CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12037_p0 (9768)

Formula C₄₅H₆₀ClN₇O₉S

MW 910.52

InChIKey OTXAMWFYPMNDME-IVPDLBNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 130

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 16

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.61

logP 6.9308

PSA 222.02

MR 247.725

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.03137

PM7_Total_Energy_ev -10740.74471

PM7_Electronic_Energy_ev -146503.49749

PM7_Dipole_Debye 4.66303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 801.92

PM7_COSMO_Volue_cubic_ang 1090.74

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 3.2635926848085286

OPENEYE_Name (1~{R},2~{R})-1-[[(2~{S},4~{R})-1-[(2~{S})-2-[[(1~{R},5~{S})-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-(2-morpholinoethoxy)-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid

SMILES c1cc(c(c2c1c(cc(n2)c3csc(n3)NC(C)C)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CC6CC6C5)C(=O)NC7(CC7CC)C(=O)O)Cl)OCCN8CCOCC8

Canonical_SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]2[C@@H](C1)C2)Oc1cc(nc2c1ccc(c2Cl)OCCN1CCOCC1)c1csc(n1)NC(C)C)C(=O)O

InChI 1/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/f/h47,50-51,56H

InChI_3D 1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1

AuxInfo 1/1/N:34,35,36,37,38,39,40,1,2,22,23,41,25,26,42,18,19,20,17,3,21,24,4,44,28,29,30,32,31,5,10,11,27,7,8,9,6,43,13,15,14,12,16,45,33,63,50,46,47,52,51,49,48,53,55,54,58,56,57,60,59,61,62/E:(2,3)(4,5,6)(10,11)(13,14)(17,18)(25,26)(56,57)/F:34,35,36,37,38,39,40,1,2,22,23,41,25,26,42,18,19,20,17,3,21,24,4,44,28,29,30,32,31,5,10,11,27,7,8,9,6,43,13,15,14,12,16,45,33,63,50,46,47,52,51,49,48,53,55,58,54,56,57,60,59,61,62/E:(2,3)(4,5,6)(10,11)(13,14)(17,18)(25,26)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d5;s2;d3s5;s6d7;s3;d4s10;;;;;;;;;;;;;;s22;s23;s13s17;s18s19;s18s20s28;s21;s17s24;s19s20;s14s21s30;;;;;;;s30s34;;s41;s15;s35s36;s37s38s39s43;s6d10;s11d12;s15s24s27;s22s23s41;s12s44;s13s33;s16s43;d13;d14;d15;d16;s25s26;s14;s8s31;s7s42;s16s32;s4s12;s9;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s50;s51;s52;s58;/rC:.8707,-.4993,0;;3.4805,-.0073,0;4.4646,2.4906,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;5.9416,1.8259,0;6.1474,-3.1483,0;8.7447,-4.7473,0;2.9098,-5.2949,0;3.087,-6.7905,0;4.4128,-2.3234,0;1.7321,-11.3281,0;1.1219,-9.4349,0;2.7306,-9.6079,0;8.5479,-2.786,0;-3.4553,-1.0014,0;-4.3272,.4986,0;2.8677,-2.8166,0;-4.3243,-1.5065,0;-5.1962,-.0066,0;4.4062,-3.3233,0;1.3275,-10.4135,0;2.3217,-10.5204,0;9.3746,-3.3486,0;3.4615,-2.0101,0;1.9891,-8.9369,0;8.4728,-3.785,0;10.7694,-1.9153,0;9.0789,1.8475,0;7.4672,3.0317,0;-.0262,-5.9115,0;1.158,-6.6846,0;.747,-4.7273,0;10.072,-2.632,0;-2.5966,.5012,0;-1.732,1.0038,0;1.9311,-5.5005,0;8.2731,2.4396,0;.9525,-5.706,0;2.6125,1.5125,0;5.2667,1.0858,0;3.4546,-3.6319,0;-3.4611,-.0014,0;7.681,1.6337,0;6.7315,-3.96,0;2.1367,-6.4791,0;6.5583,-2.2366,0;9.7141,-4.993,0;3.5771,-6.0397,0;3.8317,-6.1231,0;-5.1992,-1.0117,0;8.0473,-5.464,0;2.5983,-1.5053,0;-.8675,1.5063,0;3.2925,-7.7691,0;5.4431,2.698,0;.8707,2.5185,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;4.0943,2.8265,0;4.5191,-1.8348,0;4.9098,-2.3785,0;1.3169,-11.6068,0;2.0786,-11.6886,0;.9196,-8.9777,0;.646,-9.5883,0;3.163,-9.859,0;3.0255,-9.2042,0;8.7534,-2.3301,0;8.0634,-2.6626,0;-2.9633,-.9121,0;-3.2824,-1.4705,0;-4.6494,.881,0;-4.0062,.882,0;2.4944,-3.1493,0;2.498,-2.4799,0;-4.001,-1.888,0;-4.643,-1.8918,0;-5.6887,-.0929,0;-5.3677,.4631,0;4.5089,-3.8126,0;.8516,-10.5669,0;2.7541,-10.7715,0;9.6671,-3.7542,0;3.6671,-1.5543,0;1.6962,-8.5317,0;11.1278,-2.264,0;10.4111,-1.5666,0;11.1182,-1.557,0;9.375,2.2504,0;8.7829,1.4446,0;9.4819,1.5515,0;7.1712,2.6288,0;7.7632,3.4346,0;7.0643,3.3277,0;-.1289,-5.4222,0;.0766,-6.4008,0;-.5155,-6.0143,0;.6687,-6.7874,0;1.6473,-6.5819,0;1.2608,-7.174,0;1.2363,-4.6246,0;.2576,-4.8301,0;.6442,-4.238,0;10.4304,-2.9807,0;9.7137,-2.2833,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;1.8284,-5.0111,0;8.5691,2.8425,0;7.8819,1.1759,0;6.5261,-4.4158,0;1.7643,-6.8128,0;8.1832,-5.9452,0;

Duplicates DB12037_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12037_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12037_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12037_p0.sdf

Formula	C₄₅H₆₀ClN₇O₉S
MW	910.52
InChIKey	OTXAMWFYPMNDME-IVPDLBNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	130
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	16
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.61
logP	6.9308
PSA	222.02
MR	247.725
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.03137
PM7_Total_Energy_ev	-10740.74471
PM7_Electronic_Energy_ev	-146503.49749
PM7_Dipole_Debye	4.66303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	801.92
PM7_COSMO_Volue_cubic_ang	1090.74
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	3.2635926848085286
OPENEYE_Name	(1~{R},2~{R})-1-[[(2~{S},4~{R})-1-[(2~{S})-2-[[(1~{R},5~{S})-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-(2-morpholinoethoxy)-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid
SMILES	c1cc(c(c2c1c(cc(n2)c3csc(n3)NC(C)C)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CC6CC6C5)C(=O)NC7(CC7CC)C(=O)O)Cl)OCCN8CCOCC8
Canonical_SMILES	CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]2[C@@H](C1)C2)Oc1cc(nc2c1ccc(c2Cl)OCCN1CCOCC1)c1csc(n1)NC(C)C)C(=O)O
InChI	1/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/f/h47,50-51,56H
InChI_3D	1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1
AuxInfo	1/1/N:34,35,36,37,38,39,40,1,2,22,23,41,25,26,42,18,19,20,17,3,21,24,4,44,28,29,30,32,31,5,10,11,27,7,8,9,6,43,13,15,14,12,16,45,33,63,50,46,47,52,51,49,48,53,55,54,58,56,57,60,59,61,62/E:(2,3)(4,5,6)(10,11)(13,14)(17,18)(25,26)(56,57)/F:34,35,36,37,38,39,40,1,2,22,23,41,25,26,42,18,19,20,17,3,21,24,4,44,28,29,30,32,31,5,10,11,27,7,8,9,6,43,13,15,14,12,16,45,33,63,50,46,47,52,51,49,48,53,55,58,54,56,57,60,59,61,62/E:(2,3)(4,5,6)(10,11)(13,14)(17,18)(25,26)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d5;s2;d3s5;s6d7;s3;d4s10;;;;;;;;;;;;;;s22;s23;s13s17;s18s19;s18s20s28;s21;s17s24;s19s20;s14s21s30;;;;;;;s30s34;;s41;s15;s35s36;s37s38s39s43;s6d10;s11d12;s15s24s27;s22s23s41;s12s44;s13s33;s16s43;d13;d14;d15;d16;s25s26;s14;s8s31;s7s42;s16s32;s4s12;s9;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s50;s51;s52;s58;/rC:.8707,-.4993,0;;3.4805,-.0073,0;4.4646,2.4906,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;5.9416,1.8259,0;6.1474,-3.1483,0;8.7447,-4.7473,0;2.9098,-5.2949,0;3.087,-6.7905,0;4.4128,-2.3234,0;1.7321,-11.3281,0;1.1219,-9.4349,0;2.7306,-9.6079,0;8.5479,-2.786,0;-3.4553,-1.0014,0;-4.3272,.4986,0;2.8677,-2.8166,0;-4.3243,-1.5065,0;-5.1962,-.0066,0;4.4062,-3.3233,0;1.3275,-10.4135,0;2.3217,-10.5204,0;9.3746,-3.3486,0;3.4615,-2.0101,0;1.9891,-8.9369,0;8.4728,-3.785,0;10.7694,-1.9153,0;9.0789,1.8475,0;7.4672,3.0317,0;-.0262,-5.9115,0;1.158,-6.6846,0;.747,-4.7273,0;10.072,-2.632,0;-2.5966,.5012,0;-1.732,1.0038,0;1.9311,-5.5005,0;8.2731,2.4396,0;.9525,-5.706,0;2.6125,1.5125,0;5.2667,1.0858,0;3.4546,-3.6319,0;-3.4611,-.0014,0;7.681,1.6337,0;6.7315,-3.96,0;2.1367,-6.4791,0;6.5583,-2.2366,0;9.7141,-4.993,0;3.5771,-6.0397,0;3.8317,-6.1231,0;-5.1992,-1.0117,0;8.0473,-5.464,0;2.5983,-1.5053,0;-.8675,1.5063,0;3.2925,-7.7691,0;5.4431,2.698,0;.8707,2.5185,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;4.0943,2.8265,0;4.5191,-1.8348,0;4.9098,-2.3785,0;1.3169,-11.6068,0;2.0786,-11.6886,0;.9196,-8.9777,0;.646,-9.5883,0;3.163,-9.859,0;3.0255,-9.2042,0;8.7534,-2.3301,0;8.0634,-2.6626,0;-2.9633,-.9121,0;-3.2824,-1.4705,0;-4.6494,.881,0;-4.0062,.882,0;2.4944,-3.1493,0;2.498,-2.4799,0;-4.001,-1.888,0;-4.643,-1.8918,0;-5.6887,-.0929,0;-5.3677,.4631,0;4.5089,-3.8126,0;.8516,-10.5669,0;2.7541,-10.7715,0;9.6671,-3.7542,0;3.6671,-1.5543,0;1.6962,-8.5317,0;11.1278,-2.264,0;10.4111,-1.5666,0;11.1182,-1.557,0;9.375,2.2504,0;8.7829,1.4446,0;9.4819,1.5515,0;7.1712,2.6288,0;7.7632,3.4346,0;7.0643,3.3277,0;-.1289,-5.4222,0;.0766,-6.4008,0;-.5155,-6.0143,0;.6687,-6.7874,0;1.6473,-6.5819,0;1.2608,-7.174,0;1.2363,-4.6246,0;.2576,-4.8301,0;.6442,-4.238,0;10.4304,-2.9807,0;9.7137,-2.2833,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;1.8284,-5.0111,0;8.5691,2.8425,0;7.8819,1.1759,0;6.5261,-4.4158,0;1.7643,-6.8128,0;8.1832,-5.9452,0;
Duplicates	DB12037_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12037_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12037_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12037_p0.sdf