CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181113_s0 (96795)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey CPHPAWJXZHHPEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.5637

PSA 43.37

MR 68.154

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.22073

PM7_Total_Energy_ev -2971.17121

PM7_Electronic_Energy_ev -21237.99667

PM7_Dipole_Debye 3.19316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 260.11

PM7_COSMO_Volue_cubic_ang 302.58

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 2.6898753553465995

OPENEYE_Name (3~{a}~{S},5~{a}~{R},9~{b}~{R})-5~{a},9-dimethyl-3-methylene-3~{a},4,6,7,8,9~{b}-hexahydrobenzo[g]benzofuran-2,5-dione

SMILES C12=C(CCCC1(C(=O)CC3C2OC(=O)C3=C)C)C

Canonical_SMILES CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(CCC1)C

InChI 1/C15H18O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h10,13H,2,4-7H2,1,3H3

InChI_3D 1S/C15H18O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15-/m0/s1

AuxInfo 1/0/N:14,6,15,9,7,10,8,2,3,12,5,1,11,4,13,17,16,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;s2;s5;s7;s9;s1;s3s8s11;s1s5s10;s2;s13;d4;d5;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:1.7358,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;5.2015,1.4663,0;0,1.0056,0;3.4748,.0022,0;;.8679,-.4978,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;.8679,2.5134,0;.8716,.5009,0;4.3198,3.4643,0;2.6037,-1.4989,0;2.814,2.4976,0;5.5372,1.8368,0;5.3544,.9903,0;-.4922,.9178,0;-.1728,1.4748,0;3.9671,.0895,0;3.6457,-.4677,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.1963,1.8057,0;3.0394,.7557,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;

Duplicates ChEBI181113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181113_s0.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	CPHPAWJXZHHPEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.5637
PSA	43.37
MR	68.154
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.22073
PM7_Total_Energy_ev	-2971.17121
PM7_Electronic_Energy_ev	-21237.99667
PM7_Dipole_Debye	3.19316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	260.11
PM7_COSMO_Volue_cubic_ang	302.58
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	2.6898753553465995
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},9~{b}~{R})-5~{a},9-dimethyl-3-methylene-3~{a},4,6,7,8,9~{b}-hexahydrobenzo[g]benzofuran-2,5-dione
SMILES	C12=C(CCCC1(C(=O)CC3C2OC(=O)C3=C)C)C
Canonical_SMILES	CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(CCC1)C
InChI	1/C15H18O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h10,13H,2,4-7H2,1,3H3
InChI_3D	1S/C15H18O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15-/m0/s1
AuxInfo	1/0/N:14,6,15,9,7,10,8,2,3,12,5,1,11,4,13,17,16,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;s2;s5;s7;s9;s1;s3s8s11;s1s5s10;s2;s13;d4;d5;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:1.7358,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;5.2015,1.4663,0;0,1.0056,0;3.4748,.0022,0;;.8679,-.4978,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;.8679,2.5134,0;.8716,.5009,0;4.3198,3.4643,0;2.6037,-1.4989,0;2.814,2.4976,0;5.5372,1.8368,0;5.3544,.9903,0;-.4922,.9178,0;-.1728,1.4748,0;3.9671,.0895,0;3.6457,-.4677,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.1963,1.8057,0;3.0394,.7557,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;
Duplicates	ChEBI181113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181113_s0.sdf