CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48689_s0 (14086)

Formula C₁₅H₂₂O

MW 218.34

InChIKey UHFUWRDULSRXQB-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 -38.38411

PM7_Total_Energy_ev -2434.61791

PM7_Electronic_Energy_ev -17757.6699

PM7_Dipole_Debye 2.35181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev 0.739

PM7_COSMO_Area_square_ang 254.04

PM7_COSMO_Volue_cubic_ang 302.99

PM7_Electron_Affinity_ev -0.739

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 1.7760113844277292

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

SMILES C1=C(CC(CC1)C=O)C2CC=C(C2(C)C)C

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

InChI 1/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3

InChI_3D 1S/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3/t12-,14+/m1/s1

AuxInfo 1/0/N:13,14,15,6,9,1,2,7,8,5,4,11,3,10,12,16/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s6;s3s7;s5s8s9;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:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;-1.1275,3.3488,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-.7873,4.2891,0;0,-.5,0;-4.1243,.7979,0;-1.6197,3.261,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;

Duplicates ChEBI48689_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48689_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48689_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48689_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	UHFUWRDULSRXQB-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	-38.38411
PM7_Total_Energy_ev	-2434.61791
PM7_Electronic_Energy_ev	-17757.6699
PM7_Dipole_Debye	2.35181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	0.739
PM7_COSMO_Area_square_ang	254.04
PM7_COSMO_Volue_cubic_ang	302.99
PM7_Electron_Affinity_ev	-0.739
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	1.7760113844277292
OPENEYE_Name	(1~{R})-3-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-ene-1-carbaldehyde
SMILES	C1=C(CC(CC1)C=O)C2CC=C(C2(C)C)C
Canonical_SMILES	O=C[C@@H]1CCC=C(C1)[C@@H]1CC=C(C1(C)C)C
InChI	1/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3
InChI_3D	1S/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3/t12-,14+/m1/s1
AuxInfo	1/0/N:13,14,15,6,9,1,2,7,8,5,4,11,3,10,12,16/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s6;s3s7;s5s8s9;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:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;-1.1275,3.3488,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-.7873,4.2891,0;0,-.5,0;-4.1243,.7979,0;-1.6197,3.261,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;
Duplicates	ChEBI48689_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48689_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48689_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48689_s0.sdf