CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04890_s0_p0 (5249)

Formula C₂₁H₂₅ClN₂O₃

MW 388.89

InChIKey YWGDOWXRIALTES-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.1081

PSA 62.66

MR 109.517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.21714

PM7_Total_Energy_ev -4441.81944

PM7_Electronic_Energy_ev -35664.09778

PM7_Dipole_Debye 5.09315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 413.32

PM7_COSMO_Volue_cubic_ang 474.05

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.5792872087494056

OPENEYE_Name 4-[4-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)OC3CCN(CC3)CCCC(=O)O

Canonical_SMILES OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccccn1)c1ccc(cc1)Cl

InChI 1/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m1/s1

AuxInfo 1/1/N:1,2,19,7,18,3,4,5,6,13,14,8,20,15,16,9,10,17,11,12,21,27,22,23,24,25,26/E:(6,7)(8,9)(10,11)(14,15)(25,26)/F:1,2,19,7,18,3,4,5,6,13,14,8,20,15,16,9,10,17,11,12,21,27,22,23,25,24,26/E:(6,7)(8,9)(10,11)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s13;s14;s13s14;s12;s18;s19;s9s11;d8s11;s15s16s20;d12;s12;s17s21;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-.8675,.4975,0;3.4656,1.9925,0;2.6025,3.4976,0;4.3376,2.4925,0;3.4745,3.9976,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;-5.2728,6.4636,0;.2001,5.3718,0;-.3997,3.7437,0;-.7431,5.7193,0;-1.3429,4.0912,0;.367,4.3858,0;-4.3345,6.1179,0;-3.3961,5.7722,0;-2.4578,5.4265,0;1.735,2.0001,0;0,2.0104,0;-1.5194,5.0808,0;-6.0414,5.8238,0;-5.4426,7.449,0;1.2376,2.8676,0;5.214,3.9951,0;0,-.5,0;-1.3001,.2469,0;3.4634,1.4925,0;2.1699,3.7483,0;4.7691,2.24,0;3.4745,4.4976,0;1.3001,.2469,0;-1.3012,1.7514,0;.7001,5.3688,0;.2893,5.8637,0;-.651,3.3115,0;-.0173,3.4216,0;-.4906,6.1508,0;-1.1236,6.0436,0;-1.8429,4.0912,0;-1.4307,3.599,0;.8377,4.5545,0;-4.5073,5.6487,0;-4.1616,6.587,0;-3.569,5.303,0;-3.2233,6.2413,0;-2.6306,4.9573,0;-2.2849,5.8956,0;1.9837,1.5664,0;-5.9118,7.6219,0;

Duplicates DB04890_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p0.sdf

Formula	C₂₁H₂₅ClN₂O₃
MW	388.89
InChIKey	YWGDOWXRIALTES-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.1081
PSA	62.66
MR	109.517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.21714
PM7_Total_Energy_ev	-4441.81944
PM7_Electronic_Energy_ev	-35664.09778
PM7_Dipole_Debye	5.09315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	413.32
PM7_COSMO_Volue_cubic_ang	474.05
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.5792872087494056
OPENEYE_Name	4-[4-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)OC3CCN(CC3)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccccn1)c1ccc(cc1)Cl
InChI	1/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m1/s1
AuxInfo	1/1/N:1,2,19,7,18,3,4,5,6,13,14,8,20,15,16,9,10,17,11,12,21,27,22,23,24,25,26/E:(6,7)(8,9)(10,11)(14,15)(25,26)/F:1,2,19,7,18,3,4,5,6,13,14,8,20,15,16,9,10,17,11,12,21,27,22,23,25,24,26/E:(6,7)(8,9)(10,11)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s13;s14;s13s14;s12;s18;s19;s9s11;d8s11;s15s16s20;d12;s12;s17s21;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-.8675,.4975,0;3.4656,1.9925,0;2.6025,3.4976,0;4.3376,2.4925,0;3.4745,3.9976,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;-5.2728,6.4636,0;.2001,5.3718,0;-.3997,3.7437,0;-.7431,5.7193,0;-1.3429,4.0912,0;.367,4.3858,0;-4.3345,6.1179,0;-3.3961,5.7722,0;-2.4578,5.4265,0;1.735,2.0001,0;0,2.0104,0;-1.5194,5.0808,0;-6.0414,5.8238,0;-5.4426,7.449,0;1.2376,2.8676,0;5.214,3.9951,0;0,-.5,0;-1.3001,.2469,0;3.4634,1.4925,0;2.1699,3.7483,0;4.7691,2.24,0;3.4745,4.4976,0;1.3001,.2469,0;-1.3012,1.7514,0;.7001,5.3688,0;.2893,5.8637,0;-.651,3.3115,0;-.0173,3.4216,0;-.4906,6.1508,0;-1.1236,6.0436,0;-1.8429,4.0912,0;-1.4307,3.599,0;.8377,4.5545,0;-4.5073,5.6487,0;-4.1616,6.587,0;-3.569,5.303,0;-3.2233,6.2413,0;-2.6306,4.9573,0;-2.2849,5.8956,0;1.9837,1.5664,0;-5.9118,7.6219,0;
Duplicates	DB04890_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p0.sdf