CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11586 (9305)

Formula C₃₅H₄₆ClN₅O₉S

MW 748.29

InChIKey XRWSZZJLZRKHHD-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.59

logP 6.0452

PSA 190.71

MR 194.559

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.34961

PM7_Total_Energy_ev -8951.47653

PM7_Electronic_Energy_ev -107904.05745

PM7_Dipole_Debye 4.47603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 658.53

PM7_COSMO_Volue_cubic_ang 884.69

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 3.186185535428876

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[(2~{S},4~{R})-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1~{R},2~{S})-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

SMILES c1cc(cc2c1c(cnc2OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5)OC)Cl

Canonical_SMILES C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)Oc1ncc(c2c1cc(Cl)cc2)OC)C(=O)NS(=O)(=O)C1CC1

InChI 1/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/f/h38-40H

InChI_3D 1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1

AuxInfo 1/1/N:10,26,27,28,29,30,31,32,11,2,16,17,1,3,19,18,4,20,21,8,23,24,5,6,22,7,33,12,9,14,13,15,34,35,25,51,36,40,38,39,37,41,43,42,44,45,46,47,48,49,50/E:(2,3,4)(5,6,7)(11,12)(46,47)/F:m/E:m/CRV:51.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;d4s5;s2d3;s6;;d10;;;;;;s16;;;;s11s18;s12s19;s19s20;s16s17;s13s18s21;;;;;;;;s14;s26s27s28s33;s29s30s31;s4d9;s14s20s22;s12s25;s13;s15s33;d12;d13;d14;d15;;;s7s32;s9s23;s15s35;s24s39d45d46;s8;s1;s2;s3;s4;s10;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s38;s39;s40;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;2.6125,1.5125,0;-6.4797,4.2392,0;-5.5097,3.9962,0;-1.5865,4.523,0;-4.188,6.1151,0;1.4138,5.9649,0;2.9268,7.8204,0;-3.3467,9.9167,0;-4.1748,10.4772,0;-3.986,4.1542,0;.1503,3.7026,0;1.6941,4.2,0;-4.8142,4.7147,0;.1543,4.7026,0;1.1024,3.3919,0;-4.2474,9.4779,0;-3.9135,5.1535,0;4.3482,6.5892,0;3.5782,5.403,0;3.1619,7.3592,0;4.2047,10.1371,0;4.131,8.7248,0;2.7924,10.2108,0;3.4615,-2.0101,0;2.3919,6.173,0;3.37,6.3811,0;3.4617,9.4678,0;3.4848,1.0014,0;1.105,5.0137,0;-2.1727,5.3331,0;-3.4925,6.8336,0;2.1838,7.1511,0;-1.995,3.6102,0;-5.158,6.3581,0;.7446,6.7079,0;3.8779,7.5116,0;-4.7286,7.5207,0;-2.8054,8.0697,0;2.5983,-1.5053,0;2.6154,2.5125,0;2.7187,8.7985,0;-3.767,7.7952,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;-6.6169,4.72,0;-6.8274,3.88,0;-5.3724,3.5154,0;-2.9989,10.276,0;-3.0531,9.512,0;-4.6597,10.5993,0;-3.9706,10.9336,0;-4.1902,3.6978,0;-3.5011,4.0322,0;.0453,3.2138,0;-.3467,3.7564,0;2.0665,4.5337,0;2.0647,3.8643,0;-5.1077,5.1194,0;.0503,5.1916,0;.8981,2.9356,0;-4.7447,9.4266,0;4.2441,7.0783,0;4.4522,6.1002,0;4.8372,6.6933,0;4.0672,5.5071,0;3.0891,5.299,0;3.6822,4.914,0;2.6729,7.2552,0;3.651,7.4633,0;3.0579,7.8483,0;3.87,10.5086,0;4.5393,9.7656,0;4.5762,10.4717,0;4.5025,9.0594,0;3.7595,8.3901,0;4.4656,8.3533,0;2.4209,9.8761,0;3.1639,10.5454,0;2.4577,10.5823,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;2.496,5.6839,0;-1.9685,5.7895,0;-3.0075,6.7121,0;1.7083,7.3055,0;

Duplicates DB11586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11586.sdf

Formula	C₃₅H₄₆ClN₅O₉S
MW	748.29
InChIKey	XRWSZZJLZRKHHD-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.59
logP	6.0452
PSA	190.71
MR	194.559
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.34961
PM7_Total_Energy_ev	-8951.47653
PM7_Electronic_Energy_ev	-107904.05745
PM7_Dipole_Debye	4.47603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	658.53
PM7_COSMO_Volue_cubic_ang	884.69
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	3.186185535428876
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[(2~{S},4~{R})-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1~{R},2~{S})-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
SMILES	c1cc(cc2c1c(cnc2OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5)OC)Cl
Canonical_SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)Oc1ncc(c2c1cc(Cl)cc2)OC)C(=O)NS(=O)(=O)C1CC1
InChI	1/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/f/h38-40H
InChI_3D	1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
AuxInfo	1/1/N:10,26,27,28,29,30,31,32,11,2,16,17,1,3,19,18,4,20,21,8,23,24,5,6,22,7,33,12,9,14,13,15,34,35,25,51,36,40,38,39,37,41,43,42,44,45,46,47,48,49,50/E:(2,3,4)(5,6,7)(11,12)(46,47)/F:m/E:m/CRV:51.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;d4s5;s2d3;s6;;d10;;;;;;s16;;;;s11s18;s12s19;s19s20;s16s17;s13s18s21;;;;;;;;s14;s26s27s28s33;s29s30s31;s4d9;s14s20s22;s12s25;s13;s15s33;d12;d13;d14;d15;;;s7s32;s9s23;s15s35;s24s39d45d46;s8;s1;s2;s3;s4;s10;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s38;s39;s40;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;2.6125,1.5125,0;-6.4797,4.2392,0;-5.5097,3.9962,0;-1.5865,4.523,0;-4.188,6.1151,0;1.4138,5.9649,0;2.9268,7.8204,0;-3.3467,9.9167,0;-4.1748,10.4772,0;-3.986,4.1542,0;.1503,3.7026,0;1.6941,4.2,0;-4.8142,4.7147,0;.1543,4.7026,0;1.1024,3.3919,0;-4.2474,9.4779,0;-3.9135,5.1535,0;4.3482,6.5892,0;3.5782,5.403,0;3.1619,7.3592,0;4.2047,10.1371,0;4.131,8.7248,0;2.7924,10.2108,0;3.4615,-2.0101,0;2.3919,6.173,0;3.37,6.3811,0;3.4617,9.4678,0;3.4848,1.0014,0;1.105,5.0137,0;-2.1727,5.3331,0;-3.4925,6.8336,0;2.1838,7.1511,0;-1.995,3.6102,0;-5.158,6.3581,0;.7446,6.7079,0;3.8779,7.5116,0;-4.7286,7.5207,0;-2.8054,8.0697,0;2.5983,-1.5053,0;2.6154,2.5125,0;2.7187,8.7985,0;-3.767,7.7952,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;-6.6169,4.72,0;-6.8274,3.88,0;-5.3724,3.5154,0;-2.9989,10.276,0;-3.0531,9.512,0;-4.6597,10.5993,0;-3.9706,10.9336,0;-4.1902,3.6978,0;-3.5011,4.0322,0;.0453,3.2138,0;-.3467,3.7564,0;2.0665,4.5337,0;2.0647,3.8643,0;-5.1077,5.1194,0;.0503,5.1916,0;.8981,2.9356,0;-4.7447,9.4266,0;4.2441,7.0783,0;4.4522,6.1002,0;4.8372,6.6933,0;4.0672,5.5071,0;3.0891,5.299,0;3.6822,4.914,0;2.6729,7.2552,0;3.651,7.4633,0;3.0579,7.8483,0;3.87,10.5086,0;4.5393,9.7656,0;4.5762,10.4717,0;4.5025,9.0594,0;3.7595,8.3901,0;4.4656,8.3533,0;2.4209,9.8761,0;3.1639,10.5454,0;2.4577,10.5823,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;2.496,5.6839,0;-1.9685,5.7895,0;-3.0075,6.7121,0;1.7083,7.3055,0;
Duplicates	DB11586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11586.sdf