CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185111 (99775)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey BSEYWXDBSOCPQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.4826

PSA 59.67

MR 81.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.89954

PM7_Total_Energy_ev -3457.64252

PM7_Electronic_Energy_ev -22904.09713

PM7_Dipole_Debye 6.57151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 301.33

PM7_COSMO_Volue_cubic_ang 322.98

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.0357854246183207

OPENEYE_Name 5-hydroxy-2-(4-methoxyphenyl)-7-methyl-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)C)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)C

InChI 1/C17H14O4/c1-10-7-13(18)17-14(19)9-15(21-16(17)8-10)11-3-5-12(20-2)6-4-11/h3-9,18H,1-2H3

InChI_3D 1S/C17H14O4/c1-10-7-13(18)17-14(19)9-15(21-16(17)8-10)11-3-5-12(20-2)6-4-11/h3-9,18H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,6,5,13,9,7,11,12,15,14,10,8,20,18,21,19/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;s3d4;d6s8;;s7d13;s8s13;s9;;d15;s10s14;s12;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8675,1.5031,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;

Duplicates ChEBI185111

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185111.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	BSEYWXDBSOCPQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.4826
PSA	59.67
MR	81.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.89954
PM7_Total_Energy_ev	-3457.64252
PM7_Electronic_Energy_ev	-22904.09713
PM7_Dipole_Debye	6.57151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	301.33
PM7_COSMO_Volue_cubic_ang	322.98
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.0357854246183207
OPENEYE_Name	5-hydroxy-2-(4-methoxyphenyl)-7-methyl-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)C)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)C
InChI	1/C17H14O4/c1-10-7-13(18)17-14(19)9-15(21-16(17)8-10)11-3-5-12(20-2)6-4-11/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O4/c1-10-7-13(18)17-14(19)9-15(21-16(17)8-10)11-3-5-12(20-2)6-4-11/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,6,5,13,9,7,11,12,15,14,10,8,20,18,21,19/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;s3d4;d6s8;;s7d13;s8s13;s9;;d15;s10s14;s12;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8675,1.5031,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;
Duplicates	ChEBI185111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185111.sdf