CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189988_s0 (104096)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey CGYLWHVYZDSTDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.4587

PSA 37.3

MR 48.4838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.48383

PM7_Total_Energy_ev -2007.23888

PM7_Electronic_Energy_ev -11230.78662

PM7_Dipole_Debye 3.30443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 207.86

PM7_COSMO_Volue_cubic_ang 221.84

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.8859003118503117

OPENEYE_Name (3~{R},4~{S})-3-hydroxy-4-isopropenyl-cyclohexene-1-carbaldehyde

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

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

InChI 1/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3

InChI_3D 1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1

AuxInfo 1/0/N:3,10,6,7,1,4,5,2,9,8,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;d3;s2;s6;s1;s5s7s8;s5;d4;s8;s1;s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-1.6288,2.5996,0;0,-1,0;-.6443,2.7752,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-.3041,3.7155,0;-.866,-1.5,0;-2.5903,1.1954,0;-1.3001,.2469,0;-1.9509,2.982,0;-1.7988,2.1294,0;.433,-1.25,0;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;.1661,3.5455,0;-.7743,3.8856,0;-.134,4.1857,0;-2.7604,.7252,0;

Duplicates ChEBI189988_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189988_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189988_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189988_s0.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	CGYLWHVYZDSTDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.4587
PSA	37.3
MR	48.4838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.48383
PM7_Total_Energy_ev	-2007.23888
PM7_Electronic_Energy_ev	-11230.78662
PM7_Dipole_Debye	3.30443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	207.86
PM7_COSMO_Volue_cubic_ang	221.84
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.8859003118503117
OPENEYE_Name	(3~{R},4~{S})-3-hydroxy-4-isopropenyl-cyclohexene-1-carbaldehyde
SMILES	C1=C(CCC(C1O)C(=C)C)C=O
Canonical_SMILES	O=CC1=C[C@H]([C@@H](CC1)C(=C)C)O
InChI	1/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3
InChI_3D	1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1
AuxInfo	1/0/N:3,10,6,7,1,4,5,2,9,8,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;d3;s2;s6;s1;s5s7s8;s5;d4;s8;s1;s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-1.6288,2.5996,0;0,-1,0;-.6443,2.7752,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-.3041,3.7155,0;-.866,-1.5,0;-2.5903,1.1954,0;-1.3001,.2469,0;-1.9509,2.982,0;-1.7988,2.1294,0;.433,-1.25,0;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;.1661,3.5455,0;-.7743,3.8856,0;-.134,4.1857,0;-2.7604,.7252,0;
Duplicates	ChEBI189988_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189988_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189988_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189988_s0.sdf