CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03395_p0 (3680)

Formula C₃₅H₅₆N₆O₆

MW 656.86

InChIKey KQXVERRYBYGQJZ-IZLYUUADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 105

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.1

logP 4.3966

PSA 191.69

MR 181.861

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.16697

PM7_Total_Energy_ev -7946.56335

PM7_Electronic_Energy_ev -97798.86436

PM7_Dipole_Debye 6.23979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 615.24

PM7_COSMO_Volue_cubic_ang 869.15

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.144304007927769

OPENEYE_Name 3-amino-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(CC(C)C)O)O)Cc3cnc[nH]3)NC(=O)CC(C)(C)N)OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1cnc[nH]1)NC(=O)CC(N)(C)C

InChI 1/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/f/h38-41H

InChI_3D 1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,13,14,15,16,17,1,2,3,4,28,27,24,25,26,5,6,31,18,7,9,8,32,29,30,33,10,34,11,12,35,38,36,37,39,41,40,45,42,46,43,44,47/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;s13;s13;s14;s15;s16s17;;;;;;s7;s9;s10;s18;;s11s24;s12s25;s19s20s28;s27;s28;s32s33;s21s22s26;s5d6;s6s9;s35;s10s29;s11s30;s12s32;d10;d11;d12;s33;s34;s8s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s37;s38;s38;s39;s40;s41;s45;s46;/rC:-6.5184,-1.6241,0;-5.9829,.0262,0;-7.4745,-1.3138,0;-6.939,.3365,0;;1.3131,.9519,0;-5.7774,-.9525,0;-7.6897,-.332,0;-.3065,.9519,0;-2.6448,-1.8282,0;-3.4956,.4097,0;-1.9002,2.5204,0;3.8645,3.5885,0;3.0768,4.2047,0;3.7305,2.5975,0;2.1457,3.8259,0;2.7994,2.2188,0;2.0022,2.8311,0;-4.1095,5.8656,0;-4.7268,3.9633,0;-1.0511,-3.3966,0;.2088,-2.7541,0;-9.3837,-.6927,0;-4.1129,-1.4926,0;-1.2577,1.2606,0;-1.6936,-2.1368,0;.3377,3.3712,0;-3.467,4.6058,0;-3.8042,-.5414,0;-2.2089,1.5692,0;-4.4182,4.9144,0;-.6135,3.6798,0;-2.5158,4.2971,0;-1.5647,3.9885,0;-.7424,-2.4455,0;1.0014,0,0;.5007,1.5426,0;-.4338,-1.4943,0;-2.853,-.8501,0;-2.5175,.618,0;-.9221,2.7287,0;-3.3876,-2.4976,0;-4.165,1.1526,0;-2.5696,3.2633,0;-2.2072,5.2483,0;-1.256,4.9397,0;-8.6408,-.0233,0;-6.4135,-2.1129,0;-5.611,.3604,0;-7.845,-1.6496,0;-7.0417,.8258,0;-.2944,-.4041,0;1.7888,1.1058,0;4.3405,3.4356,0;4.0986,4.0303,0;3.4482,4.5394,0;2.8112,4.6283,0;3.8361,2.1088,0;4.2301,2.6171,0;2.0415,4.3149,0;1.6459,3.8093,0;2.4299,1.8819,0;3.0662,1.7959,0;1.7694,2.3886,0;-3.6339,5.7113,0;-4.5851,6.0199,0;-3.9552,6.3412,0;-5.2024,4.1176,0;-4.2512,3.8089,0;-4.8812,3.4877,0;-1.5266,-3.2423,0;-.5755,-3.551,0;-1.2054,-3.8722,0;.0544,-3.2297,0;.3631,-2.2785,0;.6844,-2.9084,0;-9.049,-1.0642,0;-9.7184,-.3213,0;-9.7552,-1.0274,0;-3.6373,-1.6469,0;-4.2672,-1.9682,0;-1.412,.785,0;-1.1034,1.7361,0;-1.8479,-2.6124,0;-1.5393,-1.6612,0;.1834,2.8956,0;.492,3.8468,0;-3.3127,5.0814,0;-3.6213,4.1302,0;-4.2798,-.3871,0;-2.6844,1.7235,0;-4.8938,5.0688,0;-.4592,4.1554,0;-2.6702,3.8216,0;-1.719,3.5129,0;.4999,2.0426,0;.0553,-1.3901,0;-.7685,-1.1228,0;-2.4816,-.5154,0;-2.1828,.2466,0;-.5874,2.3572,0;-2.5419,5.6198,0;-.767,5.0438,0;

Duplicates DB03395_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03395_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03395_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03395_p0.sdf

Formula	C₃₅H₅₆N₆O₆
MW	656.86
InChIKey	KQXVERRYBYGQJZ-IZLYUUADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	105
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.1
logP	4.3966
PSA	191.69
MR	181.861
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.16697
PM7_Total_Energy_ev	-7946.56335
PM7_Electronic_Energy_ev	-97798.86436
PM7_Dipole_Debye	6.23979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	615.24
PM7_COSMO_Volue_cubic_ang	869.15
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.144304007927769
OPENEYE_Name	3-amino-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(CC(C)C)O)O)Cc3cnc[nH]3)NC(=O)CC(C)(C)N)OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1cnc[nH]1)NC(=O)CC(N)(C)C
InChI	1/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/f/h38-41H
InChI_3D	1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,13,14,15,16,17,1,2,3,4,28,27,24,25,26,5,6,31,18,7,9,8,32,29,30,33,10,34,11,12,35,38,36,37,39,41,40,45,42,46,43,44,47/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;s13;s13;s14;s15;s16s17;;;;;;s7;s9;s10;s18;;s11s24;s12s25;s19s20s28;s27;s28;s32s33;s21s22s26;s5d6;s6s9;s35;s10s29;s11s30;s12s32;d10;d11;d12;s33;s34;s8s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s37;s38;s38;s39;s40;s41;s45;s46;/rC:-6.5184,-1.6241,0;-5.9829,.0262,0;-7.4745,-1.3138,0;-6.939,.3365,0;;1.3131,.9519,0;-5.7774,-.9525,0;-7.6897,-.332,0;-.3065,.9519,0;-2.6448,-1.8282,0;-3.4956,.4097,0;-1.9002,2.5204,0;3.8645,3.5885,0;3.0768,4.2047,0;3.7305,2.5975,0;2.1457,3.8259,0;2.7994,2.2188,0;2.0022,2.8311,0;-4.1095,5.8656,0;-4.7268,3.9633,0;-1.0511,-3.3966,0;.2088,-2.7541,0;-9.3837,-.6927,0;-4.1129,-1.4926,0;-1.2577,1.2606,0;-1.6936,-2.1368,0;.3377,3.3712,0;-3.467,4.6058,0;-3.8042,-.5414,0;-2.2089,1.5692,0;-4.4182,4.9144,0;-.6135,3.6798,0;-2.5158,4.2971,0;-1.5647,3.9885,0;-.7424,-2.4455,0;1.0014,0,0;.5007,1.5426,0;-.4338,-1.4943,0;-2.853,-.8501,0;-2.5175,.618,0;-.9221,2.7287,0;-3.3876,-2.4976,0;-4.165,1.1526,0;-2.5696,3.2633,0;-2.2072,5.2483,0;-1.256,4.9397,0;-8.6408,-.0233,0;-6.4135,-2.1129,0;-5.611,.3604,0;-7.845,-1.6496,0;-7.0417,.8258,0;-.2944,-.4041,0;1.7888,1.1058,0;4.3405,3.4356,0;4.0986,4.0303,0;3.4482,4.5394,0;2.8112,4.6283,0;3.8361,2.1088,0;4.2301,2.6171,0;2.0415,4.3149,0;1.6459,3.8093,0;2.4299,1.8819,0;3.0662,1.7959,0;1.7694,2.3886,0;-3.6339,5.7113,0;-4.5851,6.0199,0;-3.9552,6.3412,0;-5.2024,4.1176,0;-4.2512,3.8089,0;-4.8812,3.4877,0;-1.5266,-3.2423,0;-.5755,-3.551,0;-1.2054,-3.8722,0;.0544,-3.2297,0;.3631,-2.2785,0;.6844,-2.9084,0;-9.049,-1.0642,0;-9.7184,-.3213,0;-9.7552,-1.0274,0;-3.6373,-1.6469,0;-4.2672,-1.9682,0;-1.412,.785,0;-1.1034,1.7361,0;-1.8479,-2.6124,0;-1.5393,-1.6612,0;.1834,2.8956,0;.492,3.8468,0;-3.3127,5.0814,0;-3.6213,4.1302,0;-4.2798,-.3871,0;-2.6844,1.7235,0;-4.8938,5.0688,0;-.4592,4.1554,0;-2.6702,3.8216,0;-1.719,3.5129,0;.4999,2.0426,0;.0553,-1.3901,0;-.7685,-1.1228,0;-2.4816,-.5154,0;-2.1828,.2466,0;-.5874,2.3572,0;-2.5419,5.6198,0;-.767,5.0438,0;
Duplicates	DB03395_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03395_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03395_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03395_p0.sdf