CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12069 (9801)

Formula C₄₃H₅₃N₅O₈S

MW 799.98

InChIKey MHFMTUBUVQZIRE-XAIUAXLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.18

logP 6.7313

PSA 172.69

MR 224.982

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.38976

PM7_Total_Energy_ev -9465.5487

PM7_Electronic_Energy_ev -124948.48358

PM7_Dipole_Debye 4.9657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 683.31

PM7_COSMO_Volue_cubic_ang 981.5

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.3228210333290438

OPENEYE_Name (2~{S},4~{R})-~{N}-[(1~{R},2~{S})-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2~{S})-3,3-dimethyl-2-[2-oxo-2-(1-piperidyl)ethyl]butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)c2cc(c3ccc(cc3n2)OC)OC4CC(N(C4)C(=O)C(CC(=O)N5CCCCC5)C(C)(C)C)C(=O)NC6(CC6C=C)C(=O)NS(=O)(=O)C7CC7

Canonical_SMILES COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)N1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccccc1

InChI 1/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/f/h45-46H

InChI_3D 1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1

AuxInfo 1/1/N:16,37,38,39,40,17,1,22,2,3,23,24,5,6,7,25,26,4,29,30,8,28,41,9,27,31,11,32,13,34,35,10,42,15,12,33,14,20,18,21,19,43,36,44,47,48,45,46,51,49,52,50,53,54,56,55,57/E:(2,3,4)(9,10)(11,12)(13,14)(16,17)(19,20)(53,54)/F:m/E:m/CRV:57.6/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;s8d10;s7d8;d9s10;s9s11;;d16;;;;;;s22;s22;;s25;;;s23;s24;;s17s27;s18s28;s28s31;s25s26;s19s27s32;;;;;s20;s21s41;s37s38s39s42;s12d15;s20s29s30;s21s31s33;s18s36;s19;d18;d19;d20;d21;;;s14s34;s13s40;s35s48d53d54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s47;s48;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;11.6888,-3.2562,0;10.7194,-3.0106,0;6.7949,-3.5269,0;9.3921,-5.126,0;3.2231,-7.1237,0;3.7907,-4.9608,0;.4224,-9.633,0;1.3719,-9.9471,0;.2141,-8.655,0;10.4394,-8.3888,0;10.0295,-9.3009,0;9.1953,-3.1646,0;5.0602,-2.702,0;2.1205,-9.2764,0;.9627,-7.9842,0;3.5151,-3.1952,0;10.022,-3.7273,0;5.0536,-3.7019,0;4.109,-2.3887,0;9.4425,-8.489,0;9.1202,-4.1636,0;.8547,-5.5774,0;2.0389,-6.3505,0;1.6279,-4.3932,0;-.8705,2.5063,0;3.0176,-6.145,0;2.812,-5.1664,0;1.8334,-5.3719,0;2.6125,1.5125,0;1.9197,-8.2915,0;4.102,-4.0105,0;7.3789,-4.3386,0;8.6947,-5.8426,0;7.2058,-2.6152,0;10.3615,-5.3716,0;4.1734,-7.435,0;4.458,-5.7056,0;9.9289,-6.533,0;8.0043,-7.0769,0;2.5983,-1.5053,0;-.8675,1.5063,0;8.9666,-6.8049,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;12.0375,-2.8979,0;11.8248,-3.7374,0;10.5835,-2.5294,0;-.0773,-9.6498,0;.3512,-10.1279,0;1.1352,-10.3876,0;1.7648,-10.2563,0;-.0503,-8.2305,0;-.2496,-8.842,0;10.9241,-8.5116,0;10.4764,-7.8902,0;9.6812,-9.6596,0;10.4431,-9.5818,0;9.4008,-2.7087,0;8.7108,-3.0412,0;5.1665,-2.2134,0;5.5572,-2.7571,0;2.3836,-9.7015,0;2.5853,-9.092,0;1.1968,-7.5423,0;.5689,-7.6762,0;3.1418,-3.5279,0;3.1454,-2.8586,0;10.3145,-4.1328,0;5.1563,-4.1912,0;4.3145,-1.9329,0;8.9924,-8.7068,0;.752,-5.0881,0;.9575,-6.0667,0;.3654,-5.6802,0;1.5496,-6.4533,0;2.5282,-6.2478,0;2.1417,-6.8399,0;2.1172,-4.2905,0;1.1385,-4.496,0;1.5251,-3.9039,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.5282,-6.2478,0;3.5069,-6.0422,0;2.7093,-4.677,0;7.1735,-4.7944,0;8.21,-5.7198,0;

Duplicates DB12069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12069.sdf

Formula	C₄₃H₅₃N₅O₈S
MW	799.98
InChIKey	MHFMTUBUVQZIRE-XAIUAXLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.18
logP	6.7313
PSA	172.69
MR	224.982
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.38976
PM7_Total_Energy_ev	-9465.5487
PM7_Electronic_Energy_ev	-124948.48358
PM7_Dipole_Debye	4.9657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	683.31
PM7_COSMO_Volue_cubic_ang	981.5
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.3228210333290438
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{R},2~{S})-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2~{S})-3,3-dimethyl-2-[2-oxo-2-(1-piperidyl)ethyl]butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)c2cc(c3ccc(cc3n2)OC)OC4CC(N(C4)C(=O)C(CC(=O)N5CCCCC5)C(C)(C)C)C(=O)NC6(CC6C=C)C(=O)NS(=O)(=O)C7CC7
Canonical_SMILES	COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)N1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccccc1
InChI	1/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/f/h45-46H
InChI_3D	1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1
AuxInfo	1/1/N:16,37,38,39,40,17,1,22,2,3,23,24,5,6,7,25,26,4,29,30,8,28,41,9,27,31,11,32,13,34,35,10,42,15,12,33,14,20,18,21,19,43,36,44,47,48,45,46,51,49,52,50,53,54,56,55,57/E:(2,3,4)(9,10)(11,12)(13,14)(16,17)(19,20)(53,54)/F:m/E:m/CRV:57.6/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;s8d10;s7d8;d9s10;s9s11;;d16;;;;;;s22;s22;;s25;;;s23;s24;;s17s27;s18s28;s28s31;s25s26;s19s27s32;;;;;s20;s21s41;s37s38s39s42;s12d15;s20s29s30;s21s31s33;s18s36;s19;d18;d19;d20;d21;;;s14s34;s13s40;s35s48d53d54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s47;s48;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;11.6888,-3.2562,0;10.7194,-3.0106,0;6.7949,-3.5269,0;9.3921,-5.126,0;3.2231,-7.1237,0;3.7907,-4.9608,0;.4224,-9.633,0;1.3719,-9.9471,0;.2141,-8.655,0;10.4394,-8.3888,0;10.0295,-9.3009,0;9.1953,-3.1646,0;5.0602,-2.702,0;2.1205,-9.2764,0;.9627,-7.9842,0;3.5151,-3.1952,0;10.022,-3.7273,0;5.0536,-3.7019,0;4.109,-2.3887,0;9.4425,-8.489,0;9.1202,-4.1636,0;.8547,-5.5774,0;2.0389,-6.3505,0;1.6279,-4.3932,0;-.8705,2.5063,0;3.0176,-6.145,0;2.812,-5.1664,0;1.8334,-5.3719,0;2.6125,1.5125,0;1.9197,-8.2915,0;4.102,-4.0105,0;7.3789,-4.3386,0;8.6947,-5.8426,0;7.2058,-2.6152,0;10.3615,-5.3716,0;4.1734,-7.435,0;4.458,-5.7056,0;9.9289,-6.533,0;8.0043,-7.0769,0;2.5983,-1.5053,0;-.8675,1.5063,0;8.9666,-6.8049,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;12.0375,-2.8979,0;11.8248,-3.7374,0;10.5835,-2.5294,0;-.0773,-9.6498,0;.3512,-10.1279,0;1.1352,-10.3876,0;1.7648,-10.2563,0;-.0503,-8.2305,0;-.2496,-8.842,0;10.9241,-8.5116,0;10.4764,-7.8902,0;9.6812,-9.6596,0;10.4431,-9.5818,0;9.4008,-2.7087,0;8.7108,-3.0412,0;5.1665,-2.2134,0;5.5572,-2.7571,0;2.3836,-9.7015,0;2.5853,-9.092,0;1.1968,-7.5423,0;.5689,-7.6762,0;3.1418,-3.5279,0;3.1454,-2.8586,0;10.3145,-4.1328,0;5.1563,-4.1912,0;4.3145,-1.9329,0;8.9924,-8.7068,0;.752,-5.0881,0;.9575,-6.0667,0;.3654,-5.6802,0;1.5496,-6.4533,0;2.5282,-6.2478,0;2.1417,-6.8399,0;2.1172,-4.2905,0;1.1385,-4.496,0;1.5251,-3.9039,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.5282,-6.2478,0;3.5069,-6.0422,0;2.7093,-4.677,0;7.1735,-4.7944,0;8.21,-5.7198,0;
Duplicates	DB12069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12069.sdf