CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9084 (4090)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey CGKHVNUMMHTZJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.7467

PSA 40.46

MR 71.6186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.33731

PM7_Total_Energy_ev -2784.54424

PM7_Electronic_Energy_ev -21811.74549

PM7_Dipole_Debye 3.16341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 1.288

PM7_COSMO_Area_square_ang 265.82

PM7_COSMO_Volue_cubic_ang 326.37

PM7_Electron_Affinity_ev -1.288

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 10.877

PM7_Global_Hardness_ev 5.4385

PM7_Global_Softness_ev 0.18387423002666176

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.359625

PM7_Electrophilicity_ev 1.5837685253286753

OPENEYE_Name (1~{R},2~{S},3~{a}~{R},4~{R},5~{S},7~{a}~{R})-1-isopropenyl-3~{a},4,5-trimethyl-2,3,4,6,7,7~{a}-hexahydro-1~{H}-indene-2,5-diol

SMILES C=C(C1C2CCC(C(C2(CC1O)C)C)(C)O)C

Canonical_SMILES CC(=C)[C@@H]1[C@@H](O)C[C@@]2([C@@H]1CC[C@]([C@@H]2C)(C)O)C

InChI 1/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3

InChI_3D 1S/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3/t10-,11-,12+,13+,14+,15+/m1/s1

AuxInfo 1/0/N:1,12,13,14,15,3,4,5,2,8,7,9,6,10,11,16,17/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2;s3s6;;s5s6;s5s7s8;s4s8;s2;s8;s10;s11;s9;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:.9876,2.0144,0;1.9822,1.9098,0;.868,.5079,0;;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;0,-1.0058,0;2.57,2.7187,0;1.9906,-2.8462,0;2.545,-.4193,0;-.5955,-2.6514,0;4.5862,.6675,0;-1.7237,-.7035,0;.6937,1.6099,0;.7843,2.4712,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;1.3023,-.2487,0;.5468,-1.8869,0;3.6574,-.8382,0;2.9745,2.4248,0;2.1655,3.0127,0;2.8639,3.1232,0;1.6071,-3.1669,0;2.3114,-3.2297,0;2.3742,-2.5254,0;2.8389,-.8239,0;2.2512,-.0148,0;2.9496,-.1255,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;5.0617,.513,0;-2.0447,-1.0868,0;

Duplicates ChEBI9084

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9084.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	CGKHVNUMMHTZJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.7467
PSA	40.46
MR	71.6186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.33731
PM7_Total_Energy_ev	-2784.54424
PM7_Electronic_Energy_ev	-21811.74549
PM7_Dipole_Debye	3.16341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	1.288
PM7_COSMO_Area_square_ang	265.82
PM7_COSMO_Volue_cubic_ang	326.37
PM7_Electron_Affinity_ev	-1.288
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	10.877
PM7_Global_Hardness_ev	5.4385
PM7_Global_Softness_ev	0.18387423002666176
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.359625
PM7_Electrophilicity_ev	1.5837685253286753
OPENEYE_Name	(1~{R},2~{S},3~{a}~{R},4~{R},5~{S},7~{a}~{R})-1-isopropenyl-3~{a},4,5-trimethyl-2,3,4,6,7,7~{a}-hexahydro-1~{H}-indene-2,5-diol
SMILES	C=C(C1C2CCC(C(C2(CC1O)C)C)(C)O)C
Canonical_SMILES	CC(=C)[C@@H]1[C@@H](O)C[C@@]2([C@@H]1CC[C@]([C@@H]2C)(C)O)C
InChI	1/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3
InChI_3D	1S/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3/t10-,11-,12+,13+,14+,15+/m1/s1
AuxInfo	1/0/N:1,12,13,14,15,3,4,5,2,8,7,9,6,10,11,16,17/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2;s3s6;;s5s6;s5s7s8;s4s8;s2;s8;s10;s11;s9;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:.9876,2.0144,0;1.9822,1.9098,0;.868,.5079,0;;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;0,-1.0058,0;2.57,2.7187,0;1.9906,-2.8462,0;2.545,-.4193,0;-.5955,-2.6514,0;4.5862,.6675,0;-1.7237,-.7035,0;.6937,1.6099,0;.7843,2.4712,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;1.3023,-.2487,0;.5468,-1.8869,0;3.6574,-.8382,0;2.9745,2.4248,0;2.1655,3.0127,0;2.8639,3.1232,0;1.6071,-3.1669,0;2.3114,-3.2297,0;2.3742,-2.5254,0;2.8389,-.8239,0;2.2512,-.0148,0;2.9496,-.1255,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;5.0617,.513,0;-2.0447,-1.0868,0;
Duplicates	ChEBI9084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9084.sdf