CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5887_s0 (2556)

Formula C₁₉H₁₅ClN₂O₂

MW 338.79

InChIKey PFDCOZXELJAUTR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.142

PSA 62.22

MR 94.076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.70201

PM7_Total_Energy_ev -3765.32709

PM7_Electronic_Energy_ev -28309.18362

PM7_Dipole_Debye 4.41035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 329.9

PM7_COSMO_Volue_cubic_ang 396.7

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.267615483185398

OPENEYE_Name ~{N}-[4-chloro-2-[(~{S})-hydroxy(phenyl)methyl]phenyl]pyridine-4-carboxamide

SMILES c1ccc(cc1)C(c2cc(ccc2NC(=O)c3ccncc3)Cl)O

Canonical_SMILES Clc1ccc(c(c1)[C@H](c1ccccc1)O)NC(=O)c1ccncc1

InChI 1/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)/f/h22H

InChI_3D 1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,11,12,10,14,13,17,15,16,19,18,24,20,21,23,22/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;s9;s8d9;d4s5;s10;s6d15;s7d10;s13;s14s15;s11d12;s16s18;d18;s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s23;/rC:5.8527,-.6113,0;5.857,-1.6113,0;4.9874,-.11,0;4.9872,-2.1152,0;4.1176,-.6139,0;-.0015,-2.9975,0;-.0015,-4.0027,0;-.8675,.4975,0;.8675,.4975,0;1.7335,-4.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;4.1131,-1.619,0;1.7335,-2.9975,0;.866,-2.5,0;.866,-4.5104,0;0,-1,0;2.5988,-2.4962,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;3.1001,-3.3615,0;.866,-5.5104,0;6.2853,-.3607,0;6.2908,-1.8601,0;4.9874,.39,0;4.9895,-2.6152,0;3.6849,-.3633,0;-.4341,-2.7469,0;-.4352,-4.2514,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,-4.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3482,-2.0636,0;1.299,-1.25,0;3.6001,-3.3608,0;

Duplicates ChEBI5887_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5887_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5887_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5887_s0.sdf

Formula	C₁₉H₁₅ClN₂O₂
MW	338.79
InChIKey	PFDCOZXELJAUTR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.142
PSA	62.22
MR	94.076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.70201
PM7_Total_Energy_ev	-3765.32709
PM7_Electronic_Energy_ev	-28309.18362
PM7_Dipole_Debye	4.41035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	329.9
PM7_COSMO_Volue_cubic_ang	396.7
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.267615483185398
OPENEYE_Name	~{N}-[4-chloro-2-[(~{S})-hydroxy(phenyl)methyl]phenyl]pyridine-4-carboxamide
SMILES	c1ccc(cc1)C(c2cc(ccc2NC(=O)c3ccncc3)Cl)O
Canonical_SMILES	Clc1ccc(c(c1)[C@H](c1ccccc1)O)NC(=O)c1ccncc1
InChI	1/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)/f/h22H
InChI_3D	1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,11,12,10,14,13,17,15,16,19,18,24,20,21,23,22/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;s9;s8d9;d4s5;s10;s6d15;s7d10;s13;s14s15;s11d12;s16s18;d18;s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s23;/rC:5.8527,-.6113,0;5.857,-1.6113,0;4.9874,-.11,0;4.9872,-2.1152,0;4.1176,-.6139,0;-.0015,-2.9975,0;-.0015,-4.0027,0;-.8675,.4975,0;.8675,.4975,0;1.7335,-4.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;4.1131,-1.619,0;1.7335,-2.9975,0;.866,-2.5,0;.866,-4.5104,0;0,-1,0;2.5988,-2.4962,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;3.1001,-3.3615,0;.866,-5.5104,0;6.2853,-.3607,0;6.2908,-1.8601,0;4.9874,.39,0;4.9895,-2.6152,0;3.6849,-.3633,0;-.4341,-2.7469,0;-.4352,-4.2514,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,-4.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3482,-2.0636,0;1.299,-1.25,0;3.6001,-3.3608,0;
Duplicates	ChEBI5887_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5887_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5887_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5887_s0.sdf