CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178308 (94443)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey XUHWJLMOAFPKEV-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 -140.5308

PM7_Total_Energy_ev -3629.53674

PM7_Electronic_Energy_ev -23903.79982

PM7_Dipole_Debye 3.05939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 295.29

PM7_COSMO_Volue_cubic_ang 319.81

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.631766674840608

OPENEYE_Name 3-(7-hydroxy-2~{H}-chromen-3-yl)-6-methoxy-benzene-1,2-diol

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

Canonical_SMILES COc1ccc(c(c1O)O)C1=Cc2c(OC1)cc(cc2)O

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

InChI_3D 1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)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;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s16;s18;s19;s20;/rC:.868,-.4978,0;5.2089,-.0095,0;;6.0758,-.508,0;.868,1.5138,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;4.3396,-1.5111,0;5.2064,-2.0199,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.8066,-1.5102,0;2.6052,1.5109,0;-.8675,1.5031,0;3.4715,-2.0075,0;5.2052,-3.0199,0;6.9414,-2.0117,0;.8677,-.9978,0;5.2095,.4905,0;-.4327,-.2506,0;6.5087,-.2579,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;-1.2998,1.2518,0;3.4694,-2.5075,0;5.6379,-3.2704,0;

Duplicates ChEBI178308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178308.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	XUHWJLMOAFPKEV-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	-140.5308
PM7_Total_Energy_ev	-3629.53674
PM7_Electronic_Energy_ev	-23903.79982
PM7_Dipole_Debye	3.05939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	295.29
PM7_COSMO_Volue_cubic_ang	319.81
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.631766674840608
OPENEYE_Name	3-(7-hydroxy-2~{H}-chromen-3-yl)-6-methoxy-benzene-1,2-diol
SMILES	c1cc(cc2c1C=C(CO2)c3ccc(c(c3O)O)OC)O
Canonical_SMILES	COc1ccc(c(c1O)O)C1=Cc2c(OC1)cc(cc2)O
InChI	1/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)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;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s16;s18;s19;s20;/rC:.868,-.4978,0;5.2089,-.0095,0;;6.0758,-.508,0;.868,1.5138,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;4.3396,-1.5111,0;5.2064,-2.0199,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.8066,-1.5102,0;2.6052,1.5109,0;-.8675,1.5031,0;3.4715,-2.0075,0;5.2052,-3.0199,0;6.9414,-2.0117,0;.8677,-.9978,0;5.2095,.4905,0;-.4327,-.2506,0;6.5087,-.2579,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;-1.2998,1.2518,0;3.4694,-2.5075,0;5.6379,-3.2704,0;
Duplicates	ChEBI178308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178308.sdf