CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13391 (11130)

Formula C₁₀H₁₄O

MW 150.22

InChIKey DCSCXTJOXBUFGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

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 1.69

logP 2.1777

PSA 17.07

MR 45.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.54438

PM7_Total_Energy_ev -1711.57625

PM7_Electronic_Energy_ev -9925.12119

PM7_Dipole_Debye 4.71185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 190.43

PM7_COSMO_Volue_cubic_ang 204.96

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 9.681

PM7_Global_Hardness_ev 4.8405

PM7_Global_Softness_ev 0.20659022828220225

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.210125

PM7_Electrophilicity_ev 2.5314998708811074

OPENEYE_Name (1~{S},5~{S})-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

SMILES C1=C(C2CC(C1=O)C2(C)C)C

Canonical_SMILES CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C

InChI 1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3

InChI_3D 1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1

AuxInfo 1/0/N:8,9,10,1,4,2,5,6,3,7,11/E:(2,3)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s2;s7;s7;d3;s1;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3735,-2.3841,0;.3284,1.134,0;.3337,-1.1127,0;-.0003,1.7394,0;.5,-.0007,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.8065,-2.1342,0;-.0595,-2.6341,0;.6235,-2.8172,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;

Duplicates DB13391;DB15977

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13391.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13391.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13391.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	DCSCXTJOXBUFGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
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	1.69
logP	2.1777
PSA	17.07
MR	45.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.54438
PM7_Total_Energy_ev	-1711.57625
PM7_Electronic_Energy_ev	-9925.12119
PM7_Dipole_Debye	4.71185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	190.43
PM7_COSMO_Volue_cubic_ang	204.96
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	9.681
PM7_Global_Hardness_ev	4.8405
PM7_Global_Softness_ev	0.20659022828220225
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.210125
PM7_Electrophilicity_ev	2.5314998708811074
OPENEYE_Name	(1~{S},5~{S})-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILES	C1=C(C2CC(C1=O)C2(C)C)C
Canonical_SMILES	CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
InChI	1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChI_3D	1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
AuxInfo	1/0/N:8,9,10,1,4,2,5,6,3,7,11/E:(2,3)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s2;s7;s7;d3;s1;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3735,-2.3841,0;.3284,1.134,0;.3337,-1.1127,0;-.0003,1.7394,0;.5,-.0007,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.8065,-2.1342,0;-.0595,-2.6341,0;.6235,-2.8172,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;
Duplicates	DB13391;DB15977
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13391.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13391.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13391.sdf