CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI128 (32)

Formula C₁₀H₁₈O

MW 154.25

InChIKey WUOACPNHFRMFPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

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 1.61

logP 2.5037

PSA 20.23

MR 48.7958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.19538

PM7_Total_Energy_ev -1767.38334

PM7_Electronic_Energy_ev -10702.00828

PM7_Dipole_Debye 1.94862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev 1.497

PM7_COSMO_Area_square_ang 205.95

PM7_COSMO_Volue_cubic_ang 221.58

PM7_Electron_Affinity_ev -1.497

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 10.568

PM7_Global_Hardness_ev 5.284

PM7_Global_Softness_ev 0.18925056775170326

PM7_Chemical_Potential_ev -3.787

PM7_Electronigativity_ev 3.787

PM7_Back_Donation_Energy_ev -1.321

PM7_Electrophilicity_ev 1.3570561127933385

OPENEYE_Name 2-[(1~{S})-4-methylcyclohex-3-en-1-yl]propan-2-ol

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

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

InChI 1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

InChI_3D 1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1

AuxInfo 1/0/N:7,8,9,1,4,3,5,2,6,10,11/E:(2,3)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s10;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.3001,.2469,0;-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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3625,2.8746,0;

Duplicates ChEBI128;ChEBI300;ChEBI22469_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI128.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	WUOACPNHFRMFPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
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	1.61
logP	2.5037
PSA	20.23
MR	48.7958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.19538
PM7_Total_Energy_ev	-1767.38334
PM7_Electronic_Energy_ev	-10702.00828
PM7_Dipole_Debye	1.94862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	1.497
PM7_COSMO_Area_square_ang	205.95
PM7_COSMO_Volue_cubic_ang	221.58
PM7_Electron_Affinity_ev	-1.497
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	10.568
PM7_Global_Hardness_ev	5.284
PM7_Global_Softness_ev	0.18925056775170326
PM7_Chemical_Potential_ev	-3.787
PM7_Electronigativity_ev	3.787
PM7_Back_Donation_Energy_ev	-1.321
PM7_Electrophilicity_ev	1.3570561127933385
OPENEYE_Name	2-[(1~{S})-4-methylcyclohex-3-en-1-yl]propan-2-ol
SMILES	C1=C(CCC(C1)C(C)(C)O)C
Canonical_SMILES	CC1=CC[C@H](CC1)C(O)(C)C
InChI	1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
InChI_3D	1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:7,8,9,1,4,3,5,2,6,10,11/E:(2,3)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s10;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.3001,.2469,0;-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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3625,2.8746,0;
Duplicates	ChEBI128;ChEBI300;ChEBI22469_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI128.sdf