CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188681 (102987)

Formula C₁₈H₁₆ClN₃O₃

MW 357.8

InChIKey GSCNAOQOHQGEJI-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.98158

PSA 91.22

MR 94.0744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.66205

PM7_Total_Energy_ev -4137.66357

PM7_Electronic_Energy_ev -29017.37051

PM7_Dipole_Debye 5.66073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 375.56

PM7_COSMO_Volue_cubic_ang 414.45

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 3.4460269654995512

OPENEYE_Name ~{N}'-(4-chloro-3-cyano-phenyl)-~{N}-[2-(4-methoxyphenyl)ethyl]oxamide

SMILES C(#N)c1cc(ccc1Cl)NC(=O)C(=O)NCCc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(c(c1)C#N)Cl

InChI 1/C18H16ClN3O3/c1-25-15-5-2-12(3-6-15)8-9-21-17(23)18(24)22-14-4-7-16(19)13(10-14)11-20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C18H16ClN3O3/c1-25-15-5-2-12(3-6-15)8-9-21-17(23)18(24)22-14-4-7-16(19)13(10-14)11-20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24)

AuxInfo 1/1/N:16,2,3,4,5,6,7,17,18,8,1,10,9,11,12,13,15,14,25,19,21,20,23,22,24/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s8;s2d3;s4d8;s5d6;s7d9;;s14;;s10;s17;t1;s11s14;s15s18;d14;d15;s12s16;s13;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-.0029,-8.0001,0;-.8675,.4975,0;.8675,.4975,0;2.5996,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-7.5027,0;.8646,-6.4975,0;.8646,-7.5027,0;;1.7321,-6,0;0,2.0104,0;1.7321,-8.0104,0;.866,-4.5,0;.866,-3.5,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.8704,-8.4976,0;1.7321,-5,0;0,-3,0;0,-5,0;1.7321,-3,0;0,3.0104,0;1.7321,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-7.7514,0;.4319,-6.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;2.1651,-4.75,0;-.433,-3.25,0;

Duplicates ChEBI188681

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188681.sdf

Formula	C₁₈H₁₆ClN₃O₃
MW	357.8
InChIKey	GSCNAOQOHQGEJI-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.98158
PSA	91.22
MR	94.0744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.66205
PM7_Total_Energy_ev	-4137.66357
PM7_Electronic_Energy_ev	-29017.37051
PM7_Dipole_Debye	5.66073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	375.56
PM7_COSMO_Volue_cubic_ang	414.45
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	3.4460269654995512
OPENEYE_Name	~{N}'-(4-chloro-3-cyano-phenyl)-~{N}-[2-(4-methoxyphenyl)ethyl]oxamide
SMILES	C(#N)c1cc(ccc1Cl)NC(=O)C(=O)NCCc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(c(c1)C#N)Cl
InChI	1/C18H16ClN3O3/c1-25-15-5-2-12(3-6-15)8-9-21-17(23)18(24)22-14-4-7-16(19)13(10-14)11-20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C18H16ClN3O3/c1-25-15-5-2-12(3-6-15)8-9-21-17(23)18(24)22-14-4-7-16(19)13(10-14)11-20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24)
AuxInfo	1/1/N:16,2,3,4,5,6,7,17,18,8,1,10,9,11,12,13,15,14,25,19,21,20,23,22,24/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s8;s2d3;s4d8;s5d6;s7d9;;s14;;s10;s17;t1;s11s14;s15s18;d14;d15;s12s16;s13;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-.0029,-8.0001,0;-.8675,.4975,0;.8675,.4975,0;2.5996,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-7.5027,0;.8646,-6.4975,0;.8646,-7.5027,0;;1.7321,-6,0;0,2.0104,0;1.7321,-8.0104,0;.866,-4.5,0;.866,-3.5,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.8704,-8.4976,0;1.7321,-5,0;0,-3,0;0,-5,0;1.7321,-3,0;0,3.0104,0;1.7321,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-7.7514,0;.4319,-6.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;2.1651,-4.75,0;-.433,-3.25,0;
Duplicates	ChEBI188681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188681.sdf