CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4324 (1697)

Formula C₁₉H₁₂O₇

MW 352.3

InChIKey JRHMMVBOTXEHGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.4059

PSA 99.11

MR 93.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.74332

PM7_Total_Energy_ev -4560.3601

PM7_Electronic_Energy_ev -31679.13058

PM7_Dipole_Debye 4.37856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 341.9

PM7_COSMO_Volue_cubic_ang 376.72

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.570874673629243

OPENEYE_Name 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)Oc3cc4cc(c(cc4oc3=O)O)OC

Canonical_SMILES COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O

InChI 1/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

InChI_3D 1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

AuxInfo 1/0/N:19,1,13,2,15,3,14,4,5,6,7,10,12,8,9,11,16,17,18,24,20,21,26,25,22,23/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4d6;d5s7;s2d4;s3;s5d11;s6;s7;d13;d14;s15;s16;;d17;d18;s8s17;s9s18;s12;s10s16;s11s19;s1;s2;s3;s4;s5;s13;s14;s15;s19;s19;s19;s24;/rC:.868,-.4978,0;;.8586,5.2652,0;.868,1.5138,0;-.8838,6.2705,0;1.736,-.0012,0;-.0053,4.7615,0;1.7374,1.0057,0;-.8781,5.2635,0;0,1.0057,0;.8612,6.2658,0;-.0099,6.7684,0;2.6026,-.5032,0;-.0035,3.76,0;3.4761,-.0036,0;-.8728,3.2531,0;3.4774,1.0034,0;-1.7457,3.7552,0;2.5932,6.2639,0;4.3446,1.5014,0;-2.6104,3.2529,0;2.6052,1.5109,0;-1.7494,4.7643,0;-.0073,7.7684,0;-.8675,1.5031,0;1.7278,6.7649,0;.8677,-.9978,0;-.4327,-.2506,0;1.2919,5.0156,0;.8678,2.0138,0;-1.3168,6.5205,0;2.6012,-1.0032,0;.4303,3.5114,0;3.9084,-.2548,0;2.3428,5.8312,0;2.8437,6.6966,0;3.026,6.0134,0;.4264,8.0173,0;

Duplicates ChEBI4324

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4324.sdf

Formula	C₁₉H₁₂O₇
MW	352.3
InChIKey	JRHMMVBOTXEHGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.4059
PSA	99.11
MR	93.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.74332
PM7_Total_Energy_ev	-4560.3601
PM7_Electronic_Energy_ev	-31679.13058
PM7_Dipole_Debye	4.37856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	341.9
PM7_COSMO_Volue_cubic_ang	376.72
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.570874673629243
OPENEYE_Name	7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)Oc3cc4cc(c(cc4oc3=O)O)OC
Canonical_SMILES	COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O
InChI	1/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
InChI_3D	1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
AuxInfo	1/0/N:19,1,13,2,15,3,14,4,5,6,7,10,12,8,9,11,16,17,18,24,20,21,26,25,22,23/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4d6;d5s7;s2d4;s3;s5d11;s6;s7;d13;d14;s15;s16;;d17;d18;s8s17;s9s18;s12;s10s16;s11s19;s1;s2;s3;s4;s5;s13;s14;s15;s19;s19;s19;s24;/rC:.868,-.4978,0;;.8586,5.2652,0;.868,1.5138,0;-.8838,6.2705,0;1.736,-.0012,0;-.0053,4.7615,0;1.7374,1.0057,0;-.8781,5.2635,0;0,1.0057,0;.8612,6.2658,0;-.0099,6.7684,0;2.6026,-.5032,0;-.0035,3.76,0;3.4761,-.0036,0;-.8728,3.2531,0;3.4774,1.0034,0;-1.7457,3.7552,0;2.5932,6.2639,0;4.3446,1.5014,0;-2.6104,3.2529,0;2.6052,1.5109,0;-1.7494,4.7643,0;-.0073,7.7684,0;-.8675,1.5031,0;1.7278,6.7649,0;.8677,-.9978,0;-.4327,-.2506,0;1.2919,5.0156,0;.8678,2.0138,0;-1.3168,6.5205,0;2.6012,-1.0032,0;.4303,3.5114,0;3.9084,-.2548,0;2.3428,5.8312,0;2.8437,6.6966,0;3.026,6.0134,0;.4264,8.0173,0;
Duplicates	ChEBI4324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4324.sdf