CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181583_s0_t1 (97086)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey DBTJPIHCSQSGLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.6785

PSA 60.44

MR 68.828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.80212

PM7_Total_Energy_ev -3266.31409

PM7_Electronic_Energy_ev -23746.83831

PM7_Dipole_Debye 7.44908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 258.6

PM7_COSMO_Volue_cubic_ang 313.4

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.872726596203624

OPENEYE_Name (3~{a}~{S},4~{a}~{R},5~{S},8~{a}~{R},9~{a}~{S})-5,8~{a}-dimethyl-3-methylene-4,4~{a},5,6,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2,7,8-trione

SMILES C1C(C2CC3C(=C)C(=O)OC3CC2(C(=O)C1=O)C)C

Canonical_SMILES C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1[C@@H](C)CC(=O)C(=O)[C@@]1(C2)C

InChI 1/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h7,9-10,12H,2,4-6H2,1,3H3

InChI_3D 1S/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9-,10+,12-,15+/m0/s1

AuxInfo 1/0/N:14,6,15,1,7,8,2,3,10,9,4,12,11,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;d3;;;s2s7;s3s7;s4;s8s10;s8s9s11;s2;s13;d4;d5;s5s12;d11;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;.8671,-.5065,0;4.4389,-.3208,0;.0051,1.0096,0;5.0282,.4889,0;4.7472,-1.2721,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;3.4876,.9907,0;1.7499,1.0008,0;1.5066,-1.2753,0;1.7569,2.7508,0;-.8596,1.5119,0;6.0282,.4882,0;4.4402,1.2993,0;.8808,2.5129,0;-.1734,-.469,0;-.492,.0893,0;.5439,-.888,0;4.4123,-1.6434,0;5.2362,-1.3764,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;1.3122,.2473,0;3.0548,.2411,0;3.542,1.4877,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.2569,2.7528,0;2.2569,2.7488,0;1.7589,3.2508,0;

Duplicates ChEBI181583_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t1.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	DBTJPIHCSQSGLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.6785
PSA	60.44
MR	68.828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.80212
PM7_Total_Energy_ev	-3266.31409
PM7_Electronic_Energy_ev	-23746.83831
PM7_Dipole_Debye	7.44908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	258.6
PM7_COSMO_Volue_cubic_ang	313.4
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.872726596203624
OPENEYE_Name	(3~{a}~{S},4~{a}~{R},5~{S},8~{a}~{R},9~{a}~{S})-5,8~{a}-dimethyl-3-methylene-4,4~{a},5,6,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2,7,8-trione
SMILES	C1C(C2CC3C(=C)C(=O)OC3CC2(C(=O)C1=O)C)C
Canonical_SMILES	C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1[C@@H](C)CC(=O)C(=O)[C@@]1(C2)C
InChI	1/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h7,9-10,12H,2,4-6H2,1,3H3
InChI_3D	1S/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9-,10+,12-,15+/m0/s1
AuxInfo	1/0/N:14,6,15,1,7,8,2,3,10,9,4,12,11,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;d3;;;s2s7;s3s7;s4;s8s10;s8s9s11;s2;s13;d4;d5;s5s12;d11;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;.8671,-.5065,0;4.4389,-.3208,0;.0051,1.0096,0;5.0282,.4889,0;4.7472,-1.2721,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;3.4876,.9907,0;1.7499,1.0008,0;1.5066,-1.2753,0;1.7569,2.7508,0;-.8596,1.5119,0;6.0282,.4882,0;4.4402,1.2993,0;.8808,2.5129,0;-.1734,-.469,0;-.492,.0893,0;.5439,-.888,0;4.4123,-1.6434,0;5.2362,-1.3764,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;1.3122,.2473,0;3.0548,.2411,0;3.542,1.4877,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.2569,2.7528,0;2.2569,2.7488,0;1.7589,3.2508,0;
Duplicates	ChEBI181583_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t1.sdf