CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11713_p7 (9418)

Formula C₄₉H₅₇FN₁₀O₇S

MW 949.11

InChIKey AXWDHVUJXNOWCC-FTXSLQLQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 125

Number_Heavy_Atoms 68

Number_Rings 10

Number_Bonds 134

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 17

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 4

XLogP3 0

XLogP 7.24

logP 9.675

PSA 235.73

MR 262.696

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.95378

PM7_Total_Energy_ev -11345.0972

PM7_Electronic_Energy_ev -144034.83295

PM7_Dipole_Debye 7.29139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.356

PM7_LUMO_Energy_ev -5.353

PM7_COSMO_Area_square_ang 882.9

PM7_COSMO_Volue_cubic_ang 1124.02

PM7_Electron_Affinity_ev 5.353

PM7_Ionization_Energy_ev 12.356

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -8.8545

PM7_Electronigativity_ev 8.8545

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 11.19551195916036

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[(6~{S})-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-3-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]-6~{H}-indolo[1,2-c][1,3]benzoxazin-10-yl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1cc2c(cc1c3c[nH+]c([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)cc-5n2C(Oc6c5c(cc(c6)c7c[nH+]c([nH]7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)F)c9cnc(s9)C1CC1

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc([nH]1)c1cc(F)c2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1cnc(s1)C1CC1)C(C)C

InChI 1/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/p+2/fC49H57FN10O7S/h51-52,54-57H/q+2

InChI_3D 1S/C49H57FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47,51-52,54-55H,7-12,15-16H2,1-6H3,(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1

AuxInfo 1/1/N:40,41,42,43,44,45,28,29,30,31,32,33,1,2,34,35,3,6,4,5,7,8,9,48,49,39,11,12,10,16,18,19,14,37,38,17,15,20,13,46,47,21,22,23,24,25,36,26,27,67,50,51,52,53,54,58,59,56,57,55,60,61,62,63,65,66,64,68/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s3s4;s1d3;d5s6;;s2d10;s5d13;d6s13;d4s13;d7s11;d8s12;d9;;;;;;;;;;s28;s29;;s32;s28;s29;s20;s21s30;s22s31;s23s32s33;;;;;;;s24;s25;s40s41s46;s42s43s47;s7d21;s8d22;s9d23;s18s21;s19s22;s14s17s36;s24s34s37;s25s35s38;s26s46;s27s47;d24;d25;d26;d27;s15s36;s26s44;s27s45;s16;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s53;s54;s58;s59;s50;s51;/rC:-6.1086,-2.5318,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-3.489,-1.0017,0;.0037,-1.0053,0;-.8777,.4982,0;-7.8886,-1.4236,0;1.7778,.1003,0;-1.3377,-4.7703,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-1.7411,-.0096,0;-2.6075,-1.5147,0;-6.9762,-1.0142,0;.8633,.5048,0;-1.092,-3.8009,0;-8.0602,.1891,0;1.9408,1.7139,0;.2804,-4.6608,0;-8.0145,2.8304,0;4.2328,4.1381,0;-5.8825,3.9199,0;6.4587,5.0199,0;-10.0817,1.2682,0;1.6875,4.6233,0;-9.3353,.6005,0;1.693,3.6218,0;1.1784,-5.9045,0;2.0785,-5.4687,0;-9.6756,2.182,0;2.6376,4.9351,0;-1.7342,-3.0343,0;-8.4683,1.1021,0;2.6465,3.3153,0;1.2501,-4.9052,0;-6.2594,1.4449,0;-5.0771,2.2208,0;4.351,6.371,0;5.7144,6.7467,0;-6.4257,5.5646,0;7.3141,6.5259,0;-7.0353,2.6272,0;4.7267,5.0076,0;-6.0562,2.424,0;5.2206,5.8772,0;-8.5589,-.6795,0;2.4441,.8479,0;-.4891,-5.3019,0;-7.0776,-.0191,0;.9593,1.5004,0;-2.6094,-2.5281,0;-8.68,2.0841,0;3.2328,4.131,0;-6.8321,3.6064,0;5.5962,4.5138,0;-8.328,3.78,0;4.7389,3.2756,0;-5.1362,3.2544,0;7.3282,4.526,0;-.8564,-2.5285,0;-5.6793,4.8991,0;6.4516,6.0198,0;-2.6106,.4844,0;-.0944,-3.7289,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.4911,-.5017,0;.4376,-1.2537,0;-.8815,.9982,0;-7.9918,-1.9128,0;1.8836,-.3884,0;-1.8018,-4.9564,0;-10.3747,.863,0;-10.5151,1.5176,0;1.1905,4.5687,0;1.5817,5.112,0;-9.0407,.1965,0;-9.706,.2651,0;1.591,3.1323,0;1.1955,3.6717,0;1.315,-6.3855,0;.681,-5.9557,0;2.4271,-5.1103,0;2.371,-5.8742,0;-10.1516,2.3352,0;-9.574,2.6715,0;2.432,5.3908,0;3.0688,5.1881,0;-2.0559,-3.4171,0;-7.9931,1.2576,0;3.0807,3.0672,0;1.4549,-4.4491,0;-5.7698,1.3433,0;-6.749,1.5465,0;-6.361,.9553,0;-4.9755,2.7103,0;-5.1787,1.7312,0;-4.5875,2.1192,0;4.598,6.8058,0;4.1041,5.9363,0;3.9163,6.618,0;5.2797,6.9936,0;6.1492,6.4998,0;5.9614,7.1815,0;-6.0929,5.9378,0;-6.7585,5.1914,0;-6.7988,5.8974,0;7.0611,6.9572,0;7.5672,6.0947,0;7.7453,6.779,0;-7.1369,2.1377,0;4.2919,5.2546,0;-5.9546,2.9136,0;5.6553,5.6302,0;-6.7056,.3149,0;.5855,1.8325,0;-7.2053,3.9391,0;5.5997,4.0138,0;-9.056,-.7325,0;2.9415,.7976,0;

Duplicates DB11713_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p7.sdf

Formula	C₄₉H₅₇FN₁₀O₇S
MW	949.11
InChIKey	AXWDHVUJXNOWCC-FTXSLQLQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	125
Number_Heavy_Atoms	68
Number_Rings	10
Number_Bonds	134
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	17
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	4
XLogP3	0
XLogP	7.24
logP	9.675
PSA	235.73
MR	262.696
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.95378
PM7_Total_Energy_ev	-11345.0972
PM7_Electronic_Energy_ev	-144034.83295
PM7_Dipole_Debye	7.29139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.356
PM7_LUMO_Energy_ev	-5.353
PM7_COSMO_Area_square_ang	882.9
PM7_COSMO_Volue_cubic_ang	1124.02
PM7_Electron_Affinity_ev	5.353
PM7_Ionization_Energy_ev	12.356
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-8.8545
PM7_Electronigativity_ev	8.8545
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	11.19551195916036
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[(6~{S})-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-3-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]-6~{H}-indolo[1,2-c][1,3]benzoxazin-10-yl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc2c(cc1c3c[nH+]c([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)cc-5n2C(Oc6c5c(cc(c6)c7c[nH+]c([nH]7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)F)c9cnc(s9)C1CC1
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc([nH]1)c1cc(F)c2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1cnc(s1)C1CC1)C(C)C
InChI	1/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/p+2/fC49H57FN10O7S/h51-52,54-57H/q+2
InChI_3D	1S/C49H57FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47,51-52,54-55H,7-12,15-16H2,1-6H3,(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1
AuxInfo	1/1/N:40,41,42,43,44,45,28,29,30,31,32,33,1,2,34,35,3,6,4,5,7,8,9,48,49,39,11,12,10,16,18,19,14,37,38,17,15,20,13,46,47,21,22,23,24,25,36,26,27,67,50,51,52,53,54,58,59,56,57,55,60,61,62,63,65,66,64,68/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s3s4;s1d3;d5s6;;s2d10;s5d13;d6s13;d4s13;d7s11;d8s12;d9;;;;;;;;;;s28;s29;;s32;s28;s29;s20;s21s30;s22s31;s23s32s33;;;;;;;s24;s25;s40s41s46;s42s43s47;s7d21;s8d22;s9d23;s18s21;s19s22;s14s17s36;s24s34s37;s25s35s38;s26s46;s27s47;d24;d25;d26;d27;s15s36;s26s44;s27s45;s16;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s53;s54;s58;s59;s50;s51;/rC:-6.1086,-2.5318,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-3.489,-1.0017,0;.0037,-1.0053,0;-.8777,.4982,0;-7.8886,-1.4236,0;1.7778,.1003,0;-1.3377,-4.7703,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-1.7411,-.0096,0;-2.6075,-1.5147,0;-6.9762,-1.0142,0;.8633,.5048,0;-1.092,-3.8009,0;-8.0602,.1891,0;1.9408,1.7139,0;.2804,-4.6608,0;-8.0145,2.8304,0;4.2328,4.1381,0;-5.8825,3.9199,0;6.4587,5.0199,0;-10.0817,1.2682,0;1.6875,4.6233,0;-9.3353,.6005,0;1.693,3.6218,0;1.1784,-5.9045,0;2.0785,-5.4687,0;-9.6756,2.182,0;2.6376,4.9351,0;-1.7342,-3.0343,0;-8.4683,1.1021,0;2.6465,3.3153,0;1.2501,-4.9052,0;-6.2594,1.4449,0;-5.0771,2.2208,0;4.351,6.371,0;5.7144,6.7467,0;-6.4257,5.5646,0;7.3141,6.5259,0;-7.0353,2.6272,0;4.7267,5.0076,0;-6.0562,2.424,0;5.2206,5.8772,0;-8.5589,-.6795,0;2.4441,.8479,0;-.4891,-5.3019,0;-7.0776,-.0191,0;.9593,1.5004,0;-2.6094,-2.5281,0;-8.68,2.0841,0;3.2328,4.131,0;-6.8321,3.6064,0;5.5962,4.5138,0;-8.328,3.78,0;4.7389,3.2756,0;-5.1362,3.2544,0;7.3282,4.526,0;-.8564,-2.5285,0;-5.6793,4.8991,0;6.4516,6.0198,0;-2.6106,.4844,0;-.0944,-3.7289,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.4911,-.5017,0;.4376,-1.2537,0;-.8815,.9982,0;-7.9918,-1.9128,0;1.8836,-.3884,0;-1.8018,-4.9564,0;-10.3747,.863,0;-10.5151,1.5176,0;1.1905,4.5687,0;1.5817,5.112,0;-9.0407,.1965,0;-9.706,.2651,0;1.591,3.1323,0;1.1955,3.6717,0;1.315,-6.3855,0;.681,-5.9557,0;2.4271,-5.1103,0;2.371,-5.8742,0;-10.1516,2.3352,0;-9.574,2.6715,0;2.432,5.3908,0;3.0688,5.1881,0;-2.0559,-3.4171,0;-7.9931,1.2576,0;3.0807,3.0672,0;1.4549,-4.4491,0;-5.7698,1.3433,0;-6.749,1.5465,0;-6.361,.9553,0;-4.9755,2.7103,0;-5.1787,1.7312,0;-4.5875,2.1192,0;4.598,6.8058,0;4.1041,5.9363,0;3.9163,6.618,0;5.2797,6.9936,0;6.1492,6.4998,0;5.9614,7.1815,0;-6.0929,5.9378,0;-6.7585,5.1914,0;-6.7988,5.8974,0;7.0611,6.9572,0;7.5672,6.0947,0;7.7453,6.779,0;-7.1369,2.1377,0;4.2919,5.2546,0;-5.9546,2.9136,0;5.6553,5.6302,0;-6.7056,.3149,0;.5855,1.8325,0;-7.2053,3.9391,0;5.5997,4.0138,0;-9.056,-.7325,0;2.9415,.7976,0;
Duplicates	DB11713_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p7.sdf