CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15652_p0_t0 (12568)

Formula C₄₂H₅₀N₈O₆

MW 762.91

InChIKey LCHMHYPWGWYXEL-FGJYAILZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.95

logP 7.519

PSA 174.64

MR 221.435

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.39356

PM7_Total_Energy_ev -9095.87817

PM7_Electronic_Energy_ev -101916.97586

PM7_Dipole_Debye 1.50702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 740.28

PM7_COSMO_Volue_cubic_ang 911.26

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.4205591017330335

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-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1cc(cc2c1cc(cc2)c3c[nH]c(n3)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(n1)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)/f/h43-44,47-48H

InChI_3D 1S/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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.2477,-4.1176,0;-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;-5.4151,-5.7285,0;2.6683,-2.3817,0;-7.4068,-7.4639,0;4.1732,-4.2438,0;-9.6337,-8.3429,0;5.7675,-1.1633,0;-4.862,-7.9523,0;5.2658,-.2966,0;-4.8663,-6.9508,0;5.0973,-1.9054,0;-5.8125,-8.2629,0;4.2858,-.5035,0;-5.8195,-6.6431,0;1.6736,-4.3844,0;2.6763,-5.3817,0;-7.5277,-9.6967,0;-8.8916,-10.0707,0;5.6755,-5.1058,0;-11.3658,-8.353,0;2.671,-3.3817,0;-7.9017,-8.3329,0;2.6736,-4.3817,0;-8.3967,-9.2018,0;2.6938,-1.3184,0;-4.4361,-5.5168,0;-5.9187,-4.8594,0;2.6938,.311,0;4.1815,-1.5027,0;-6.4068,-7.4581,0;3.671,-3.3791,0;-8.7706,-7.8379,0;1.801,-1.884,0;-7.9118,-6.6008,0;3.6755,-5.1111,0;-9.6279,-9.3429,0;5.1732,-4.2411,0;-10.5027,-7.848,0;-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;-5.3521,-3.6286,0;6.1719,-.8693,0;6.1018,-1.5351,0;-4.365,-7.8983,0;-4.7568,-8.4411,0;5.1115,.179,0;5.7225,-.0931,0;-4.7637,-6.4614,0;-4.3689,-7.0013,0;5.5019,-2.1991,0;4.8484,-2.3391,0;-5.6075,-8.7189,0;-6.2441,-8.5153,0;4.2338,-.0062,0;-6.2533,-6.3945,0;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;-7.2803,-9.2623,0;-7.7752,-10.1312,0;-7.0933,-9.9442,0;-9.3261,-9.8232,0;-8.4572,-10.3182,0;-9.1391,-10.5052,0;6.1079,-4.8547,0;5.2432,-5.357,0;5.9267,-5.5382,0;-11.6183,-7.9215,0;-11.1132,-8.7846,0;-11.7973,-8.6055,0;2.171,-3.383,0;-7.4673,-8.5803,0;3.1736,-4.3804,0;-8.8311,-8.9543,0;-6.4159,-4.807,0;2.8483,.7865,0;3.9198,-2.9454,0;-8.7735,-7.3379,0;

Duplicates DB15652_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t0.sdf

Formula	C₄₂H₅₀N₈O₆
MW	762.91
InChIKey	LCHMHYPWGWYXEL-FGJYAILZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.95
logP	7.519
PSA	174.64
MR	221.435
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.39356
PM7_Total_Energy_ev	-9095.87817
PM7_Electronic_Energy_ev	-101916.97586
PM7_Dipole_Debye	1.50702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	740.28
PM7_COSMO_Volue_cubic_ang	911.26
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.4205591017330335
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-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc(cc2c1cc(cc2)c3c[nH]c(n3)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(n1)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)/f/h43-44,47-48H
InChI_3D	1S/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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.2477,-4.1176,0;-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;-5.4151,-5.7285,0;2.6683,-2.3817,0;-7.4068,-7.4639,0;4.1732,-4.2438,0;-9.6337,-8.3429,0;5.7675,-1.1633,0;-4.862,-7.9523,0;5.2658,-.2966,0;-4.8663,-6.9508,0;5.0973,-1.9054,0;-5.8125,-8.2629,0;4.2858,-.5035,0;-5.8195,-6.6431,0;1.6736,-4.3844,0;2.6763,-5.3817,0;-7.5277,-9.6967,0;-8.8916,-10.0707,0;5.6755,-5.1058,0;-11.3658,-8.353,0;2.671,-3.3817,0;-7.9017,-8.3329,0;2.6736,-4.3817,0;-8.3967,-9.2018,0;2.6938,-1.3184,0;-4.4361,-5.5168,0;-5.9187,-4.8594,0;2.6938,.311,0;4.1815,-1.5027,0;-6.4068,-7.4581,0;3.671,-3.3791,0;-8.7706,-7.8379,0;1.801,-1.884,0;-7.9118,-6.6008,0;3.6755,-5.1111,0;-9.6279,-9.3429,0;5.1732,-4.2411,0;-10.5027,-7.848,0;-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;-5.3521,-3.6286,0;6.1719,-.8693,0;6.1018,-1.5351,0;-4.365,-7.8983,0;-4.7568,-8.4411,0;5.1115,.179,0;5.7225,-.0931,0;-4.7637,-6.4614,0;-4.3689,-7.0013,0;5.5019,-2.1991,0;4.8484,-2.3391,0;-5.6075,-8.7189,0;-6.2441,-8.5153,0;4.2338,-.0062,0;-6.2533,-6.3945,0;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;-7.2803,-9.2623,0;-7.7752,-10.1312,0;-7.0933,-9.9442,0;-9.3261,-9.8232,0;-8.4572,-10.3182,0;-9.1391,-10.5052,0;6.1079,-4.8547,0;5.2432,-5.357,0;5.9267,-5.5382,0;-11.6183,-7.9215,0;-11.1132,-8.7846,0;-11.7973,-8.6055,0;2.171,-3.383,0;-7.4673,-8.5803,0;3.1736,-4.3804,0;-8.8311,-8.9543,0;-6.4159,-4.807,0;2.8483,.7865,0;3.9198,-2.9454,0;-8.7735,-7.3379,0;
Duplicates	DB15652_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t0.sdf