CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194957_t0 (2537618)

Formula C₁₉H₂₀Cl₂N₂O

MW 363.29

InChIKey XSJQXGATKBPUBO-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.28

logP 4.8031

PSA 32.67

MR 104.976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.42955

PM7_Total_Energy_ev -3805.19661

PM7_Electronic_Energy_ev -30673.05862

PM7_Dipole_Debye 4.52229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 339.28

PM7_COSMO_Volue_cubic_ang 402.05

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.8057603086568603

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

SMILES c1cc(cc(c1N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)N1N=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/h1-2,6,11-13H,3-5,7-10H2

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/h1-2,6,11-13H,3-5,7-10H2/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;;;s7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;d7;s4s8s20;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:3.0089,.5836,0;3.9604,.8913,0;3.4313,2.5438,0;2.2648,1.2595,0;4.1754,1.8679,0;2.4722,2.243,0;-.3065,.9518,0;1.0015,0,0;;-2.9469,3.6319,0;-3.6239,1.6869,0;-2.9155,1.759,0;-1.8825,2.2122,0;-1.3067,2.2691,0;-1.9257,.4276,0;-2.9635,2.5284,0;-2.3213,2.5633,0;-2.9609,.7421,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1282,2.1714,0;1.732,2.9153,0;2.9035,.0949,0;4.3305,.5551,0;3.5389,3.0321,0;.0518,-.4973,0;-.4893,-.1031,0;-3.4154,3.8067,0;-2.6252,4.0146,0;-4.0032,1.3611,0;-3.9852,2.0325,0;-3.3957,1.62,0;-3.2011,2.1693,0;-1.8844,2.7122,0;-1.4037,2.3563,0;-1.2211,2.7617,0;-.8076,2.2382,0;-1.4992,.1666,0;-2.1305,-.0286,0;-3.4348,2.6953,0;-2.014,2.9578,0;-3.2542,.3371,0;

Duplicates CHEMBL5194957_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t0.sdf

Formula	C₁₉H₂₀Cl₂N₂O
MW	363.29
InChIKey	XSJQXGATKBPUBO-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.28
logP	4.8031
PSA	32.67
MR	104.976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.42955
PM7_Total_Energy_ev	-3805.19661
PM7_Electronic_Energy_ev	-30673.05862
PM7_Dipole_Debye	4.52229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	339.28
PM7_COSMO_Volue_cubic_ang	402.05
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.8057603086568603
OPENEYE_Name	5-(1-adamantyl)-2-(2,4-dichlorophenyl)-4~{H}-pyrazol-3-one
SMILES	c1cc(cc(c1N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)N1N=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/h1-2,6,11-13H,3-5,7-10H2
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/h1-2,6,11-13H,3-5,7-10H2/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;;;s7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;d7;s4s8s20;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:3.0089,.5836,0;3.9604,.8913,0;3.4313,2.5438,0;2.2648,1.2595,0;4.1754,1.8679,0;2.4722,2.243,0;-.3065,.9518,0;1.0015,0,0;;-2.9469,3.6319,0;-3.6239,1.6869,0;-2.9155,1.759,0;-1.8825,2.2122,0;-1.3067,2.2691,0;-1.9257,.4276,0;-2.9635,2.5284,0;-2.3213,2.5633,0;-2.9609,.7421,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1282,2.1714,0;1.732,2.9153,0;2.9035,.0949,0;4.3305,.5551,0;3.5389,3.0321,0;.0518,-.4973,0;-.4893,-.1031,0;-3.4154,3.8067,0;-2.6252,4.0146,0;-4.0032,1.3611,0;-3.9852,2.0325,0;-3.3957,1.62,0;-3.2011,2.1693,0;-1.8844,2.7122,0;-1.4037,2.3563,0;-1.2211,2.7617,0;-.8076,2.2382,0;-1.4992,.1666,0;-2.1305,-.0286,0;-3.4348,2.6953,0;-2.014,2.9578,0;-3.2542,.3371,0;
Duplicates	CHEMBL5194957_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194957_t0.sdf