CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110832_t0 (11723)

Formula C₁₈H₁₂ClN₃O₄

MW 369.76

InChIKey PHGBHGYNMWDPPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.4782

PSA 99.4

MR 104.829

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.31357

PM7_Total_Energy_ev -4374.71129

PM7_Electronic_Energy_ev -30922.20715

PM7_Dipole_Debye 5.34766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -1.83

PM7_COSMO_Area_square_ang 357.87

PM7_COSMO_Volue_cubic_ang 403.84

PM7_Electron_Affinity_ev 1.83

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.918

PM7_Electronigativity_ev 5.918

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 4.283601272015655

OPENEYE_Name (4~{E})-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylene]pyrazol-3-one

SMILES c1cc(cc(c1)[N+](=O)[O-])C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C

Canonical_SMILES Clc1ccc(cc1)C(=O)N1N=C(/C(=Cc2cccc(c2)[N](=O)O)/C1=O)C

InChI 1/C18H12ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3

InChI_3D 1S/C18H13ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3,(H,25,26)/b16-10+

AuxInfo 1/0/N:18,1,2,5,3,4,6,7,8,16,14,10,9,12,11,13,17,15,26,19,20,21,24,23,22,25/E:(5,6)(7,8)(25,26)/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;s13;s10w13;s9;s14;d14;s15s17s19;s11;s21;d15;d17;d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;/rC:-.0653,-4.1329,0;-.4668,-3.217,0;3.4265,2.5423,0;1.7299,2.9054,0;.9341,-4.2407,0;3.6368,3.5252,0;1.9403,3.8883,0;1.1202,-2.5157,0;2.4741,2.2373,0;.1208,-2.4079,0;1.532,-3.4327,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.5262,-3.54,0;2.9304,-4.4546,0;1.5883,-.8097,0;3.007,.5893,0;3.1162,-2.7326,0;3.1041,5.1811,0;-.3609,-4.5361,0;-.964,-3.1634,0;3.7971,2.2066,0;1.2544,2.7508,0;1.1349,-4.6986,0;4.113,3.6776,0;1.5682,4.2223,0;1.4141,-2.1112,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;

Duplicates CHEMBL110832_t0;CHEMBL110832_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110832_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110832_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110832_t0.sdf

Formula	C₁₈H₁₂ClN₃O₄
MW	369.76
InChIKey	PHGBHGYNMWDPPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.4782
PSA	99.4
MR	104.829
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.31357
PM7_Total_Energy_ev	-4374.71129
PM7_Electronic_Energy_ev	-30922.20715
PM7_Dipole_Debye	5.34766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-1.83
PM7_COSMO_Area_square_ang	357.87
PM7_COSMO_Volue_cubic_ang	403.84
PM7_Electron_Affinity_ev	1.83
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.918
PM7_Electronigativity_ev	5.918
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	4.283601272015655
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylene]pyrazol-3-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C
Canonical_SMILES	Clc1ccc(cc1)C(=O)N1N=C(/C(=Cc2cccc(c2)[N](=O)O)/C1=O)C
InChI	1/C18H12ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3
InChI_3D	1S/C18H13ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3,(H,25,26)/b16-10+
AuxInfo	1/0/N:18,1,2,5,3,4,6,7,8,16,14,10,9,12,11,13,17,15,26,19,20,21,24,23,22,25/E:(5,6)(7,8)(25,26)/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;s13;s10w13;s9;s14;d14;s15s17s19;s11;s21;d15;d17;d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;/rC:-.0653,-4.1329,0;-.4668,-3.217,0;3.4265,2.5423,0;1.7299,2.9054,0;.9341,-4.2407,0;3.6368,3.5252,0;1.9403,3.8883,0;1.1202,-2.5157,0;2.4741,2.2373,0;.1208,-2.4079,0;1.532,-3.4327,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.5262,-3.54,0;2.9304,-4.4546,0;1.5883,-.8097,0;3.007,.5893,0;3.1162,-2.7326,0;3.1041,5.1811,0;-.3609,-4.5361,0;-.964,-3.1634,0;3.7971,2.2066,0;1.2544,2.7508,0;1.1349,-4.6986,0;4.113,3.6776,0;1.5682,4.2223,0;1.4141,-2.1112,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;
Duplicates	CHEMBL110832_t0;CHEMBL110832_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110832_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110832_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110832_t0.sdf