CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11513_s0_p0 (9247)

Formula C₂₂H₂₇N₃O₄

MW 397.47

InChIKey YUGZHQHSNYIFLG-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.4222

PSA 79.9

MR 115.882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.59309

PM7_Total_Energy_ev -4806.65316

PM7_Electronic_Energy_ev -39660.88394

PM7_Dipole_Debye 3.35461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 430.87

PM7_COSMO_Volue_cubic_ang 487.52

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.2662698648958095

OPENEYE_Name [(2~{S})-2-(phenylcarbamoyloxy)-3-(1-piperidyl)propyl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3

Canonical_SMILES O=C(Nc1ccccc1)OC[C@@H](OC(=O)Nc1ccccc1)CN1CCCCC1

InChI 1/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1

AuxInfo 1/1/N:1,2,15,3,4,5,6,16,17,7,8,9,10,18,19,20,21,11,12,22,13,14,24,25,23,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;;;s20s21;s18s19s20;s11s13;s12s14;d13;d14;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:3.4731,9.0156,0;-4.0052,2.2693,0;2.6085,9.5181,0;3.476,8.0156,0;-4.5077,3.1339,0;-3.0052,2.2664,0;1.738,9.0155,0;2.6055,7.513,0;-4.0051,4.0045,0;-2.5026,3.137,0;1.732,8.0104,0;-3,4.0104,0;.866,6.5104,0;-1.5,4.8764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,2.0104,0;.866,7.5104,0;-2.5,4.8764,0;1.732,6.0104,0;-1,5.7425,0;0,6.0104,0;-1,4.0104,0;3.9061,9.2656,0;-4.2552,1.8363,0;2.6092,10.0181,0;3.9094,7.7662,0;-5.0077,3.1332,0;-2.7558,1.8331,0;1.3057,9.2668,0;2.607,7.013,0;-4.2564,4.4367,0;-2.0026,3.1355,0;.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;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;.433,7.7604,0;-2.75,5.3094,0;

Duplicates DB11513_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p0.sdf

Formula	C₂₂H₂₇N₃O₄
MW	397.47
InChIKey	YUGZHQHSNYIFLG-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.4222
PSA	79.9
MR	115.882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.59309
PM7_Total_Energy_ev	-4806.65316
PM7_Electronic_Energy_ev	-39660.88394
PM7_Dipole_Debye	3.35461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	430.87
PM7_COSMO_Volue_cubic_ang	487.52
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.2662698648958095
OPENEYE_Name	[(2~{S})-2-(phenylcarbamoyloxy)-3-(1-piperidyl)propyl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3
Canonical_SMILES	O=C(Nc1ccccc1)OC[C@@H](OC(=O)Nc1ccccc1)CN1CCCCC1
InChI	1/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1
AuxInfo	1/1/N:1,2,15,3,4,5,6,16,17,7,8,9,10,18,19,20,21,11,12,22,13,14,24,25,23,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;;;s20s21;s18s19s20;s11s13;s12s14;d13;d14;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:3.4731,9.0156,0;-4.0052,2.2693,0;2.6085,9.5181,0;3.476,8.0156,0;-4.5077,3.1339,0;-3.0052,2.2664,0;1.738,9.0155,0;2.6055,7.513,0;-4.0051,4.0045,0;-2.5026,3.137,0;1.732,8.0104,0;-3,4.0104,0;.866,6.5104,0;-1.5,4.8764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,2.0104,0;.866,7.5104,0;-2.5,4.8764,0;1.732,6.0104,0;-1,5.7425,0;0,6.0104,0;-1,4.0104,0;3.9061,9.2656,0;-4.2552,1.8363,0;2.6092,10.0181,0;3.9094,7.7662,0;-5.0077,3.1332,0;-2.7558,1.8331,0;1.3057,9.2668,0;2.607,7.013,0;-4.2564,4.4367,0;-2.0026,3.1355,0;.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;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;.433,7.7604,0;-2.75,5.3094,0;
Duplicates	DB11513_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p0.sdf