CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195862 (2538601)

Formula C₁₈H₁₉ClN₂O₅

MW 378.81

InChIKey JPTGMXHOQKRJGE-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.3135

PSA 110.1

MR 96.4152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.9747

PM7_Total_Energy_ev -4582.04309

PM7_Electronic_Energy_ev -34455.82943

PM7_Dipole_Debye 5.17235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 373.06

PM7_COSMO_Volue_cubic_ang 434.71

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 3.057598449791763

OPENEYE_Name 5-chloro-2,4-dihydroxy-~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-~{N}-propyl-benzamide

SMILES c1cc(ccc1C(=O)NO)CN(C(=O)c2cc(c(cc2O)O)Cl)CCC

Canonical_SMILES CCCN(C(=O)c1cc(Cl)c(cc1O)O)Cc1ccc(cc1)C(=O)NO

InChI 1/C18H19ClN2O5/c1-2-7-21(10-11-3-5-12(6-4-11)17(24)20-26)18(25)13-8-14(19)16(23)9-15(13)22/h3-6,8-9,22-23,26H,2,7,10H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C18H19ClN2O5/c1-2-7-21(10-11-3-5-12(6-4-11)17(24)20-26)18(25)13-8-14(19)16(23)9-15(13)22/h3-6,8-9,22-23,26H,2,7,10H2,1H3,(H,20,24)

AuxInfo 1/1/N:15,17,3,4,1,2,18,5,6,16,9,7,8,12,10,11,13,14,26,19,20,23,24,21,22,25/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;d6s8;s6;s5d11;s7;s8;;s9;s15;s17;s13;s14s16s18;d13;d14;s10;s11;s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.383,3.3802,0;4.1166,4.3879,0;;2.3816,4.3854,0;0,2.0104,0;3.2483,4.8842,0;4.118,3.3827,0;3.2513,2.8738,0;0,-1,0;.866,5.2604,0;-2.5981,6.2604,0;0,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;.866,-1.5,0;0,4.7604,0;-.866,-1.5,0;.866,6.2604,0;3.2469,5.8842,0;4.9862,2.8865,0;.866,-2.5,0;3.2527,1.8738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9496,3.1309,0;4.5489,4.6392,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;-.5,3.7604,0;.5,3.7604,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;1.299,-1.25,0;2.8135,6.1335,0;5.4182,3.1384,0;1.299,-2.75,0;

Duplicates CHEMBL5195862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195862.sdf

Formula	C₁₈H₁₉ClN₂O₅
MW	378.81
InChIKey	JPTGMXHOQKRJGE-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.3135
PSA	110.1
MR	96.4152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.9747
PM7_Total_Energy_ev	-4582.04309
PM7_Electronic_Energy_ev	-34455.82943
PM7_Dipole_Debye	5.17235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	373.06
PM7_COSMO_Volue_cubic_ang	434.71
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	3.057598449791763
OPENEYE_Name	5-chloro-2,4-dihydroxy-~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-~{N}-propyl-benzamide
SMILES	c1cc(ccc1C(=O)NO)CN(C(=O)c2cc(c(cc2O)O)Cl)CCC
Canonical_SMILES	CCCN(C(=O)c1cc(Cl)c(cc1O)O)Cc1ccc(cc1)C(=O)NO
InChI	1/C18H19ClN2O5/c1-2-7-21(10-11-3-5-12(6-4-11)17(24)20-26)18(25)13-8-14(19)16(23)9-15(13)22/h3-6,8-9,22-23,26H,2,7,10H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C18H19ClN2O5/c1-2-7-21(10-11-3-5-12(6-4-11)17(24)20-26)18(25)13-8-14(19)16(23)9-15(13)22/h3-6,8-9,22-23,26H,2,7,10H2,1H3,(H,20,24)
AuxInfo	1/1/N:15,17,3,4,1,2,18,5,6,16,9,7,8,12,10,11,13,14,26,19,20,23,24,21,22,25/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;d6s8;s6;s5d11;s7;s8;;s9;s15;s17;s13;s14s16s18;d13;d14;s10;s11;s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.383,3.3802,0;4.1166,4.3879,0;;2.3816,4.3854,0;0,2.0104,0;3.2483,4.8842,0;4.118,3.3827,0;3.2513,2.8738,0;0,-1,0;.866,5.2604,0;-2.5981,6.2604,0;0,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;.866,-1.5,0;0,4.7604,0;-.866,-1.5,0;.866,6.2604,0;3.2469,5.8842,0;4.9862,2.8865,0;.866,-2.5,0;3.2527,1.8738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9496,3.1309,0;4.5489,4.6392,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;-.5,3.7604,0;.5,3.7604,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;1.299,-1.25,0;2.8135,6.1335,0;5.4182,3.1384,0;1.299,-2.75,0;
Duplicates	CHEMBL5195862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195862.sdf