CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181864_s0 (97248)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey KQEADOUDJYBGFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.6015

PSA 46.53

MR 71.4898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.51943

PM7_Total_Energy_ev -3025.22129

PM7_Electronic_Energy_ev -21161.21408

PM7_Dipole_Debye 5.21755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 289.17

PM7_COSMO_Volue_cubic_ang 327.68

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 2.5407701930137416

OPENEYE_Name (3~{a}~{S},7~{R},8~{a}~{R})-6-[(3~{S})-3-hydroxybutyl]-7-methyl-3-methylene-4,7,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-2-one

SMILES C1=C(C(CC2C(C1)C(=C)C(=O)O2)C)CCC(C)O

Canonical_SMILES C[C@@H](CCC1=CC[C@@H]2[C@@H](C[C@H]1C)OC(=O)C2=C)O

InChI 1/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3

InChI_3D 1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10+,13+,14-/m1/s1

AuxInfo 1/0/N:11,12,5,14,13,1,6,7,8,15,3,2,9,10,4,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;;s2s7;s3s6;s7s9;s8;;s2;s13;s12s14;d4;s4s10;s15;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;1.4131,-1.1217,0;1.4123,1.1345,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;.4262,2.6584,0;-4,-.0075,0;-1,-.0019,0;-2,-.0037,0;-3,-.0056,0;4.7428,-.0042,0;3.1582,.8139,0;-3.0019,.9944,0;.1231,-1.2959,0;3.1178,-2.1291,0;3.9428,-1.8656,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;1.7483,-.2755,0;2.6039,.2126,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;-3.9991,-.5075,0;-4.0009,.4925,0;-4.5,-.0084,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.9991,-.5037,0;-2.0009,.4963,0;-2.9991,-.5056,0;-3.4353,1.2436,0;

Duplicates ChEBI181864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181864_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	KQEADOUDJYBGFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.6015
PSA	46.53
MR	71.4898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.51943
PM7_Total_Energy_ev	-3025.22129
PM7_Electronic_Energy_ev	-21161.21408
PM7_Dipole_Debye	5.21755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	289.17
PM7_COSMO_Volue_cubic_ang	327.68
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	2.5407701930137416
OPENEYE_Name	(3~{a}~{S},7~{R},8~{a}~{R})-6-[(3~{S})-3-hydroxybutyl]-7-methyl-3-methylene-4,7,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-2-one
SMILES	C1=C(C(CC2C(C1)C(=C)C(=O)O2)C)CCC(C)O
Canonical_SMILES	C[C@@H](CCC1=CC[C@@H]2[C@@H](C[C@H]1C)OC(=O)C2=C)O
InChI	1/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3
InChI_3D	1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10+,13+,14-/m1/s1
AuxInfo	1/0/N:11,12,5,14,13,1,6,7,8,15,3,2,9,10,4,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;;s2s7;s3s6;s7s9;s8;;s2;s13;s12s14;d4;s4s10;s15;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;1.4131,-1.1217,0;1.4123,1.1345,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;.4262,2.6584,0;-4,-.0075,0;-1,-.0019,0;-2,-.0037,0;-3,-.0056,0;4.7428,-.0042,0;3.1582,.8139,0;-3.0019,.9944,0;.1231,-1.2959,0;3.1178,-2.1291,0;3.9428,-1.8656,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;1.7483,-.2755,0;2.6039,.2126,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;-3.9991,-.5075,0;-4.0009,.4925,0;-4.5,-.0084,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.9991,-.5037,0;-2.0009,.4963,0;-2.9991,-.5056,0;-3.4353,1.2436,0;
Duplicates	ChEBI181864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181864_s0.sdf