CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08921 (8539)

Formula C₁₀H₁₆

MW 136.24

InChIKey XMGQYMWWDOXHJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.3089

PSA 0

MR 47.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.11868

PM7_Total_Energy_ev -1444.28215

PM7_Electronic_Energy_ev -8406.17841

PM7_Dipole_Debye 0.80542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 1.245

PM7_COSMO_Area_square_ang 196.69

PM7_COSMO_Volue_cubic_ang 204.48

PM7_Electron_Affinity_ev -1.245

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 10.457

PM7_Global_Hardness_ev 5.2285

PM7_Global_Softness_ev 0.1912594434350196

PM7_Chemical_Potential_ev -3.9835

PM7_Electronigativity_ev 3.9835

PM7_Back_Donation_Energy_ev -1.307125

PM7_Electrophilicity_ev 1.5174784594051831

OPENEYE_Name (4~{R})-4-isopropenyl-1-methyl-cyclohexene

SMILES C1=C(CCC(C1)C(=C)C)C

Canonical_SMILES CC1=CC[C@@H](CC1)C(=C)C

InChI 1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3

InChI_3D 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1

AuxInfo 1/0/N:3,10,9,1,6,5,7,4,2,8/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s4s5s7;s2;s4;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-2.112,3.1732,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;

Duplicates DB08921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08921.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	XMGQYMWWDOXHJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.3089
PSA	0
MR	47.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.11868
PM7_Total_Energy_ev	-1444.28215
PM7_Electronic_Energy_ev	-8406.17841
PM7_Dipole_Debye	0.80542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	1.245
PM7_COSMO_Area_square_ang	196.69
PM7_COSMO_Volue_cubic_ang	204.48
PM7_Electron_Affinity_ev	-1.245
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	10.457
PM7_Global_Hardness_ev	5.2285
PM7_Global_Softness_ev	0.1912594434350196
PM7_Chemical_Potential_ev	-3.9835
PM7_Electronigativity_ev	3.9835
PM7_Back_Donation_Energy_ev	-1.307125
PM7_Electrophilicity_ev	1.5174784594051831
OPENEYE_Name	(4~{R})-4-isopropenyl-1-methyl-cyclohexene
SMILES	C1=C(CCC(C1)C(=C)C)C
Canonical_SMILES	CC1=CC[C@@H](CC1)C(=C)C
InChI	1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
InChI_3D	1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
AuxInfo	1/0/N:3,10,9,1,6,5,7,4,2,8/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s4s5s7;s2;s4;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-2.112,3.1732,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;
Duplicates	DB08921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08921.sdf