CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199245_p7 (2542203)

Formula C₂₀H₂₂ClN₃O₄

MW 403.86

InChIKey BTJFIXMLUUKJSS-DVIAZDKANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.1776

PSA 103.96

MR 109.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.19946

PM7_Total_Energy_ev -4757.68326

PM7_Electronic_Energy_ev -36270.02439

PM7_Dipole_Debye 51.03624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.735

PM7_LUMO_Energy_ev -2.932

PM7_COSMO_Area_square_ang 411.85

PM7_COSMO_Volue_cubic_ang 463.16

PM7_Electron_Affinity_ev 2.932

PM7_Ionization_Energy_ev 6.735

PM7_Energy_Gap_ev 3.803

PM7_Global_Hardness_ev 1.9015

PM7_Global_Softness_ev 0.5259006047856956

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.475375

PM7_Electrophilicity_ev 6.143234880357612

OPENEYE_Name 2-[[5-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetate

SMILES c1cc(ccc1C[NH+]2CCC(CC2)c3cc(c(nc3)C(=O)NCC(=O)[O-])O)Cl

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)Cl

InChI 1/C20H22ClN3O4/c21-16-3-1-13(2-4-16)12-24-7-5-14(6-8-24)15-9-17(25)19(22-10-15)20(28)23-11-18(26)27/h1-4,9-10,14,25H,5-8,11-12H2,(H,23,28)(H,26,27)/f/h23-24H

InChI_3D 1S/C20H22ClN3O4/c21-16-3-1-13(2-4-16)12-24-7-5-14(6-8-24)15-9-17(25)19(22-10-15)20(28)23-11-18(26)27/h1-4,9-10,14,25H,5-8,11-12H2,(H,23,28)(H,26,27)/p+1

AuxInfo 1/1/N:1,2,3,4,14,15,16,17,5,6,20,19,8,18,7,10,9,13,11,12,28,21,23,22,26,25,27,24/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOOOO-ClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;s3d4;d9;s11;;;;s14;s15;s7s14s15;s8;s13;d6s11;s16s17s19;s12s20;d12;d13;s9;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;s26;s22;/rC:-6.7307,-2.4208,0;-7.6048,-.9221,0;-7.599,-2.9272,0;-8.4731,-1.4285,0;;-.8675,1.5027,0;-.8675,.4975,0;-6.738,-1.4208,0;.8675,.4975,0;-8.4746,-2.4336,0;.8675,1.5027,0;1.735,2.0001,0;3.4729,3.995,0;-3.0205,-1.1492,0;-2.7233,.5602,0;-4.0108,-.977,0;-3.7137,.7323,0;-2.3818,-.3797,0;-5.8742,-.917,0;2.6054,3.4976,0;0,2.0104,0;-4.3625,-.0354,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;1.7328,-.0038,0;3.4759,4.995,0;-9.3384,-2.9374,0;-6.2962,-2.6683,0;-7.6062,-.4221,0;-7.5953,-3.4272,0;-8.9065,-1.1791,0;0,-.5,0;-1.3012,1.7514,0;-2.5864,-1.3973,0;-3.1899,-1.6196,0;-2.7241,1.0602,0;-2.231,.6473,0;-4.0087,-1.477,0;-4.5027,-1.067,0;-4.1463,.983,0;-3.5429,1.2023,0;-2.0591,-.7616,0;-6.1261,-.4851,0;-5.6223,-1.3489,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;-4.684,.3475,0;

Duplicates CHEMBL5199245_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199245_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199245_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199245_p7.sdf

Formula	C₂₀H₂₂ClN₃O₄
MW	403.86
InChIKey	BTJFIXMLUUKJSS-DVIAZDKANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.1776
PSA	103.96
MR	109.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.19946
PM7_Total_Energy_ev	-4757.68326
PM7_Electronic_Energy_ev	-36270.02439
PM7_Dipole_Debye	51.03624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.735
PM7_LUMO_Energy_ev	-2.932
PM7_COSMO_Area_square_ang	411.85
PM7_COSMO_Volue_cubic_ang	463.16
PM7_Electron_Affinity_ev	2.932
PM7_Ionization_Energy_ev	6.735
PM7_Energy_Gap_ev	3.803
PM7_Global_Hardness_ev	1.9015
PM7_Global_Softness_ev	0.5259006047856956
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.475375
PM7_Electrophilicity_ev	6.143234880357612
OPENEYE_Name	2-[[5-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetate
SMILES	c1cc(ccc1C[NH+]2CCC(CC2)c3cc(c(nc3)C(=O)NCC(=O)[O-])O)Cl
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)Cl
InChI	1/C20H22ClN3O4/c21-16-3-1-13(2-4-16)12-24-7-5-14(6-8-24)15-9-17(25)19(22-10-15)20(28)23-11-18(26)27/h1-4,9-10,14,25H,5-8,11-12H2,(H,23,28)(H,26,27)/f/h23-24H
InChI_3D	1S/C20H22ClN3O4/c21-16-3-1-13(2-4-16)12-24-7-5-14(6-8-24)15-9-17(25)19(22-10-15)20(28)23-11-18(26)27/h1-4,9-10,14,25H,5-8,11-12H2,(H,23,28)(H,26,27)/p+1
AuxInfo	1/1/N:1,2,3,4,14,15,16,17,5,6,20,19,8,18,7,10,9,13,11,12,28,21,23,22,26,25,27,24/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOOOO-ClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;s3d4;d9;s11;;;;s14;s15;s7s14s15;s8;s13;d6s11;s16s17s19;s12s20;d12;d13;s9;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;s26;s22;/rC:-6.7307,-2.4208,0;-7.6048,-.9221,0;-7.599,-2.9272,0;-8.4731,-1.4285,0;;-.8675,1.5027,0;-.8675,.4975,0;-6.738,-1.4208,0;.8675,.4975,0;-8.4746,-2.4336,0;.8675,1.5027,0;1.735,2.0001,0;3.4729,3.995,0;-3.0205,-1.1492,0;-2.7233,.5602,0;-4.0108,-.977,0;-3.7137,.7323,0;-2.3818,-.3797,0;-5.8742,-.917,0;2.6054,3.4976,0;0,2.0104,0;-4.3625,-.0354,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;1.7328,-.0038,0;3.4759,4.995,0;-9.3384,-2.9374,0;-6.2962,-2.6683,0;-7.6062,-.4221,0;-7.5953,-3.4272,0;-8.9065,-1.1791,0;0,-.5,0;-1.3012,1.7514,0;-2.5864,-1.3973,0;-3.1899,-1.6196,0;-2.7241,1.0602,0;-2.231,.6473,0;-4.0087,-1.477,0;-4.5027,-1.067,0;-4.1463,.983,0;-3.5429,1.2023,0;-2.0591,-.7616,0;-6.1261,-.4851,0;-5.6223,-1.3489,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;-4.684,.3475,0;
Duplicates	CHEMBL5199245_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199245_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199245_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199245_p7.sdf