CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00912 (1056)

Formula C₂₇H₃₆N₂O₄

MW 452.59

InChIKey FAEKWTJYAYMJKF-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.6758

PSA 78.87

MR 135.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.93964

PM7_Total_Energy_ev -5356.66141

PM7_Electronic_Energy_ev -54683.0713

PM7_Dipole_Debye 2.14295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 430.33

PM7_COSMO_Volue_cubic_ang 592.42

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.6890195332983744

OPENEYE_Name 2-ethoxy-4-[2-[[(1~{S})-3-methyl-1-[2-(1-piperidyl)phenyl]butyl]amino]-2-oxo-ethyl]benzoic acid

SMILES c1ccc(c(c1)C(CC(C)C)NC(=O)Cc2ccc(c(c2)OCC)C(=O)O)N3CCCCC3

Canonical_SMILES CCOc1cc(ccc1C(=O)O)CC(=O)N[C@H](c1ccccc1N1CCCCC1)CC(C)C

InChI 1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/f/h28,31H

InChI_3D 1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

AuxInfo 1/1/N:20,21,22,25,15,1,2,16,17,4,6,5,3,18,19,24,7,23,27,9,10,8,26,11,12,14,13,29,28,31,30,32,33/E:(2,3)(8,9)(14,15)(31,32)/F:20,21,22,25,15,1,2,16,17,4,6,5,3,18,19,24,7,23,27,9,10,8,26,11,12,14,13,29,28,31,32,30,33/E:(2,3)(8,9)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;d6s10;s7d8;s8;;;s15;s15;s16;s17;;;;s9s14;;s20;s10s24;s21s22s24;s11s18s19;s14s26;d13;d14;s13;s12s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s32;/rC:0,5.0208,0;.8675,4.5233,0;-2.7171,8.2227,0;-.8675,4.5233,0;-2.2235,7.353,0;.8675,3.5181,0;-3.73,6.4921,0;-3.7223,8.2271,0;-2.7248,6.4877,0;-.8675,3.5181,0;0,3.0104,0;-4.2338,7.3618,0;-4.2159,9.0968,0;-1.7299,4.7527,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2414,5.6386,0;-3.9674,2.8933,0;-4.3375,1.5283,0;-2.2273,5.6202,0;-2.6025,2.5232,0;-5.7376,6.5024,0;-1.735,3.0207,0;-3.47,2.0258,0;0,2.0104,0;-2.2324,3.8882,0;-5.2159,9.1041,0;-.7299,4.7498,0;-3.7096,9.9591,0;-5.2338,7.3662,0;0,5.5208,0;1.3001,4.7739,0;-2.4646,8.6542,0;-1.3002,4.7739,0;-1.7235,7.3508,0;1.3012,3.2694,0;-3.9806,6.0595,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.8095,5.3867,0;-6.6733,5.8905,0;-6.4933,5.2067,0;-3.5337,3.142,0;-4.4012,2.6445,0;-4.2162,3.327,0;-4.5862,1.9621,0;-4.7712,1.2796,0;-4.0888,1.0946,0;-1.7936,5.8689,0;-2.6611,5.3715,0;-2.8512,2.957,0;-2.3538,2.0895,0;-6.1695,6.7543,0;-5.3057,6.2505,0;-1.4863,2.5869,0;-3.2213,1.592,0;-2.7324,3.8896,0;-3.9564,10.3939,0;

Duplicates DB00912

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00912.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00912.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00912.sdf

Formula	C₂₇H₃₆N₂O₄
MW	452.59
InChIKey	FAEKWTJYAYMJKF-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.6758
PSA	78.87
MR	135.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.93964
PM7_Total_Energy_ev	-5356.66141
PM7_Electronic_Energy_ev	-54683.0713
PM7_Dipole_Debye	2.14295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	430.33
PM7_COSMO_Volue_cubic_ang	592.42
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.6890195332983744
OPENEYE_Name	2-ethoxy-4-[2-[[(1~{S})-3-methyl-1-[2-(1-piperidyl)phenyl]butyl]amino]-2-oxo-ethyl]benzoic acid
SMILES	c1ccc(c(c1)C(CC(C)C)NC(=O)Cc2ccc(c(c2)OCC)C(=O)O)N3CCCCC3
Canonical_SMILES	CCOc1cc(ccc1C(=O)O)CC(=O)N[C@H](c1ccccc1N1CCCCC1)CC(C)C
InChI	1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/f/h28,31H
InChI_3D	1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
AuxInfo	1/1/N:20,21,22,25,15,1,2,16,17,4,6,5,3,18,19,24,7,23,27,9,10,8,26,11,12,14,13,29,28,31,30,32,33/E:(2,3)(8,9)(14,15)(31,32)/F:20,21,22,25,15,1,2,16,17,4,6,5,3,18,19,24,7,23,27,9,10,8,26,11,12,14,13,29,28,31,32,30,33/E:(2,3)(8,9)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;d6s10;s7d8;s8;;;s15;s15;s16;s17;;;;s9s14;;s20;s10s24;s21s22s24;s11s18s19;s14s26;d13;d14;s13;s12s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s32;/rC:0,5.0208,0;.8675,4.5233,0;-2.7171,8.2227,0;-.8675,4.5233,0;-2.2235,7.353,0;.8675,3.5181,0;-3.73,6.4921,0;-3.7223,8.2271,0;-2.7248,6.4877,0;-.8675,3.5181,0;0,3.0104,0;-4.2338,7.3618,0;-4.2159,9.0968,0;-1.7299,4.7527,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2414,5.6386,0;-3.9674,2.8933,0;-4.3375,1.5283,0;-2.2273,5.6202,0;-2.6025,2.5232,0;-5.7376,6.5024,0;-1.735,3.0207,0;-3.47,2.0258,0;0,2.0104,0;-2.2324,3.8882,0;-5.2159,9.1041,0;-.7299,4.7498,0;-3.7096,9.9591,0;-5.2338,7.3662,0;0,5.5208,0;1.3001,4.7739,0;-2.4646,8.6542,0;-1.3002,4.7739,0;-1.7235,7.3508,0;1.3012,3.2694,0;-3.9806,6.0595,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.8095,5.3867,0;-6.6733,5.8905,0;-6.4933,5.2067,0;-3.5337,3.142,0;-4.4012,2.6445,0;-4.2162,3.327,0;-4.5862,1.9621,0;-4.7712,1.2796,0;-4.0888,1.0946,0;-1.7936,5.8689,0;-2.6611,5.3715,0;-2.8512,2.957,0;-2.3538,2.0895,0;-6.1695,6.7543,0;-5.3057,6.2505,0;-1.4863,2.5869,0;-3.2213,1.592,0;-2.7324,3.8896,0;-3.9564,10.3939,0;
Duplicates	DB00912
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00912.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00912.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00912.sdf