CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48688_s0 (14085)

Formula C₁₅H₂₂O

MW 218.34

InChIKey HPLBAXHYNYHWIT-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 2

Unbranched_Chain 2

Chiral_Centers 2

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 2.24

logP 3.9042

PSA 17.07

MR 68.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.63381

PM7_Total_Energy_ev -2434.65556

PM7_Electronic_Energy_ev -17323.47211

PM7_Dipole_Debye 2.51687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 261.75

PM7_COSMO_Volue_cubic_ang 305.06

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 9.883

PM7_Global_Hardness_ev 4.9415

PM7_Global_Softness_ev 0.20236770211474248

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.235375

PM7_Electrophilicity_ev 1.8922695790751796

OPENEYE_Name (1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-ene-1-carbaldehyde

SMILES C1=C(CCC(C1)C=O)C2CC=C(C2(C)C)C

Canonical_SMILES O=C[C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C

InChI 1/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3

InChI_3D 1S/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3/t12-,14+/m1/s1

AuxInfo 1/0/N:13,14,15,2,6,9,1,8,7,5,4,11,3,10,12,16/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s8;s3s7;s5s6s9;s4s10;s4;s12;s12;d5;s1;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-1.1275,3.3488,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;1.8701,-1.439,0;.9197,-3.5765,0;-.7873,4.2891,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.6197,3.261,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;

Duplicates ChEBI48688_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48688_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48688_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48688_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	HPLBAXHYNYHWIT-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	2
Unbranched_Chain	2
Chiral_Centers	2
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	2.24
logP	3.9042
PSA	17.07
MR	68.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.63381
PM7_Total_Energy_ev	-2434.65556
PM7_Electronic_Energy_ev	-17323.47211
PM7_Dipole_Debye	2.51687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	261.75
PM7_COSMO_Volue_cubic_ang	305.06
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	9.883
PM7_Global_Hardness_ev	4.9415
PM7_Global_Softness_ev	0.20236770211474248
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.235375
PM7_Electrophilicity_ev	1.8922695790751796
OPENEYE_Name	(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-ene-1-carbaldehyde
SMILES	C1=C(CCC(C1)C=O)C2CC=C(C2(C)C)C
Canonical_SMILES	O=C[C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C
InChI	1/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3
InChI_3D	1S/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3/t12-,14+/m1/s1
AuxInfo	1/0/N:13,14,15,2,6,9,1,8,7,5,4,11,3,10,12,16/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s8;s3s7;s5s6s9;s4s10;s4;s12;s12;d5;s1;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-1.1275,3.3488,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;1.8701,-1.439,0;.9197,-3.5765,0;-.7873,4.2891,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.6197,3.261,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;
Duplicates	ChEBI48688_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48688_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48688_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48688_s0.sdf