CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189889_s0 (104000)

Formula C₁₅H₂₆O

MW 222.37

InChIKey WOULTTPZJDSDEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

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 3.7

logP 3.7979

PSA 20.23

MR 72.0588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.59596

PM7_Total_Energy_ev -2488.49377

PM7_Electronic_Energy_ev -19238.89494

PM7_Dipole_Debye 1.55298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev 0.987

PM7_COSMO_Area_square_ang 272.74

PM7_COSMO_Volue_cubic_ang 329.52

PM7_Electron_Affinity_ev -0.987

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 10.687

PM7_Global_Hardness_ev 5.3435

PM7_Global_Softness_ev 0.18714325816412464

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.335875

PM7_Electrophilicity_ev 1.7759045803312437

OPENEYE_Name (1~{R},2~{R},3~{R},6~{S})-2-isopropenyl-6-isopropyl-3-methyl-3-vinyl-cyclohexanol

SMILES C=CC1(CCC(C(C1C(=C)C)O)C(C)C)C

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

InChI 1/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3

InChI_3D 1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3/t12-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:1,13,14,2,11,12,3,5,6,15,4,8,7,9,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;s4;s5;s7s8;s3s6s7;s4;s10;;;s8s13s14;s9;s1;s1;s2;s2;s3;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:.7873,4.2891,0;2.9305,.2551,0;1.1275,3.3488,0;2.5903,1.1954,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;3.2346,1.9602,0;-1.1275,3.3488,0;1.7656,-2.1083,0;.3569,-1.9837,0;1.1236,-1.3417,0;1.2077,-.4429,0;1.1095,4.6715,0;.2951,4.3769,0;2.6083,-.1273,0;3.4227,.1673,0;1.6197,3.261,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.321,-.3833,0;1.36,.5838,0;2.8522,2.2824,0;3.617,1.6381,0;3.5568,2.3426,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;.8856,-.8253,0;

Duplicates ChEBI189889_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189889_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189889_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189889_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	WOULTTPZJDSDEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
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	3.7
logP	3.7979
PSA	20.23
MR	72.0588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.59596
PM7_Total_Energy_ev	-2488.49377
PM7_Electronic_Energy_ev	-19238.89494
PM7_Dipole_Debye	1.55298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	0.987
PM7_COSMO_Area_square_ang	272.74
PM7_COSMO_Volue_cubic_ang	329.52
PM7_Electron_Affinity_ev	-0.987
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	10.687
PM7_Global_Hardness_ev	5.3435
PM7_Global_Softness_ev	0.18714325816412464
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.335875
PM7_Electrophilicity_ev	1.7759045803312437
OPENEYE_Name	(1~{R},2~{R},3~{R},6~{S})-2-isopropenyl-6-isopropyl-3-methyl-3-vinyl-cyclohexanol
SMILES	C=CC1(CCC(C(C1C(=C)C)O)C(C)C)C
Canonical_SMILES	C=C[C@@]1(C)CC[C@H]([C@H]([C@@H]1C(=C)C)O)C(C)C
InChI	1/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3
InChI_3D	1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3/t12-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:1,13,14,2,11,12,3,5,6,15,4,8,7,9,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;s4;s5;s7s8;s3s6s7;s4;s10;;;s8s13s14;s9;s1;s1;s2;s2;s3;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:.7873,4.2891,0;2.9305,.2551,0;1.1275,3.3488,0;2.5903,1.1954,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;3.2346,1.9602,0;-1.1275,3.3488,0;1.7656,-2.1083,0;.3569,-1.9837,0;1.1236,-1.3417,0;1.2077,-.4429,0;1.1095,4.6715,0;.2951,4.3769,0;2.6083,-.1273,0;3.4227,.1673,0;1.6197,3.261,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.321,-.3833,0;1.36,.5838,0;2.8522,2.2824,0;3.617,1.6381,0;3.5568,2.3426,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;.8856,-.8253,0;
Duplicates	ChEBI189889_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189889_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189889_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189889_s0.sdf