CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195863_t0 (2538602)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey JILXNWOVLFKFOS-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 3.86

logP 2.8913

PSA 45.56

MR 92.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.54998

PM7_Total_Energy_ev -3348.09668

PM7_Electronic_Energy_ev -26617.75013

PM7_Dipole_Debye 6.19575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 303.4

PM7_COSMO_Volue_cubic_ang 352.62

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.569079432187255

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

SMILES c1cnccc1N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=C1CC(=NN1c1ccncc1)[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/h1-4,12-14H,5-11H2

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/h1-4,12-14H,5-11H2/t12-,13+,14-,18-

AuxInfo 1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,5,6,7,18,19,20,21,22/E:(1,2)(3,4)(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;s3d4;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;;-.4984,-2.5412,0;.8097,-1.5895,0;.5015,-2.5424,0;-3.8609,-4.2289,0;-2.2185,-5.4716,0;-2.0691,-4.7753,0;-2.1825,-3.653,0;-2.0595,-3.0875,0;-.4978,-4.2432,0;-2.816,-4.5842,0;-2.6516,-3.9624,0;-1.1155,-5.1314,0;-1.0847,-3.3513,0;0,2.0104,0;-.8121,-1.5913,0;0,-1,0;1.7607,-1.2803,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.9907,-2.6461,0;.4491,-3.0397,0;-4.1713,-4.6209,0;-4.1261,-3.805,0;-2.0252,-5.9327,0;-2.6586,-5.709,0;-2.0846,-5.275,0;-2.5475,-4.9208,0;-2.6588,-3.501,0;-2.1723,-3.1531,0;-2.5019,-2.8546,0;-1.8766,-2.6222,0;-.1183,-3.9176,0;-.1268,-4.5784,0;-3.1198,-4.9813,0;-2.9325,-3.5487,0;-.8205,-5.5351,0;

Duplicates CHEMBL5195863_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t0.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	JILXNWOVLFKFOS-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	3.86
logP	2.8913
PSA	45.56
MR	92.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.54998
PM7_Total_Energy_ev	-3348.09668
PM7_Electronic_Energy_ev	-26617.75013
PM7_Dipole_Debye	6.19575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	303.4
PM7_COSMO_Volue_cubic_ang	352.62
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.569079432187255
OPENEYE_Name	5-(1-adamantyl)-2-(4-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1cnccc1N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=C1CC(=NN1c1ccncc1)[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/h1-4,12-14H,5-11H2
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/h1-4,12-14H,5-11H2/t12-,13+,14-,18-
AuxInfo	1/0/N:1,2,3,4,9,10,11,8,12,13,14,15,16,17,5,6,7,18,19,20,21,22/E:(1,2)(3,4)(5,6,7)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s6s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;s3d4;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;;-.4984,-2.5412,0;.8097,-1.5895,0;.5015,-2.5424,0;-3.8609,-4.2289,0;-2.2185,-5.4716,0;-2.0691,-4.7753,0;-2.1825,-3.653,0;-2.0595,-3.0875,0;-.4978,-4.2432,0;-2.816,-4.5842,0;-2.6516,-3.9624,0;-1.1155,-5.1314,0;-1.0847,-3.3513,0;0,2.0104,0;-.8121,-1.5913,0;0,-1,0;1.7607,-1.2803,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.9907,-2.6461,0;.4491,-3.0397,0;-4.1713,-4.6209,0;-4.1261,-3.805,0;-2.0252,-5.9327,0;-2.6586,-5.709,0;-2.0846,-5.275,0;-2.5475,-4.9208,0;-2.6588,-3.501,0;-2.1723,-3.1531,0;-2.5019,-2.8546,0;-1.8766,-2.6222,0;-.1183,-3.9176,0;-.1268,-4.5784,0;-3.1198,-4.9813,0;-2.9325,-3.5487,0;-.8205,-5.5351,0;
Duplicates	CHEMBL5195863_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195863_t0.sdf