CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4327_t1 (1700)

Formula C₁₈H₁₆O₄

MW 296.32

InChIKey XWPJBEGCILWVEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 2.21

logP 2.9859

PSA 64.35

MR 82.7715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.57448

PM7_Total_Energy_ev -3607.16217

PM7_Electronic_Energy_ev -26036.14966

PM7_Dipole_Debye 7.53689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 303.9

PM7_COSMO_Volue_cubic_ang 350.56

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 3.353847168960072

OPENEYE_Name (6~{R})-6,8,8-trimethyl-2-phenyl-chromene-4,5,7-trione

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)C(C(=O)C(C3=O)C)(C)C

Canonical_SMILES C[C@H]1C(=O)c2c(=O)cc(oc2C(C1=O)(C)C)c1ccccc1

InChI 1/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-10H,1-3H3

InChI_3D 1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-10H,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,7,10,6,13,8,9,11,14,12,15,19,22,20,21/E:(2,3)(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;;s9s10;d9;s7s9;s10;s12s14;s10;s15;s15;d13;d14;s8s12;d11;s1;s2;s3;s4;s5;s7;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;3.4761,-.0036,0;3.4774,1.0034,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;-.3402,-.9404,0;-.2599,2.8519,0;1.9949,2.8527,0;2.5998,-1.5032,0;-.8675,1.5031,0;2.6052,1.5109,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;-.4925,.0863,0;.13,-1.1105,0;-.8104,-.7702,0;-.5103,-1.4105,0;-.6422,2.5296,0;.1224,3.1741,0;-.5821,3.2342,0;1.6124,3.1746,0;2.3775,2.5307,0;2.3169,3.2352,0;

Duplicates ChEBI4327_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t1.sdf

Formula	C₁₈H₁₆O₄
MW	296.32
InChIKey	XWPJBEGCILWVEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	2.21
logP	2.9859
PSA	64.35
MR	82.7715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.57448
PM7_Total_Energy_ev	-3607.16217
PM7_Electronic_Energy_ev	-26036.14966
PM7_Dipole_Debye	7.53689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	303.9
PM7_COSMO_Volue_cubic_ang	350.56
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	3.353847168960072
OPENEYE_Name	(6~{R})-6,8,8-trimethyl-2-phenyl-chromene-4,5,7-trione
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)C(C(=O)C(C3=O)C)(C)C
Canonical_SMILES	C[C@H]1C(=O)c2c(=O)cc(oc2C(C1=O)(C)C)c1ccccc1
InChI	1/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-10H,1-3H3
InChI_3D	1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-10H,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,7,10,6,13,8,9,11,14,12,15,19,22,20,21/E:(2,3)(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;;s9s10;d9;s7s9;s10;s12s14;s10;s15;s15;d13;d14;s8s12;d11;s1;s2;s3;s4;s5;s7;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;3.4761,-.0036,0;3.4774,1.0034,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;-.3402,-.9404,0;-.2599,2.8519,0;1.9949,2.8527,0;2.5998,-1.5032,0;-.8675,1.5031,0;2.6052,1.5109,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;-.4925,.0863,0;.13,-1.1105,0;-.8104,-.7702,0;-.5103,-1.4105,0;-.6422,2.5296,0;.1224,3.1741,0;-.5821,3.2342,0;1.6124,3.1746,0;2.3775,2.5307,0;2.3169,3.2352,0;
Duplicates	ChEBI4327_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t1.sdf