CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17269 (6268)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey MJURCEOLOMHLAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 5.0059

PSA 26.3

MR 72.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.6056

PM7_Total_Energy_ev -2757.40148

PM7_Electronic_Energy_ev -19447.58155

PM7_Dipole_Debye 2.01962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev 0.439

PM7_COSMO_Area_square_ang 290.33

PM7_COSMO_Volue_cubic_ang 330

PM7_Electron_Affinity_ev -0.439

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -4.2385

PM7_Electronigativity_ev 4.2385

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 1.9203508551576698

OPENEYE_Name [(~{E})-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate

SMILES C1(=C(C(CCC1)(C)C)CCC(=COC=O)C)C

Canonical_SMILES O=CO/C=C(/CCC1=C(C)CCCC1(C)C)C

InChI 1/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+

AuxInfo 1/0/N:11,10,12,13,7,6,15,14,8,3,4,5,1,2,9,16,17/E:(3,4)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s1;s6;s7;s2s8;s1;s5;s9;s9;s2;s5s14;d4;s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,-.4975,0;-1.735,0,0;-5.8466,-1.381,0;-6.7148,.1178,0;-4.9799,-1.8797,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9784,-2.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2493,-.8772,0;-4.1146,-1.3785,0;-7.5801,-.3835,0;-5.8481,-.381,0;-6.2793,-1.6316,0;-6.7155,.6178,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.4784,-2.8804,0;-4.4784,-2.879,0;-4.9777,-3.3797,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-3.4999,-.4445,0;-2.9986,-1.3098,0;-3.8639,-1.8111,0;-4.3652,-.9458,0;

Duplicates ChEBI17269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17269.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	MJURCEOLOMHLAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	5.0059
PSA	26.3
MR	72.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.6056
PM7_Total_Energy_ev	-2757.40148
PM7_Electronic_Energy_ev	-19447.58155
PM7_Dipole_Debye	2.01962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	0.439
PM7_COSMO_Area_square_ang	290.33
PM7_COSMO_Volue_cubic_ang	330
PM7_Electron_Affinity_ev	-0.439
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-4.2385
PM7_Electronigativity_ev	4.2385
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	1.9203508551576698
OPENEYE_Name	[(~{E})-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate
SMILES	C1(=C(C(CCC1)(C)C)CCC(=COC=O)C)C
Canonical_SMILES	O=CO/C=C(/CCC1=C(C)CCCC1(C)C)C
InChI	1/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+
AuxInfo	1/0/N:11,10,12,13,7,6,15,14,8,3,4,5,1,2,9,16,17/E:(3,4)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s1;s6;s7;s2s8;s1;s5;s9;s9;s2;s5s14;d4;s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,-.4975,0;-1.735,0,0;-5.8466,-1.381,0;-6.7148,.1178,0;-4.9799,-1.8797,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9784,-2.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2493,-.8772,0;-4.1146,-1.3785,0;-7.5801,-.3835,0;-5.8481,-.381,0;-6.2793,-1.6316,0;-6.7155,.6178,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.4784,-2.8804,0;-4.4784,-2.879,0;-4.9777,-3.3797,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-3.4999,-.4445,0;-2.9986,-1.3098,0;-3.8639,-1.8111,0;-4.3652,-.9458,0;
Duplicates	ChEBI17269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17269.sdf