CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191443 (105248)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey AHNGXHRYFGQWSL-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 4

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 2.11

logP 2.8908

PSA 40.46

MR 71.9166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.30644

PM7_Total_Energy_ev -2785.06884

PM7_Electronic_Energy_ev -22017.84234

PM7_Dipole_Debye 4.55405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev 1.441

PM7_COSMO_Area_square_ang 268.69

PM7_COSMO_Volue_cubic_ang 324.73

PM7_Electron_Affinity_ev -1.441

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 10.857

PM7_Global_Hardness_ev 5.4285

PM7_Global_Softness_ev 0.184212950170397

PM7_Chemical_Potential_ev -3.9875

PM7_Electronigativity_ev 3.9875

PM7_Back_Donation_Energy_ev -1.357125

PM7_Electrophilicity_ev 1.464507345491388

OPENEYE_Name (1~{S},4~{S},4~{a}~{R},8~{a}~{S})-4-isopropyl-1-methyl-6-methylene-decalin-1,4~{a}-diol

SMILES C1(=C)CCC2C(C1)(C(CCC2(C)O)C(C)C)O

Canonical_SMILES C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@]2(C)O)C(C)C

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

InChI_3D 1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14-,15+/m0/s1

AuxInfo 1/0/N:13,14,2,12,3,5,6,7,4,15,1,9,8,11,10,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s6;s5;s6;s4s8s9;s7s8;s11;;;s9s13s14;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;-.8653,-.5012,0;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7358,1.0057,0;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;1.4712,2.8487,0;2.9615,-2.4825,0;4.3702,-2.6066,0;3.7279,-1.8401,0;.8716,.5009,0;3.724,2.8547,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.4922,.9179,0;-.1728,1.4749,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.1697,.7573,0;2.2825,-.882,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;2.6403,-2.0993,0;3.2826,-2.8657,0;2.5783,-2.8036,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.6914,-2.9898,0;4.1111,-1.519,0;.4383,.2514,0;3.5523,3.3243,0;

Duplicates ChEBI191443

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191443.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	AHNGXHRYFGQWSL-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	4
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	2.11
logP	2.8908
PSA	40.46
MR	71.9166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.30644
PM7_Total_Energy_ev	-2785.06884
PM7_Electronic_Energy_ev	-22017.84234
PM7_Dipole_Debye	4.55405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	1.441
PM7_COSMO_Area_square_ang	268.69
PM7_COSMO_Volue_cubic_ang	324.73
PM7_Electron_Affinity_ev	-1.441
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	10.857
PM7_Global_Hardness_ev	5.4285
PM7_Global_Softness_ev	0.184212950170397
PM7_Chemical_Potential_ev	-3.9875
PM7_Electronigativity_ev	3.9875
PM7_Back_Donation_Energy_ev	-1.357125
PM7_Electrophilicity_ev	1.464507345491388
OPENEYE_Name	(1~{S},4~{S},4~{a}~{R},8~{a}~{S})-4-isopropyl-1-methyl-6-methylene-decalin-1,4~{a}-diol
SMILES	C1(=C)CCC2C(C1)(C(CCC2(C)O)C(C)C)O
Canonical_SMILES	C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@]2(C)O)C(C)C
InChI	1/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3
InChI_3D	1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14-,15+/m0/s1
AuxInfo	1/0/N:13,14,2,12,3,5,6,7,4,15,1,9,8,11,10,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s6;s5;s6;s4s8s9;s7s8;s11;;;s9s13s14;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;-.8653,-.5012,0;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7358,1.0057,0;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;1.4712,2.8487,0;2.9615,-2.4825,0;4.3702,-2.6066,0;3.7279,-1.8401,0;.8716,.5009,0;3.724,2.8547,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.4922,.9179,0;-.1728,1.4749,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.1697,.7573,0;2.2825,-.882,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;2.6403,-2.0993,0;3.2826,-2.8657,0;2.5783,-2.8036,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.6914,-2.9898,0;4.1111,-1.519,0;.4383,.2514,0;3.5523,3.3243,0;
Duplicates	ChEBI191443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191443.sdf