CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194957_t1 (2537619)

Formula C₁₉H₂₀Cl₂N₂O

MW 363.29

InChIKey DHVXIICAMQBKHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 4.9402

PSA 37.79

MR 98.1797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.12336

PM7_Total_Energy_ev -3804.46469

PM7_Electronic_Energy_ev -30685.18635

PM7_Dipole_Debye 4.91286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 337.37

PM7_COSMO_Volue_cubic_ang 400.91

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 2.9810997371879107

OPENEYE_Name 5-(1-adamantyl)-2-(2,4-dichlorophenyl)-1~{H}-pyrazol-3-one

SMILES c1cc(cc(c1n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)n1[nH]c(cc1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C19H20Cl2N2O/c20-14-1-2-16(15(21)6-14)23-18(24)7-17(22-23)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13,22H,3-5,8-10H2

InChI_3D 1S/C19H20Cl2N2O/c20-14-1-2-16(15(21)6-14)23-18(24)7-17(22-23)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13,22H,3-5,8-10H2/t11-,12+,13-,19-

AuxInfo 1/0/N:2,1,10,11,12,3,9,13,14,15,16,17,18,5,6,4,7,8,19,23,24,20,21,22/E:(3,4,5)(8,9,10)(11,12,13)/rA:44nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;d7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;s7;s4s8s20;d8;s5;s6;s1;s2;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;/rC:1.3705,3.044,0;1.369,4.044,0;-.3661,4.0464,0;.4993,2.5426,0;.5052,4.5477,0;-.3735,3.0413,0;1.0015,0,0;-.3065,.9518,0;;1.5563,-3.7212,0;3.2492,-2.5483,0;2.6342,-2.1892,0;1.5325,-1.9469,0;1.0337,-1.6536,0;2.6187,-.5302,0;2.2197,-2.8392,0;1.6802,-2.4891,0;3.27,-1.3942,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;.508,5.5477,0;-1.2402,2.5425,0;1.8035,2.794,0;1.8024,4.2934,0;-.798,4.2983,0;-.2944,-.4041,0;1.8319,-4.1383,0;1.0709,-3.8409,0;3.7476,-2.5084,0;3.3375,-3.0404,0;3.1042,-2.3598,0;2.6233,-2.6891,0;1.2395,-2.352,0;1.0607,-1.7813,0;.6743,-2.0013,0;.6486,-1.3347,0;2.4278,-.0681,0;3.0529,-.2823,0;2.5023,-3.2517,0;1.1996,-2.6269,0;3.7456,-1.2398,0;1.789,1.1056,0;

Duplicates CHEMBL5194957_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t1.sdf

Formula	C₁₉H₂₀Cl₂N₂O
MW	363.29
InChIKey	DHVXIICAMQBKHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	4.9402
PSA	37.79
MR	98.1797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.12336
PM7_Total_Energy_ev	-3804.46469
PM7_Electronic_Energy_ev	-30685.18635
PM7_Dipole_Debye	4.91286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	337.37
PM7_COSMO_Volue_cubic_ang	400.91
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	2.9810997371879107
OPENEYE_Name	5-(1-adamantyl)-2-(2,4-dichlorophenyl)-1~{H}-pyrazol-3-one
SMILES	c1cc(cc(c1n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)n1[nH]c(cc1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C19H20Cl2N2O/c20-14-1-2-16(15(21)6-14)23-18(24)7-17(22-23)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13,22H,3-5,8-10H2
InChI_3D	1S/C19H20Cl2N2O/c20-14-1-2-16(15(21)6-14)23-18(24)7-17(22-23)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13,22H,3-5,8-10H2/t11-,12+,13-,19-
AuxInfo	1/0/N:2,1,10,11,12,3,9,13,14,15,16,17,18,5,6,4,7,8,19,23,24,20,21,22/E:(3,4,5)(8,9,10)(11,12,13)/rA:44nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;d7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;s7;s4s8s20;d8;s5;s6;s1;s2;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;/rC:1.3705,3.044,0;1.369,4.044,0;-.3661,4.0464,0;.4993,2.5426,0;.5052,4.5477,0;-.3735,3.0413,0;1.0015,0,0;-.3065,.9518,0;;1.5563,-3.7212,0;3.2492,-2.5483,0;2.6342,-2.1892,0;1.5325,-1.9469,0;1.0337,-1.6536,0;2.6187,-.5302,0;2.2197,-2.8392,0;1.6802,-2.4891,0;3.27,-1.3942,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;.508,5.5477,0;-1.2402,2.5425,0;1.8035,2.794,0;1.8024,4.2934,0;-.798,4.2983,0;-.2944,-.4041,0;1.8319,-4.1383,0;1.0709,-3.8409,0;3.7476,-2.5084,0;3.3375,-3.0404,0;3.1042,-2.3598,0;2.6233,-2.6891,0;1.2395,-2.352,0;1.0607,-1.7813,0;.6743,-2.0013,0;.6486,-1.3347,0;2.4278,-.0681,0;3.0529,-.2823,0;2.5023,-3.2517,0;1.1996,-2.6269,0;3.7456,-1.2398,0;1.789,1.1056,0;
Duplicates	CHEMBL5194957_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t1.sdf