CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48692_s0 (14087)

Formula C₁₅H₂₄O

MW 220.35

InChIKey XQIOPWXEFQXMSF-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 -54.38532

PM7_Total_Energy_ev -2461.98805

PM7_Electronic_Energy_ev -17878.44339

PM7_Dipole_Debye 2.56492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev 1.295

PM7_COSMO_Area_square_ang 267.9

PM7_COSMO_Volue_cubic_ang 311.42

PM7_Electron_Affinity_ev -1.295

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 10.351

PM7_Global_Hardness_ev 5.1755

PM7_Global_Softness_ev 0.19321804656554922

PM7_Chemical_Potential_ev -3.8805

PM7_Electronigativity_ev 3.8805

PM7_Back_Donation_Energy_ev -1.293875

PM7_Electrophilicity_ev 1.454765747270795

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

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

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

InChI 1/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3

InChI_3D 1S/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3/t12-,14+/m1/s1

AuxInfo 1/0/N:12,13,14,2,5,8,1,7,6,15,4,10,3,9,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;s3s6;s5s8;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:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-.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;-1.1275,3.3488,0;-1.7718,4.1135,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-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;-1.5099,3.0266,0;-.7451,3.6709,0;-2.264,4.0257,0;

Duplicates ChEBI48692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48692_s0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	XQIOPWXEFQXMSF-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	-54.38532
PM7_Total_Energy_ev	-2461.98805
PM7_Electronic_Energy_ev	-17878.44339
PM7_Dipole_Debye	2.56492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	1.295
PM7_COSMO_Area_square_ang	267.9
PM7_COSMO_Volue_cubic_ang	311.42
PM7_Electron_Affinity_ev	-1.295
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	10.351
PM7_Global_Hardness_ev	5.1755
PM7_Global_Softness_ev	0.19321804656554922
PM7_Chemical_Potential_ev	-3.8805
PM7_Electronigativity_ev	3.8805
PM7_Back_Donation_Energy_ev	-1.293875
PM7_Electrophilicity_ev	1.454765747270795
OPENEYE_Name	[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]methanol
SMILES	C1=C(CCC(C1)CO)C2CC=C(C2(C)C)C
Canonical_SMILES	OC[C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C
InChI	1/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3
InChI_3D	1S/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3/t12-,14+/m1/s1
AuxInfo	1/0/N:12,13,14,2,5,8,1,7,6,15,4,10,3,9,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;s3s6;s5s8;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:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-.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;-1.1275,3.3488,0;-1.7718,4.1135,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-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;-1.5099,3.0266,0;-.7451,3.6709,0;-2.264,4.0257,0;
Duplicates	ChEBI48692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48692_s0.sdf