CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195863_t1 (2538603)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey KVWNXMAFYITXJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.0284

PSA 50.68

MR 85.9547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.85253

PM7_Total_Energy_ev -3347.4673

PM7_Electronic_Energy_ev -26593.8959

PM7_Dipole_Debye 6.83853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 304

PM7_COSMO_Volue_cubic_ang 352.73

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.668433333333333

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

SMILES c1cnccc1n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=c1cc([nH]n1c1ccncc1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C18H21N3O/c22-17-8-16(20-21(17)15-1-3-19-4-2-15)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,8,12-14,20H,5-7,9-11H2

InChI_3D 1S/C18H21N3O/c22-17-8-16(20-21(17)15-1-3-19-4-2-15)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,8,12-14,20H,5-7,9-11H2/t12-,13+,14-,18-

AuxInfo 1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,5,6,7,18,19,20,21,22/E:(1,2)(3,4)(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;s3d4;s6;s5s7s20;d7;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.4983,-2.5434,0;-.8082,-1.5896,0;-.5032,-2.5418,0;1.0475,-6.2654,0;2.7421,-5.0951,0;2.1277,-4.735,0;1.0264,-4.491,0;.528,-4.197,0;2.1148,-3.0761,0;1.7122,-5.3844,0;1.1733,-5.0335,0;2.7647,-3.941,0;1.0839,-3.354,0;0,2.0104,0;.8116,-1.592,0;0,-1,0;-1.7589,-1.2795,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7982,-2.9455,0;1.3224,-6.683,0;.5618,-6.3844,0;3.2406,-5.056,0;2.8297,-5.5873,0;2.5974,-4.9063,0;2.116,-5.2349,0;.7328,-4.8958,0;.5549,-4.3247,0;.1681,-4.5442,0;.1434,-3.8775,0;1.9245,-2.6137,0;2.5493,-2.8288,0;1.9942,-5.7974,0;.6924,-5.1705,0;3.2405,-3.7874,0;1.2876,-1.4389,0;

Duplicates CHEMBL5195863_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t1.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	KVWNXMAFYITXJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.0284
PSA	50.68
MR	85.9547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.85253
PM7_Total_Energy_ev	-3347.4673
PM7_Electronic_Energy_ev	-26593.8959
PM7_Dipole_Debye	6.83853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	304
PM7_COSMO_Volue_cubic_ang	352.73
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.668433333333333
OPENEYE_Name	5-(1-adamantyl)-2-(4-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1cnccc1n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=c1cc([nH]n1c1ccncc1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C18H21N3O/c22-17-8-16(20-21(17)15-1-3-19-4-2-15)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,8,12-14,20H,5-7,9-11H2
InChI_3D	1S/C18H21N3O/c22-17-8-16(20-21(17)15-1-3-19-4-2-15)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,8,12-14,20H,5-7,9-11H2/t12-,13+,14-,18-
AuxInfo	1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,5,6,7,18,19,20,21,22/E:(1,2)(3,4)(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;s3d4;s6;s5s7s20;d7;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.4983,-2.5434,0;-.8082,-1.5896,0;-.5032,-2.5418,0;1.0475,-6.2654,0;2.7421,-5.0951,0;2.1277,-4.735,0;1.0264,-4.491,0;.528,-4.197,0;2.1148,-3.0761,0;1.7122,-5.3844,0;1.1733,-5.0335,0;2.7647,-3.941,0;1.0839,-3.354,0;0,2.0104,0;.8116,-1.592,0;0,-1,0;-1.7589,-1.2795,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7982,-2.9455,0;1.3224,-6.683,0;.5618,-6.3844,0;3.2406,-5.056,0;2.8297,-5.5873,0;2.5974,-4.9063,0;2.116,-5.2349,0;.7328,-4.8958,0;.5549,-4.3247,0;.1681,-4.5442,0;.1434,-3.8775,0;1.9245,-2.6137,0;2.5493,-2.8288,0;1.9942,-5.7974,0;.6924,-5.1705,0;3.2405,-3.7874,0;1.2876,-1.4389,0;
Duplicates	CHEMBL5195863_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t1.sdf