CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07342 (6772)

Formula C₁₅H₂₀N₂O

MW 244.34

InChIKey BBCQJSMDKDHVKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.6686

PSA 34.89

MR 69.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.50489

PM7_Total_Energy_ev -2780.1627

PM7_Electronic_Energy_ev -21050.54557

PM7_Dipole_Debye 6.03185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 256.5

PM7_COSMO_Volue_cubic_ang 304.94

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 9.43

PM7_Global_Hardness_ev 4.715

PM7_Global_Softness_ev 0.21208907741251326

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.17875

PM7_Electrophilicity_ev 2.476976564156946

OPENEYE_Name 1-(1-adamantyl)-2-imidazol-1-yl-ethanone

SMILES c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cn1cncc1

InChI 1/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2

InChI_3D 1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-

AuxInfo 1/0/N:1,2,5,6,7,8,9,10,15,3,11,12,13,4,14,16,17,18/E:(3,4,5)(6,7,8)(11,12,13)/rA:38nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s5s6s8;s5s7s9;s6s7s10;s4s8s9s10;s4;s1d3;s2s3s15;d4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;4.9049,4.0917,0;3.9105,5.8952,0;3.4906,5.3199,0;3.1374,4.2487,0;2.7949,3.7823,0;1.8387,5.4735,0;4.0951,4.8414,0;3.6919,4.3404,0;2.7645,6.0334,0;2.0118,4.4199,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.3691,4.0413,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.348,4.3234,0;4.9746,3.5966,0;3.9215,6.395,0;4.409,5.9329,0;3.7082,5.7701,0;3.9868,5.2582,0;3.5106,3.9159,0;2.9246,3.7962,0;3.1042,3.3894,0;2.4384,3.4316,0;1.3596,5.3305,0;1.6363,5.9306,0;4.5342,5.0806,0;3.78,3.8482,0;2.6593,6.5222,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates DB07342

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07342.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07342.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07342.sdf

Formula	C₁₅H₂₀N₂O
MW	244.34
InChIKey	BBCQJSMDKDHVKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.6686
PSA	34.89
MR	69.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.50489
PM7_Total_Energy_ev	-2780.1627
PM7_Electronic_Energy_ev	-21050.54557
PM7_Dipole_Debye	6.03185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	256.5
PM7_COSMO_Volue_cubic_ang	304.94
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	9.43
PM7_Global_Hardness_ev	4.715
PM7_Global_Softness_ev	0.21208907741251326
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.17875
PM7_Electrophilicity_ev	2.476976564156946
OPENEYE_Name	1-(1-adamantyl)-2-imidazol-1-yl-ethanone
SMILES	c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cn1cncc1
InChI	1/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2
InChI_3D	1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-
AuxInfo	1/0/N:1,2,5,6,7,8,9,10,15,3,11,12,13,4,14,16,17,18/E:(3,4,5)(6,7,8)(11,12,13)/rA:38nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s5s6s8;s5s7s9;s6s7s10;s4s8s9s10;s4;s1d3;s2s3s15;d4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;4.9049,4.0917,0;3.9105,5.8952,0;3.4906,5.3199,0;3.1374,4.2487,0;2.7949,3.7823,0;1.8387,5.4735,0;4.0951,4.8414,0;3.6919,4.3404,0;2.7645,6.0334,0;2.0118,4.4199,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.3691,4.0413,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.348,4.3234,0;4.9746,3.5966,0;3.9215,6.395,0;4.409,5.9329,0;3.7082,5.7701,0;3.9868,5.2582,0;3.5106,3.9159,0;2.9246,3.7962,0;3.1042,3.3894,0;2.4384,3.4316,0;1.3596,5.3305,0;1.6363,5.9306,0;4.5342,5.0806,0;3.78,3.8482,0;2.6593,6.5222,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	DB07342
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07342.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07342.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07342.sdf