CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48693_s0 (14088)

Formula C₁₅H₂₄O

MW 220.35

InChIKey WFCYPFZTEOKUDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.6976

PSA 20.23

MR 69.9448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86992

PM7_Total_Energy_ev -2461.96009

PM7_Electronic_Energy_ev -18060.6466

PM7_Dipole_Debye 2.23734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev 1.343

PM7_COSMO_Area_square_ang 268.21

PM7_COSMO_Volue_cubic_ang 311.44

PM7_Electron_Affinity_ev -1.343

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 10.408

PM7_Global_Hardness_ev 5.204

PM7_Global_Softness_ev 0.1921598770176787

PM7_Chemical_Potential_ev -3.861

PM7_Electronigativity_ev 3.861

PM7_Back_Donation_Energy_ev -1.301

PM7_Electrophilicity_ev 1.4322944850115296

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

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

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

InChI 1/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3

InChI_3D 1S/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3/t12-,14+/m1/s1

AuxInfo 1/0/N:12,13,14,5,8,1,2,6,7,15,4,10,3,9,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s5;s3s6;s7s8;s4s9;s4;s11;s11;s10;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;.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;-1.1275,3.3488,0;-1.7718,4.1135,0;0,-.5,0;-4.1243,.7979,0;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;-1.5099,3.0266,0;-.7451,3.6709,0;-2.264,4.0257,0;

Duplicates ChEBI48693_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48693_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48693_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48693_s0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	WFCYPFZTEOKUDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.6976
PSA	20.23
MR	69.9448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86992
PM7_Total_Energy_ev	-2461.96009
PM7_Electronic_Energy_ev	-18060.6466
PM7_Dipole_Debye	2.23734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	1.343
PM7_COSMO_Area_square_ang	268.21
PM7_COSMO_Volue_cubic_ang	311.44
PM7_Electron_Affinity_ev	-1.343
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	10.408
PM7_Global_Hardness_ev	5.204
PM7_Global_Softness_ev	0.1921598770176787
PM7_Chemical_Potential_ev	-3.861
PM7_Electronigativity_ev	3.861
PM7_Back_Donation_Energy_ev	-1.301
PM7_Electrophilicity_ev	1.4322944850115296
OPENEYE_Name	[(1~{R})-3-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]methanol
SMILES	C1=C(CC(CC1)CO)C2CC=C(C2(C)C)C
Canonical_SMILES	OC[C@@H]1CCC=C(C1)[C@@H]1CC=C(C1(C)C)C
InChI	1/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3
InChI_3D	1S/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3/t12-,14+/m1/s1
AuxInfo	1/0/N:12,13,14,5,8,1,2,6,7,15,4,10,3,9,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s5;s3s6;s7s8;s4s9;s4;s11;s11;s10;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;.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;-1.1275,3.3488,0;-1.7718,4.1135,0;0,-.5,0;-4.1243,.7979,0;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;-1.5099,3.0266,0;-.7451,3.6709,0;-2.264,4.0257,0;
Duplicates	ChEBI48693_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48693_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48693_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48693_s0.sdf