CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194902_t0 (2537556)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey ZVUSXQIKGJNWQN-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 2.8913

PSA 45.56

MR 92.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.72182

PM7_Total_Energy_ev -3347.83034

PM7_Electronic_Energy_ev -26621.82266

PM7_Dipole_Debye 4.3389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 304.96

PM7_COSMO_Volue_cubic_ang 352.68

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.438413323782235

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

SMILES c1ccnc(c1)N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=C1CC(=NN1c1ccccn1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

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

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

AuxInfo 1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,6,5,7,18,19,20,21,22/E:(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;d4s5;d6;s5s7s20;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;6.4567,.257,0;6.7177,2.2999,0;6.0393,2.0831,0;5.1221,1.4265,0;4.5704,1.252,0;4.7961,3.1816,0;6.2451,1.3402,0;5.6239,1.1735,0;5.8739,3.0875,0;4.3143,2.2288,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;6.9511,.1827,0;6.2208,-.1839,0;7.0215,2.697,0;7.1425,2.0363,0;6.4806,2.3183,0;6.4035,1.7406,0;5.2272,.9377,0;4.6834,1.1867,0;4.5884,.7523,0;4.0758,1.1792,0;4.3249,3.3489,0;4.9023,3.6702,0;6.7407,1.2742,0;5.4047,.7241,0;6.0773,3.5443,0;

Duplicates CHEMBL5194902_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t0.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	ZVUSXQIKGJNWQN-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	2.8913
PSA	45.56
MR	92.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.72182
PM7_Total_Energy_ev	-3347.83034
PM7_Electronic_Energy_ev	-26621.82266
PM7_Dipole_Debye	4.3389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	304.96
PM7_COSMO_Volue_cubic_ang	352.68
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.438413323782235
OPENEYE_Name	5-(1-adamantyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=C1CC(=NN1c1ccccn1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C18H21N3O/c22-17-8-15(20-21(17)16-3-1-2-4-19-16)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,12-14H,5-11H2
InChI_3D	1S/C18H21N3O/c22-17-8-15(20-21(17)16-3-1-2-4-19-16)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,12-14H,5-11H2/t12-,13+,14-,18-
AuxInfo	1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,6,5,7,18,19,20,21,22/E:(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;d4s5;d6;s5s7s20;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;6.4567,.257,0;6.7177,2.2999,0;6.0393,2.0831,0;5.1221,1.4265,0;4.5704,1.252,0;4.7961,3.1816,0;6.2451,1.3402,0;5.6239,1.1735,0;5.8739,3.0875,0;4.3143,2.2288,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;6.9511,.1827,0;6.2208,-.1839,0;7.0215,2.697,0;7.1425,2.0363,0;6.4806,2.3183,0;6.4035,1.7406,0;5.2272,.9377,0;4.6834,1.1867,0;4.5884,.7523,0;4.0758,1.1792,0;4.3249,3.3489,0;4.9023,3.6702,0;6.7407,1.2742,0;5.4047,.7241,0;6.0773,3.5443,0;
Duplicates	CHEMBL5194902_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t0.sdf