CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31778_m1 (9771)

Formula C₁₄H₈ClNO₄

MW 289.67

InChIKey UGDPYGKWIHHBMB-LYSRLVGFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.553

PSA 86.63

MR 74.9143

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.50711

PM7_Total_Energy_ev -3463.11858

PM7_Electronic_Energy_ev -21557.96597

PM7_Dipole_Debye 11.14371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.198

PM7_LUMO_Energy_ev 5.327

PM7_COSMO_Area_square_ang 281.92

PM7_COSMO_Volue_cubic_ang 310.07

PM7_Electron_Affinity_ev -5.327

PM7_Ionization_Energy_ev 2.198

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev 1.5645

PM7_Electronigativity_ev -1.5645

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 0.32527046511627905

OPENEYE_Name 2-(2-carboxylatoanilino)-4-chloro-benzoate

SMILES c1ccc(c(c1)C(=O)[O-])Nc2cc(ccc2C(=O)[O-])Cl

Canonical_SMILES Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O

InChI 1/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)/p-2/fC14H8ClNO4/q-2

InChI_3D 1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,5,6,4,7,12,8,9,10,11,13,14,20,15,16,18,17,19/E:(17,18)(19,20)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNO-O-OOClHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;s8;s9;s10s11;s13;s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7313,5.7642,0;-.8675,1.5027,0;-2.6026,5.2629,0;-1.7373,3.7591,0;.8675,1.5027,0;-.8675,5.2604,0;0,2.0104,0;-.866,4.2604,0;-2.61,4.2578,0;1.735,2.0001,0;-.0007,5.7592,0;0,3.7604,0;1.7379,3.0001,0;.8646,5.2579,0;2.5995,1.4976,0;.0007,6.7592,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,6.2642,0;-1.3012,1.7514,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.433,4.0104,0;

Duplicates ChEBI31778_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31778_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31778_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31778_m1.sdf

Formula	C₁₄H₈ClNO₄
MW	289.67
InChIKey	UGDPYGKWIHHBMB-LYSRLVGFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.553
PSA	86.63
MR	74.9143
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.50711
PM7_Total_Energy_ev	-3463.11858
PM7_Electronic_Energy_ev	-21557.96597
PM7_Dipole_Debye	11.14371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.198
PM7_LUMO_Energy_ev	5.327
PM7_COSMO_Area_square_ang	281.92
PM7_COSMO_Volue_cubic_ang	310.07
PM7_Electron_Affinity_ev	-5.327
PM7_Ionization_Energy_ev	2.198
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	1.5645
PM7_Electronigativity_ev	-1.5645
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	0.32527046511627905
OPENEYE_Name	2-(2-carboxylatoanilino)-4-chloro-benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])Nc2cc(ccc2C(=O)[O-])Cl
Canonical_SMILES	Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O
InChI	1/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)/p-2/fC14H8ClNO4/q-2
InChI_3D	1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,5,6,4,7,12,8,9,10,11,13,14,20,15,16,18,17,19/E:(17,18)(19,20)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNO-O-OOClHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;s8;s9;s10s11;s13;s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7313,5.7642,0;-.8675,1.5027,0;-2.6026,5.2629,0;-1.7373,3.7591,0;.8675,1.5027,0;-.8675,5.2604,0;0,2.0104,0;-.866,4.2604,0;-2.61,4.2578,0;1.735,2.0001,0;-.0007,5.7592,0;0,3.7604,0;1.7379,3.0001,0;.8646,5.2579,0;2.5995,1.4976,0;.0007,6.7592,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,6.2642,0;-1.3012,1.7514,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.433,4.0104,0;
Duplicates	ChEBI31778_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31778_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31778_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31778_m1.sdf