CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34403 (10929)

Formula C₁₈H₁₆O₄

MW 296.32

InChIKey OFVOGSOIXOYRRC-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 4

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 3.21

logP 3.7366

PSA 59.67

MR 86.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.23079

PM7_Total_Energy_ev -3607.31251

PM7_Electronic_Energy_ev -25315.26013

PM7_Dipole_Debye 6.60196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 310.78

PM7_COSMO_Volue_cubic_ang 349.03

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 3.0232753857640615

OPENEYE_Name 4-ethyl-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one

SMILES c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)CC)OC

Canonical_SMILES CCc1c(c2ccc(cc2)OC)c(=O)oc2c1ccc(c2)O

InChI 1/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3

InChI_3D 1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3

AuxInfo 1/0/N:16,17,18,1,2,6,4,5,3,7,8,12,11,14,9,10,13,15,21,19,22,20/E:(4,5)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s13;;;s14s16;d15;s10s15;s12;s11s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:5.8552,-.3824,0;4.9837,-1.8827,0;.868,-.4978,0;6.7244,-.8874,0;5.8529,-2.3876,0;;.868,1.5138,0;4.9893,-.8826,0;1.736,-.0012,0;1.7374,1.0057,0;6.7277,-1.8925,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5971,-2.5032,0;8.4597,-1.8971,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;7.5923,-2.3948,0;5.8558,.1176,0;4.5497,-2.1309,0;.8677,-.9978,0;7.1574,-.6372,0;5.8501,-2.8876,0;-.4327,-.2506,0;.8678,2.0138,0;3.0971,-2.5046,0;2.5957,-3.0032,0;2.0971,-2.5018,0;8.2109,-1.4635,0;8.7085,-2.3308,0;8.8934,-1.6483,0;3.0998,-1.5046,0;2.0999,-1.5018,0;-1.2998,1.2518,0;

Duplicates ChEBI34403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34403.sdf

Formula	C₁₈H₁₆O₄
MW	296.32
InChIKey	OFVOGSOIXOYRRC-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	4
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	3.21
logP	3.7366
PSA	59.67
MR	86.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.23079
PM7_Total_Energy_ev	-3607.31251
PM7_Electronic_Energy_ev	-25315.26013
PM7_Dipole_Debye	6.60196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	310.78
PM7_COSMO_Volue_cubic_ang	349.03
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	3.0232753857640615
OPENEYE_Name	4-ethyl-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one
SMILES	c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)CC)OC
Canonical_SMILES	CCc1c(c2ccc(cc2)OC)c(=O)oc2c1ccc(c2)O
InChI	1/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3
InChI_3D	1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3
AuxInfo	1/0/N:16,17,18,1,2,6,4,5,3,7,8,12,11,14,9,10,13,15,21,19,22,20/E:(4,5)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s13;;;s14s16;d15;s10s15;s12;s11s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:5.8552,-.3824,0;4.9837,-1.8827,0;.868,-.4978,0;6.7244,-.8874,0;5.8529,-2.3876,0;;.868,1.5138,0;4.9893,-.8826,0;1.736,-.0012,0;1.7374,1.0057,0;6.7277,-1.8925,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5971,-2.5032,0;8.4597,-1.8971,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;7.5923,-2.3948,0;5.8558,.1176,0;4.5497,-2.1309,0;.8677,-.9978,0;7.1574,-.6372,0;5.8501,-2.8876,0;-.4327,-.2506,0;.8678,2.0138,0;3.0971,-2.5046,0;2.5957,-3.0032,0;2.0971,-2.5018,0;8.2109,-1.4635,0;8.7085,-2.3308,0;8.8934,-1.6483,0;3.0998,-1.5046,0;2.0999,-1.5018,0;-1.2998,1.2518,0;
Duplicates	ChEBI34403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34403.sdf