CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15652_p7_t0 (12570)

Formula C₄₂H₅₁N₈O₆

MW 763.92

InChIKey LCHMHYPWGWYXEL-ARJYWRBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.28

logP 7.7332

PSA 177.54

MR 222.398

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.72898

PM7_Total_Energy_ev -9103.36805

PM7_Electronic_Energy_ev -106344.84899

PM7_Dipole_Debye 27.56092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 719.79

PM7_COSMO_Volue_cubic_ang 926.52

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 6.509

PM7_Global_Hardness_ev 3.2545

PM7_Global_Softness_ev 0.30726686126901215

PM7_Chemical_Potential_ev -7.0435

PM7_Electronigativity_ev 7.0435

PM7_Back_Donation_Energy_ev -0.813625

PM7_Electrophilicity_ev 7.621891573206329

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[4-[6-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-benzimidazol-5-yl]-2-naphthyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1cc(cc2c1cc(cc2)c3c[nH]c([nH+]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)c5ccc6c(c5)nc([nH]6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc([nH]1)c1ccc2c(c1)ccc(c2)c1ccc2c(c1)nc([nH]2)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C

InChI 1/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/p+1/fC42H51N8O6/h43-44,46-48H/q+1

InChI_3D 1S/C42H51N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36,43,46H,7-10,17-18H2,1-6H3,(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:35,36,33,34,38,37,26,25,28,27,3,1,2,4,5,6,30,29,7,8,9,10,42,41,11,13,12,15,14,17,16,18,32,31,40,39,20,19,22,21,24,23,45,46,43,44,50,49,48,47,52,51,54,53,56,55/E:(1,2)(3,4)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;s2s7;s1s8d11;s3d7;s4d8;s5d9s13;s9;s6d16;d10s14;;;;;;;;;s25;s26;s25;s26;s19s27;s20s28;;;;;;;s21;s22;s33s34s39;s35s36s40;s16d19;s18d20;s10s20;s17s19;s21s29s31;s22s30s32;s23s39;s24s40;d21;d22;d23;d24;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s41;s42;s45;s46;s49;s50;s44;/rC:-2.61,-1.5068,0;-1.7281,-4.0139,0;-1.7377,-1.0066,0;-2.5961,-4.5201,0;;.868,.5079,0;-.8653,-2.5075,0;-3.4715,-3.0109,0;.868,-1.5037,0;-4.4316,-5.5159,0;-1.7296,-3.0138,0;-2.6014,-2.5123,0;-.8653,-1.507,0;-3.4679,-4.0186,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3326,-4.5208,0;3.2858,-.5036,0;-5.9158,-4.8622,0;2.6683,-2.3817,0;-8.4087,-5.7363,0;4.1732,-4.2438,0;-8.5412,-7.2365,0;5.7675,-1.1633,0;-7.576,-3.2826,0;5.2658,-.2966,0;-6.7074,-3.7812,0;5.0973,-1.9054,0;-8.3156,-3.9555,0;4.2858,-.5035,0;-6.9108,-4.7619,0;1.6736,-4.3844,0;2.6763,-5.3817,0;-10.4097,-4.7383,0;-11.4087,-5.7393,0;5.6755,-5.1058,0;-7.6736,-8.7356,0;2.671,-3.3817,0;-9.4087,-5.7373,0;2.6736,-4.3817,0;-10.4087,-5.7383,0;2.6938,-1.3184,0;-5.2462,-4.1135,0;-5.4105,-5.727,0;2.6938,.311,0;4.1815,-1.5027,0;-7.9096,-4.8698,0;3.671,-3.3791,0;-9.4077,-6.7373,0;1.801,-1.884,0;-7.9078,-6.6018,0;3.6755,-5.1111,0;-7.6756,-6.7356,0;5.1732,-4.2411,0;-8.5402,-8.2365,0;-3.0437,-1.258,0;-1.2943,-4.2626,0;-1.7377,-.5066,0;-2.5947,-5.0201,0;-.4337,.2487,0;.868,1.0079,0;-.4315,-2.7562,0;-3.9045,-2.7609,0;.8677,-2.0037,0;-4.0586,-5.8489,0;6.1719,-.8693,0;6.1018,-1.5351,0;-7.2835,-2.8771,0;-7.949,-2.9496,0;5.1115,.179,0;5.7225,-.0931,0;-6.2312,-3.9337,0;-6.5055,-3.3237,0;5.5019,-2.1991,0;4.8484,-2.3391,0;-8.6108,-3.5519,0;-8.7483,-4.206,0;4.2338,-.0062,0;-6.909,-5.2619,0;1.6749,-4.8844,0;1.6723,-3.8844,0;1.1736,-4.3857,0;2.1763,-5.383,0;3.1763,-5.3804,0;2.6776,-5.8817,0;-9.9097,-4.7378,0;-10.9097,-4.7388,0;-10.4102,-4.2383,0;-11.4092,-5.2393,0;-11.4082,-6.2393,0;-11.9087,-5.7398,0;6.1079,-4.8547,0;5.2432,-5.357,0;5.9267,-5.5382,0;-7.9232,-9.1688,0;-7.4241,-8.3023,0;-7.2404,-8.9852,0;2.171,-3.383,0;-9.4092,-5.2373,0;3.1736,-4.3804,0;-10.4082,-6.2383,0;-5.612,-6.1846,0;2.8483,.7865,0;3.9198,-2.9454,0;-9.8404,-6.9878,0;-5.3508,-3.6246,0;

Duplicates DB15652_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p7_t0.sdf

Formula	C₄₂H₅₁N₈O₆
MW	763.92
InChIKey	LCHMHYPWGWYXEL-ARJYWRBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.28
logP	7.7332
PSA	177.54
MR	222.398
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.72898
PM7_Total_Energy_ev	-9103.36805
PM7_Electronic_Energy_ev	-106344.84899
PM7_Dipole_Debye	27.56092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	719.79
PM7_COSMO_Volue_cubic_ang	926.52
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	6.509
PM7_Global_Hardness_ev	3.2545
PM7_Global_Softness_ev	0.30726686126901215
PM7_Chemical_Potential_ev	-7.0435
PM7_Electronigativity_ev	7.0435
PM7_Back_Donation_Energy_ev	-0.813625
PM7_Electrophilicity_ev	7.621891573206329
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[4-[6-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-benzimidazol-5-yl]-2-naphthyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc(cc2c1cc(cc2)c3c[nH]c([nH+]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)c5ccc6c(c5)nc([nH]6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc([nH]1)c1ccc2c(c1)ccc(c2)c1ccc2c(c1)nc([nH]2)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
InChI	1/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/p+1/fC42H51N8O6/h43-44,46-48H/q+1
InChI_3D	1S/C42H51N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36,43,46H,7-10,17-18H2,1-6H3,(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:35,36,33,34,38,37,26,25,28,27,3,1,2,4,5,6,30,29,7,8,9,10,42,41,11,13,12,15,14,17,16,18,32,31,40,39,20,19,22,21,24,23,45,46,43,44,50,49,48,47,52,51,54,53,56,55/E:(1,2)(3,4)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;s2s7;s1s8d11;s3d7;s4d8;s5d9s13;s9;s6d16;d10s14;;;;;;;;;s25;s26;s25;s26;s19s27;s20s28;;;;;;;s21;s22;s33s34s39;s35s36s40;s16d19;s18d20;s10s20;s17s19;s21s29s31;s22s30s32;s23s39;s24s40;d21;d22;d23;d24;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s41;s42;s45;s46;s49;s50;s44;/rC:-2.61,-1.5068,0;-1.7281,-4.0139,0;-1.7377,-1.0066,0;-2.5961,-4.5201,0;;.868,.5079,0;-.8653,-2.5075,0;-3.4715,-3.0109,0;.868,-1.5037,0;-4.4316,-5.5159,0;-1.7296,-3.0138,0;-2.6014,-2.5123,0;-.8653,-1.507,0;-3.4679,-4.0186,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3326,-4.5208,0;3.2858,-.5036,0;-5.9158,-4.8622,0;2.6683,-2.3817,0;-8.4087,-5.7363,0;4.1732,-4.2438,0;-8.5412,-7.2365,0;5.7675,-1.1633,0;-7.576,-3.2826,0;5.2658,-.2966,0;-6.7074,-3.7812,0;5.0973,-1.9054,0;-8.3156,-3.9555,0;4.2858,-.5035,0;-6.9108,-4.7619,0;1.6736,-4.3844,0;2.6763,-5.3817,0;-10.4097,-4.7383,0;-11.4087,-5.7393,0;5.6755,-5.1058,0;-7.6736,-8.7356,0;2.671,-3.3817,0;-9.4087,-5.7373,0;2.6736,-4.3817,0;-10.4087,-5.7383,0;2.6938,-1.3184,0;-5.2462,-4.1135,0;-5.4105,-5.727,0;2.6938,.311,0;4.1815,-1.5027,0;-7.9096,-4.8698,0;3.671,-3.3791,0;-9.4077,-6.7373,0;1.801,-1.884,0;-7.9078,-6.6018,0;3.6755,-5.1111,0;-7.6756,-6.7356,0;5.1732,-4.2411,0;-8.5402,-8.2365,0;-3.0437,-1.258,0;-1.2943,-4.2626,0;-1.7377,-.5066,0;-2.5947,-5.0201,0;-.4337,.2487,0;.868,1.0079,0;-.4315,-2.7562,0;-3.9045,-2.7609,0;.8677,-2.0037,0;-4.0586,-5.8489,0;6.1719,-.8693,0;6.1018,-1.5351,0;-7.2835,-2.8771,0;-7.949,-2.9496,0;5.1115,.179,0;5.7225,-.0931,0;-6.2312,-3.9337,0;-6.5055,-3.3237,0;5.5019,-2.1991,0;4.8484,-2.3391,0;-8.6108,-3.5519,0;-8.7483,-4.206,0;4.2338,-.0062,0;-6.909,-5.2619,0;1.6749,-4.8844,0;1.6723,-3.8844,0;1.1736,-4.3857,0;2.1763,-5.383,0;3.1763,-5.3804,0;2.6776,-5.8817,0;-9.9097,-4.7378,0;-10.9097,-4.7388,0;-10.4102,-4.2383,0;-11.4092,-5.2393,0;-11.4082,-6.2393,0;-11.9087,-5.7398,0;6.1079,-4.8547,0;5.2432,-5.357,0;5.9267,-5.5382,0;-7.9232,-9.1688,0;-7.4241,-8.3023,0;-7.2404,-8.9852,0;2.171,-3.383,0;-9.4092,-5.2373,0;3.1736,-4.3804,0;-10.4082,-6.2383,0;-5.612,-6.1846,0;2.8483,.7865,0;3.9198,-2.9454,0;-9.8404,-6.9878,0;-5.3508,-3.6246,0;
Duplicates	DB15652_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p7_t0.sdf