CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04890_s0_p7 (5250)

Formula C₂₁H₂₅ClN₂O₃

MW 388.89

InChIKey YWGDOWXRIALTES-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

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 3.75

logP 4.3223

PSA 63.86

MR 110.48

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.38296

PM7_Total_Energy_ev -4441.00815

PM7_Electronic_Energy_ev -37056.21258

PM7_Dipole_Debye 13.11429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 394.08

PM7_COSMO_Volue_cubic_ang 466.72

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.7517364611929125

OPENEYE_Name 4-[4-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]piperidin-1-ium-1-yl]butanoate

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-]

Canonical_SMILES OC(=O)CCC[N@@H+]1CC[C@H](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/h24H

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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OO-OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.8702,9.2083,0;.2001,5.3718,0;-.3997,3.7437,0;-.7431,5.7193,0;-1.3429,4.0912,0;.367,4.3858,0;-3.3753,8.3393,0;-2.8804,7.4704,0;-2.3855,6.6014,0;1.735,2.0001,0;0,2.0104,0;-1.5194,5.0808,0;-4.8702,9.2142,0;-3.3651,10.0713,0;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;-3.8098,8.0919,0;-2.9408,8.5868,0;-3.3149,7.2229,0;-2.4459,7.7178,0;-2.82,6.354,0;-1.951,6.8489,0;1.9837,1.5664,0;-1.9896,4.9107,0;

Duplicates DB04890_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p7.sdf

Formula	C₂₁H₂₅ClN₂O₃
MW	388.89
InChIKey	YWGDOWXRIALTES-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
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	3.75
logP	4.3223
PSA	63.86
MR	110.48
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.38296
PM7_Total_Energy_ev	-4441.00815
PM7_Electronic_Energy_ev	-37056.21258
PM7_Dipole_Debye	13.11429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	394.08
PM7_COSMO_Volue_cubic_ang	466.72
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.7517364611929125
OPENEYE_Name	4-[4-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]piperidin-1-ium-1-yl]butanoate
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCC[N@@H+]1CC[C@H](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/h24H
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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OO-OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.8702,9.2083,0;.2001,5.3718,0;-.3997,3.7437,0;-.7431,5.7193,0;-1.3429,4.0912,0;.367,4.3858,0;-3.3753,8.3393,0;-2.8804,7.4704,0;-2.3855,6.6014,0;1.735,2.0001,0;0,2.0104,0;-1.5194,5.0808,0;-4.8702,9.2142,0;-3.3651,10.0713,0;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;-3.8098,8.0919,0;-2.9408,8.5868,0;-3.3149,7.2229,0;-2.4459,7.7178,0;-2.82,6.354,0;-1.951,6.8489,0;1.9837,1.5664,0;-1.9896,4.9107,0;
Duplicates	DB04890_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04890_s0_p7.sdf