CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI60 (79)

Formula C₁₀H₁₈O

MW 154.25

InChIKey HPOHAUWWDDPHRS-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 2

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 1.88

logP 2.3596

PSA 20.23

MR 48.7578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.39234

PM7_Total_Energy_ev -1767.20954

PM7_Electronic_Energy_ev -10695.14032

PM7_Dipole_Debye 2.20308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev 1.056

PM7_COSMO_Area_square_ang 206.9

PM7_COSMO_Volue_cubic_ang 220.53

PM7_Electron_Affinity_ev -1.056

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 1.6788019258202567

OPENEYE_Name (1~{R},6~{R})-6-isopropyl-3-methyl-cyclohex-2-en-1-ol

SMILES C1=C(CCC(C1O)C(C)C)C

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

InChI 1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3

InChI_3D 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1

AuxInfo 1/0/N:8,9,7,3,4,1,10,2,6,5,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;s1;s4s5;s2;;;s6s8s9;s5;s1;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7718,4.1135,0;-.3627,3.9931,0;-1.1275,3.3488,0;-1.852,1.3271,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.5099,3.0266,0;-2.1741,1.7095,0;

Duplicates ChEBI60;ChEBI167403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI60.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI60.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI60.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	HPOHAUWWDDPHRS-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	2
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	1.88
logP	2.3596
PSA	20.23
MR	48.7578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.39234
PM7_Total_Energy_ev	-1767.20954
PM7_Electronic_Energy_ev	-10695.14032
PM7_Dipole_Debye	2.20308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	1.056
PM7_COSMO_Area_square_ang	206.9
PM7_COSMO_Volue_cubic_ang	220.53
PM7_Electron_Affinity_ev	-1.056
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	1.6788019258202567
OPENEYE_Name	(1~{R},6~{R})-6-isopropyl-3-methyl-cyclohex-2-en-1-ol
SMILES	C1=C(CCC(C1O)C(C)C)C
Canonical_SMILES	CC1=C[C@@H]([C@H](CC1)C(C)C)O
InChI	1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3
InChI_3D	1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1
AuxInfo	1/0/N:8,9,7,3,4,1,10,2,6,5,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;s1;s4s5;s2;;;s6s8s9;s5;s1;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7718,4.1135,0;-.3627,3.9931,0;-1.1275,3.3488,0;-1.852,1.3271,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.5099,3.0266,0;-2.1741,1.7095,0;
Duplicates	ChEBI60;ChEBI167403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI60.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI60.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI60.sdf