CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8870 (3968)

Formula C₁₄H₂₂O₂

MW 222.33

InChIKey XSCYYIVXGBKTOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

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 0.55

logP 2.4208

PSA 40.46

MR 66.5596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.44365

PM7_Total_Energy_ev -2607.44301

PM7_Electronic_Energy_ev -18436.78307

PM7_Dipole_Debye 0.77683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev 1.217

PM7_COSMO_Area_square_ang 264.13

PM7_COSMO_Volue_cubic_ang 297.51

PM7_Electron_Affinity_ev -1.217

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 10.153

PM7_Global_Hardness_ev 5.0765

PM7_Global_Softness_ev 0.19698611247907022

PM7_Chemical_Potential_ev -3.8595

PM7_Electronigativity_ev 3.8595

PM7_Back_Donation_Energy_ev -1.269125

PM7_Electrophilicity_ev 1.4671269821727568

OPENEYE_Name (1~{S},2~{R},3~{R},7~{R})-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

SMILES C12=C(CC(CC1)C(=C)C)C(C(C(C2)O)O)C

Canonical_SMILES CC(=C)[C@@H]1CCC2=C(C1)[C@H](C)[C@H]([C@@H](C2)O)O

InChI 1/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3

InChI_3D 1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1

AuxInfo 1/0/N:3,13,14,8,5,7,6,4,9,10,1,2,11,12,15,16/rA:38cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s1;s2;s5;s2;s4s7s8;s6;s9s11;s4;s9;s11;s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:1.7371,0,0;1.7358,1.0057,0;-1.3247,-.1102,0;-.9845,.8302,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;;2.6012,1.5124,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;-1.6287,1.595,0;1.4712,2.8487,0;5.1981,.3067,0;4.0722,2.6523,0;-1.8169,-.198,0;-1.0025,-.4926,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.922,1.8959,0;-.1728,1.4749,0;3.6455,-.4677,0;3.966,.9214,0;-2.0111,1.2728,0;-1.2463,1.9171,0;-1.9509,1.9774,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;5.5196,-.0762,0;4.5646,2.7391,0;

Duplicates ChEBI8870

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8870.sdf

Formula	C₁₄H₂₂O₂
MW	222.33
InChIKey	XSCYYIVXGBKTOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
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	0.55
logP	2.4208
PSA	40.46
MR	66.5596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.44365
PM7_Total_Energy_ev	-2607.44301
PM7_Electronic_Energy_ev	-18436.78307
PM7_Dipole_Debye	0.77683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	1.217
PM7_COSMO_Area_square_ang	264.13
PM7_COSMO_Volue_cubic_ang	297.51
PM7_Electron_Affinity_ev	-1.217
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	10.153
PM7_Global_Hardness_ev	5.0765
PM7_Global_Softness_ev	0.19698611247907022
PM7_Chemical_Potential_ev	-3.8595
PM7_Electronigativity_ev	3.8595
PM7_Back_Donation_Energy_ev	-1.269125
PM7_Electrophilicity_ev	1.4671269821727568
OPENEYE_Name	(1~{S},2~{R},3~{R},7~{R})-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
SMILES	C12=C(CC(CC1)C(=C)C)C(C(C(C2)O)O)C
Canonical_SMILES	CC(=C)[C@@H]1CCC2=C(C1)[C@H](C)[C@H]([C@@H](C2)O)O
InChI	1/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3
InChI_3D	1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
AuxInfo	1/0/N:3,13,14,8,5,7,6,4,9,10,1,2,11,12,15,16/rA:38cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s1;s2;s5;s2;s4s7s8;s6;s9s11;s4;s9;s11;s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:1.7371,0,0;1.7358,1.0057,0;-1.3247,-.1102,0;-.9845,.8302,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;;2.6012,1.5124,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;-1.6287,1.595,0;1.4712,2.8487,0;5.1981,.3067,0;4.0722,2.6523,0;-1.8169,-.198,0;-1.0025,-.4926,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.922,1.8959,0;-.1728,1.4749,0;3.6455,-.4677,0;3.966,.9214,0;-2.0111,1.2728,0;-1.2463,1.9171,0;-1.9509,1.9774,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;5.5196,-.0762,0;4.5646,2.7391,0;
Duplicates	ChEBI8870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8870.sdf