CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178307 (94442)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey NKZJSYQCTOOYEV-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.745

PSA 79.15

MR 78.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.72943

PM7_Total_Energy_ev -3629.51599

PM7_Electronic_Energy_ev -24070.27221

PM7_Dipole_Debye 3.10157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 294.76

PM7_COSMO_Volue_cubic_ang 324.5

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.6130960939372154

OPENEYE_Name 4-(7-hydroxy-2~{H}-chromen-3-yl)-2-methoxy-benzene-1,3-diol

SMILES c1cc(cc2c1C=C(CO2)c3ccc(c(c3O)OC)O)O

Canonical_SMILES COc1c(O)ccc(c1O)C1=Cc2c(OC1)cc(cc2)O

InChI 1/C16H14O5/c1-20-16-13(18)5-4-12(15(16)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3

InChI_3D 1S/C16H14O5/c1-20-16-13(18)5-4-12(15(16)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3

AuxInfo 1/0/N:16,1,3,2,4,13,5,15,6,14,9,7,10,8,11,12,18,19,20,21,17/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;s7d13;s14;;s8s15;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s16;s18;s19;s20;/rC:.868,-.4978,0;5.8574,-.3862,0;;6.7243,-.8848,0;.868,1.5138,0;1.736,-.0012,0;4.9893,-.8826,0;1.7374,1.0057,0;0,1.0057,0;6.7231,-1.89,0;4.9881,-1.8878,0;5.8549,-2.3966,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.9871,-3.8955,0;2.6052,1.5109,0;-.8675,1.5031,0;7.59,-2.3885,0;4.12,-2.3842,0;5.8537,-3.3966,0;.8677,-.9978,0;5.858,.1138,0;-.4327,-.2506,0;7.1573,-.6347,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;4.7376,-3.4622,0;5.2366,-4.3289,0;4.5538,-4.145,0;-1.2998,1.2518,0;8.0225,-2.1377,0;3.688,-2.1324,0;

Duplicates ChEBI178307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178307.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	NKZJSYQCTOOYEV-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.745
PSA	79.15
MR	78.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.72943
PM7_Total_Energy_ev	-3629.51599
PM7_Electronic_Energy_ev	-24070.27221
PM7_Dipole_Debye	3.10157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	294.76
PM7_COSMO_Volue_cubic_ang	324.5
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.6130960939372154
OPENEYE_Name	4-(7-hydroxy-2~{H}-chromen-3-yl)-2-methoxy-benzene-1,3-diol
SMILES	c1cc(cc2c1C=C(CO2)c3ccc(c(c3O)OC)O)O
Canonical_SMILES	COc1c(O)ccc(c1O)C1=Cc2c(OC1)cc(cc2)O
InChI	1/C16H14O5/c1-20-16-13(18)5-4-12(15(16)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-16-13(18)5-4-12(15(16)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3
AuxInfo	1/0/N:16,1,3,2,4,13,5,15,6,14,9,7,10,8,11,12,18,19,20,21,17/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;s7d13;s14;;s8s15;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s16;s18;s19;s20;/rC:.868,-.4978,0;5.8574,-.3862,0;;6.7243,-.8848,0;.868,1.5138,0;1.736,-.0012,0;4.9893,-.8826,0;1.7374,1.0057,0;0,1.0057,0;6.7231,-1.89,0;4.9881,-1.8878,0;5.8549,-2.3966,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.9871,-3.8955,0;2.6052,1.5109,0;-.8675,1.5031,0;7.59,-2.3885,0;4.12,-2.3842,0;5.8537,-3.3966,0;.8677,-.9978,0;5.858,.1138,0;-.4327,-.2506,0;7.1573,-.6347,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;4.7376,-3.4622,0;5.2366,-4.3289,0;4.5538,-4.145,0;-1.2998,1.2518,0;8.0225,-2.1377,0;3.688,-2.1324,0;
Duplicates	ChEBI178307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178307.sdf