CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194041_t1 (2536609)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey OCHVOUZQNPRINM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

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 0

XLogP3 0

XLogP 4.67

logP 4.2502

PSA 37.79

MR 98.0917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.22599

PM7_Total_Energy_ev -3597.81094

PM7_Electronic_Energy_ev -30771.43606

PM7_Dipole_Debye 6.29248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 338.45

PM7_COSMO_Volue_cubic_ang 400.86

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.1615

PM7_Electronigativity_ev 4.1615

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.110674253503961

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

SMILES c1cc(c(cc1C)C)n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES Cc1ccc(c(c1)C)n1[nH]c(cc1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,15-17,22H,6-8,10-12H2,1-2H3

InChI_3D 1S/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,15-17,22H,6-8,10-12H2,1-2H3/t15-,16+,17-,21-

AuxInfo 1/0/N:20,21,1,2,3,10,11,12,9,13,14,15,4,5,16,17,18,6,7,8,19,22,23,24/E:(6,7,8)(10,11,12)(15,16,17)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;s4;s5;s7;s6s8s22;d8;s1;s2;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:-.3705,4.0542,0;-.369,3.049,0;1.3645,4.0568,0;.4962,4.553,0;1.366,3.0516,0;.4993,2.5426,0;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;.4947,5.553,0;2.2343,2.5555,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.8036,4.3041,0;-.8024,2.7996,0;1.7967,4.3081,0;-.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;.9947,5.5538,0;-.0053,5.5522,0;.4939,6.053,0;1.9862,2.1214,0;2.4823,2.9896,0;2.6684,2.3075,0;1.789,1.1056,0;

Duplicates CHEMBL5194041_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t1.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	OCHVOUZQNPRINM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
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	0
XLogP3	0
XLogP	4.67
logP	4.2502
PSA	37.79
MR	98.0917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.22599
PM7_Total_Energy_ev	-3597.81094
PM7_Electronic_Energy_ev	-30771.43606
PM7_Dipole_Debye	6.29248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	338.45
PM7_COSMO_Volue_cubic_ang	400.86
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.1615
PM7_Electronigativity_ev	4.1615
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.110674253503961
OPENEYE_Name	5-(1-adamantyl)-2-(2,4-dimethylphenyl)-1~{H}-pyrazol-3-one
SMILES	c1cc(c(cc1C)C)n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	Cc1ccc(c(c1)C)n1[nH]c(cc1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,15-17,22H,6-8,10-12H2,1-2H3
InChI_3D	1S/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,15-17,22H,6-8,10-12H2,1-2H3/t15-,16+,17-,21-
AuxInfo	1/0/N:20,21,1,2,3,10,11,12,9,13,14,15,4,5,16,17,18,6,7,8,19,22,23,24/E:(6,7,8)(10,11,12)(15,16,17)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;s4;s5;s7;s6s8s22;d8;s1;s2;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:-.3705,4.0542,0;-.369,3.049,0;1.3645,4.0568,0;.4962,4.553,0;1.366,3.0516,0;.4993,2.5426,0;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;.4947,5.553,0;2.2343,2.5555,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.8036,4.3041,0;-.8024,2.7996,0;1.7967,4.3081,0;-.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;.9947,5.5538,0;-.0053,5.5522,0;.4939,6.053,0;1.9862,2.1214,0;2.4823,2.9896,0;2.6684,2.3075,0;1.789,1.1056,0;
Duplicates	CHEMBL5194041_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t1.sdf