CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15421_s0 (4942)

Formula C₁₀H₁₄O

MW 150.22

InChIKey RUMOYJJNUMEFDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.4879

PSA 17.07

MR 47.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.18241

PM7_Total_Energy_ev -1712.00043

PM7_Electronic_Energy_ev -9448.83928

PM7_Dipole_Debye 3.31932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 199.12

PM7_COSMO_Volue_cubic_ang 208.27

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 9.637

PM7_Global_Hardness_ev 4.8185

PM7_Global_Softness_ev 0.20753346477119436

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.204625

PM7_Electrophilicity_ev 2.688927077928816

OPENEYE_Name (4~{S})-4-isopropenylcyclohexene-1-carbaldehyde

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

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

InChI 1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3

InChI_3D 1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1

AuxInfo 1/0/N:3,10,1,7,6,8,4,5,2,9,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s2;d3;s1;s2;s7;s5s6s8;s5;d4;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-2.112,3.1732,0;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.866,-1.5,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;

Duplicates ChEBI15421_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15421_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15421_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15421_s0.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	RUMOYJJNUMEFDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.4879
PSA	17.07
MR	47.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.18241
PM7_Total_Energy_ev	-1712.00043
PM7_Electronic_Energy_ev	-9448.83928
PM7_Dipole_Debye	3.31932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	199.12
PM7_COSMO_Volue_cubic_ang	208.27
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	9.637
PM7_Global_Hardness_ev	4.8185
PM7_Global_Softness_ev	0.20753346477119436
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.204625
PM7_Electrophilicity_ev	2.688927077928816
OPENEYE_Name	(4~{S})-4-isopropenylcyclohexene-1-carbaldehyde
SMILES	C1=C(CCC(C1)C(=C)C)C=O
Canonical_SMILES	O=CC1=CC[C@H](CC1)C(=C)C
InChI	1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
InChI_3D	1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1
AuxInfo	1/0/N:3,10,1,7,6,8,4,5,2,9,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s2;d3;s1;s2;s7;s5s6s8;s5;d4;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-2.112,3.1732,0;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.866,-1.5,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;
Duplicates	ChEBI15421_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15421_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15421_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15421_s0.sdf