CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194902_t1 (2537557)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey CLGFWFCPOSBVBO-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 3.47

logP 3.0284

PSA 50.68

MR 85.9547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.81655

PM7_Total_Energy_ev -3347.12321

PM7_Electronic_Energy_ev -26596.02894

PM7_Dipole_Debye 7.12807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 305.78

PM7_COSMO_Volue_cubic_ang 352.86

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.5008180458928355

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

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=c1cc([nH]n1c1ccccn1)[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/h1-4,8,12-14,20H,5-7,9-11H2

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/h1-4,8,12-14,20H,5-7,9-11H2/t12-,13+,14-,18-

AuxInfo 1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,6,5,7,18,19,20,21,22/E:(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;d4s5;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;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;5.7816,5.528,0;3.9234,6.416,0;3.9167,5.7039,0;4.2529,4.6271,0;4.2458,4.0485,0;2.484,4.8674,0;4.6868,5.6665,0;4.6504,5.0244,0;2.9111,5.8615,0;3.2379,4.1114,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;6.0071,5.9743,0;6.1264,5.1659,0;3.6415,6.829,0;4.3069,6.7369,0;3.8317,6.1966,0;4.3561,5.9424,0;4.75,4.5738,0;4.3432,4.1353,0;4.7259,3.909,0;4.1599,3.556,0;2.1775,4.4724,0;2.0533,5.1214,0;4.9047,6.1165,0;5.0085,4.6754,0;2.5411,6.1978,0;1.4753,3.3355,0;

Duplicates CHEMBL5194902_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t1.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	CLGFWFCPOSBVBO-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	3.47
logP	3.0284
PSA	50.68
MR	85.9547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.81655
PM7_Total_Energy_ev	-3347.12321
PM7_Electronic_Energy_ev	-26596.02894
PM7_Dipole_Debye	7.12807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	305.78
PM7_COSMO_Volue_cubic_ang	352.86
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.5008180458928355
OPENEYE_Name	5-(1-adamantyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=c1cc([nH]n1c1ccccn1)[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/h1-4,8,12-14,20H,5-7,9-11H2
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/h1-4,8,12-14,20H,5-7,9-11H2/t12-,13+,14-,18-
AuxInfo	1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,6,5,7,18,19,20,21,22/E:(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;d4s5;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;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;5.7816,5.528,0;3.9234,6.416,0;3.9167,5.7039,0;4.2529,4.6271,0;4.2458,4.0485,0;2.484,4.8674,0;4.6868,5.6665,0;4.6504,5.0244,0;2.9111,5.8615,0;3.2379,4.1114,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;6.0071,5.9743,0;6.1264,5.1659,0;3.6415,6.829,0;4.3069,6.7369,0;3.8317,6.1966,0;4.3561,5.9424,0;4.75,4.5738,0;4.3432,4.1353,0;4.7259,3.909,0;4.1599,3.556,0;2.1775,4.4724,0;2.0533,5.1214,0;4.9047,6.1165,0;5.0085,4.6754,0;2.5411,6.1978,0;1.4753,3.3355,0;
Duplicates	CHEMBL5194902_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194902_t1.sdf