CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15289 (12361)

Formula C₁₀H₁₆O

MW 152.24

InChIKey NDTYTMIUWGWIMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.2813

PSA 20.23

MR 48.2838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.02403

PM7_Total_Energy_ev -1739.29414

PM7_Electronic_Energy_ev -9938.33494

PM7_Dipole_Debye 2.39479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev 1.002

PM7_COSMO_Area_square_ang 205

PM7_COSMO_Volue_cubic_ang 214.25

PM7_Electron_Affinity_ev -1.002

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 10.43

PM7_Global_Hardness_ev 5.215

PM7_Global_Softness_ev 0.19175455417066156

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.30375

PM7_Electrophilicity_ev 1.7017611697027804

OPENEYE_Name [(4~{S})-4-isopropenylcyclohexen-1-yl]methanol

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

Canonical_SMILES OCC1=CC[C@H](CC1)C(=C)C

InChI 1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3

InChI_3D 1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1

AuxInfo 1/0/N:3,9,1,6,5,7,10,4,2,8,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s4s5s7;s4;s2;s10;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;/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;-.7873,4.2891,0;0,-1,0;0,-2,0;-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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates DB15289

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15289.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15289.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15289.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	NDTYTMIUWGWIMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.2813
PSA	20.23
MR	48.2838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.02403
PM7_Total_Energy_ev	-1739.29414
PM7_Electronic_Energy_ev	-9938.33494
PM7_Dipole_Debye	2.39479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	1.002
PM7_COSMO_Area_square_ang	205
PM7_COSMO_Volue_cubic_ang	214.25
PM7_Electron_Affinity_ev	-1.002
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	10.43
PM7_Global_Hardness_ev	5.215
PM7_Global_Softness_ev	0.19175455417066156
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.30375
PM7_Electrophilicity_ev	1.7017611697027804
OPENEYE_Name	[(4~{S})-4-isopropenylcyclohexen-1-yl]methanol
SMILES	C1=C(CCC(C1)C(=C)C)CO
Canonical_SMILES	OCC1=CC[C@H](CC1)C(=C)C
InChI	1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3
InChI_3D	1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1
AuxInfo	1/0/N:3,9,1,6,5,7,10,4,2,8,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s4s5s7;s4;s2;s10;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;/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;-.7873,4.2891,0;0,-1,0;0,-2,0;-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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	DB15289
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15289.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15289.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15289.sdf