CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191484_s0 (105281)

Formula C₁₃H₂₂O

MW 194.32

InChIKey PWDOJWCZWKWKSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

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 2.95

logP 3.3059

PSA 20.23

MR 62.4448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.17396

PM7_Total_Energy_ev -2189.37939

PM7_Electronic_Energy_ev -14886.26812

PM7_Dipole_Debye 1.93864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.892

PM7_COSMO_Area_square_ang 251.72

PM7_COSMO_Volue_cubic_ang 286.09

PM7_Electron_Affinity_ev -0.892

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 1.7076614350887633

OPENEYE_Name (~{E},2~{R})-4-[(1~{S})-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ol

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

Canonical_SMILES C[C@H](/C=C/[C@@H]1C(=CCCC1(C)C)C)O

InChI 1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3

InChI_3D 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+/t11-,12-/m1/s1

AuxInfo 1/0/N:9,12,10,11,5,1,4,3,6,2,13,7,8,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;s2s3;s6s7;s2;s8;s8;;s4s12;s13;s1;s3;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;-.8675,.4975,0;-2.5903,1.1954,0;-3.2346,1.9602,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;-5.2035,1.609,0;-4.2191,1.7846,0;-4.3947,2.7691,0;0,-.5,0;-2.7604,.7252,0;-3.0645,2.4304,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;-4.1313,1.2924,0;-4.0123,3.0912,0;

Duplicates ChEBI191484_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191484_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191484_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191484_s0.sdf

Formula	C₁₃H₂₂O
MW	194.32
InChIKey	PWDOJWCZWKWKSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
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	2.95
logP	3.3059
PSA	20.23
MR	62.4448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.17396
PM7_Total_Energy_ev	-2189.37939
PM7_Electronic_Energy_ev	-14886.26812
PM7_Dipole_Debye	1.93864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.892
PM7_COSMO_Area_square_ang	251.72
PM7_COSMO_Volue_cubic_ang	286.09
PM7_Electron_Affinity_ev	-0.892
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	1.7076614350887633
OPENEYE_Name	(~{E},2~{R})-4-[(1~{S})-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ol
SMILES	C1=C(C(C(CC1)(C)C)C=CC(C)O)C
Canonical_SMILES	C[C@H](/C=C/[C@@H]1C(=CCCC1(C)C)C)O
InChI	1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3
InChI_3D	1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+/t11-,12-/m1/s1
AuxInfo	1/0/N:9,12,10,11,5,1,4,3,6,2,13,7,8,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;s2s3;s6s7;s2;s8;s8;;s4s12;s13;s1;s3;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;-.8675,.4975,0;-2.5903,1.1954,0;-3.2346,1.9602,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;-5.2035,1.609,0;-4.2191,1.7846,0;-4.3947,2.7691,0;0,-.5,0;-2.7604,.7252,0;-3.0645,2.4304,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;-4.1313,1.2924,0;-4.0123,3.0912,0;
Duplicates	ChEBI191484_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191484_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191484_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191484_s0.sdf