CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03540 (3819)

Formula C₇H₁₀O

MW 110.16

InChIKey KPMKEVXVVHNIEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.3755

PSA 17.07

MR 31.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.87393

PM7_Total_Energy_ev -1290.06479

PM7_Electronic_Energy_ev -6284.68662

PM7_Dipole_Debye 3.46116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev 0.836

PM7_COSMO_Area_square_ang 143.66

PM7_COSMO_Volue_cubic_ang 141.88

PM7_Electron_Affinity_ev -0.836

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 10.757

PM7_Global_Hardness_ev 5.3785

PM7_Global_Softness_ev 0.1859254438969973

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.344625

PM7_Electrophilicity_ev 1.918221274518918

OPENEYE_Name (1~{R},4~{S})-norbornan-2-one

SMILES C1(=O)CC2CCC1C2

Canonical_SMILES O=C1C[C@@H]2C[C@H]1CC2

InChI 1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2

InChI_3D 1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1

AuxInfo 1/0/N:4,3,5,2,7,6,1,8/rA:18cCCCCCCCOHHHHHHHHHH/rB:s1;;s3;;s1s3s5;s2s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;.8671,-.4981,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;

Duplicates DB03540

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03540.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03540.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03540.sdf

Formula	C₇H₁₀O
MW	110.16
InChIKey	KPMKEVXVVHNIEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.3755
PSA	17.07
MR	31.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.87393
PM7_Total_Energy_ev	-1290.06479
PM7_Electronic_Energy_ev	-6284.68662
PM7_Dipole_Debye	3.46116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	0.836
PM7_COSMO_Area_square_ang	143.66
PM7_COSMO_Volue_cubic_ang	141.88
PM7_Electron_Affinity_ev	-0.836
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	10.757
PM7_Global_Hardness_ev	5.3785
PM7_Global_Softness_ev	0.1859254438969973
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.344625
PM7_Electrophilicity_ev	1.918221274518918
OPENEYE_Name	(1~{R},4~{S})-norbornan-2-one
SMILES	C1(=O)CC2CCC1C2
Canonical_SMILES	O=C1C[C@@H]2C[C@H]1CC2
InChI	1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2
InChI_3D	1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1
AuxInfo	1/0/N:4,3,5,2,7,6,1,8/rA:18cCCCCCCCOHHHHHHHHHH/rB:s1;;s3;;s1s3s5;s2s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;.8671,-.4981,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;
Duplicates	DB03540
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03540.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03540.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03540.sdf