CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192569_p0 (2534969)

Formula C₂₄H₂₁NO₇

MW 435.43

InChIKey HYDZUEHYSHOBHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.9717

PSA 132.39

MR 119.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.7198

PM7_Total_Energy_ev -5483.34439

PM7_Electronic_Energy_ev -47725.04086

PM7_Dipole_Debye 5.14463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 387.08

PM7_COSMO_Volue_cubic_ang 505.85

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.958420993227991

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[[(4-methoxyphenyl)methylamino]methyl]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)CNCc4ccc(cc4)OC)O)O

Canonical_SMILES COc1ccc(cc1)CNCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C24H21NO7/c1-31-15-5-2-13(3-6-15)11-25-12-16-18(27)9-20(29)23-21(30)10-22(32-24(16)23)14-4-7-17(26)19(28)8-14/h2-10,25-29H,11-12H2,1H3

InChI_3D 1S/C24H21NO7/c1-31-15-5-2-13(3-6-15)11-25-12-16-18(27)9-20(29)23-21(30)10-22(32-24(16)23)14-4-7-17(26)19(28)8-14/h2-10,25-29H,11-12H2,1H3

AuxInfo 1/0/N:22,2,3,1,5,6,4,7,8,19,23,24,11,9,14,12,15,18,16,17,21,20,10,13,25,28,31,29,30,26,32,27/E:(2,3)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;;s2d3;;d10s12;s5d6;s4;s7d15;d8s10;s8d12;;s9d19;s10s19;;s11;s12;s23s24;d21;s13s20;s15;s16;s17;s18;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;s31;/rC:4.3484,2.5014,0;-.8626,5.5132,0;-1.7295,4.0104,0;5.2134,3.0032,0;-1.7333,6.0155,0;-2.6002,4.5127,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;-.8651,4.5132,0;.868,1.5138,0;1.7374,1.0057,0;-2.6065,5.5178,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4731,7.0175,0;.0011,4.0135,0;.8676,2.5138,0;.8673,3.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-3.4727,6.0175,0;3.9156,2.7518,0;-.4293,5.7627,0;-1.7286,3.5104,0;5.2131,3.5032,0;-1.732,6.5155,0;-3.0324,4.2612,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-2.9731,7.0177,0;-3.9731,7.0173,0;-3.4732,7.5175,0;-.2488,3.5804,0;.2509,4.4466,0;.3676,2.5136,0;1.3676,2.514,0;1.3002,3.764,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates CHEMBL5192569_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192569_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192569_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192569_p0.sdf

Formula	C₂₄H₂₁NO₇
MW	435.43
InChIKey	HYDZUEHYSHOBHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.9717
PSA	132.39
MR	119.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.7198
PM7_Total_Energy_ev	-5483.34439
PM7_Electronic_Energy_ev	-47725.04086
PM7_Dipole_Debye	5.14463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	387.08
PM7_COSMO_Volue_cubic_ang	505.85
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.958420993227991
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[[(4-methoxyphenyl)methylamino]methyl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)CNCc4ccc(cc4)OC)O)O
Canonical_SMILES	COc1ccc(cc1)CNCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C24H21NO7/c1-31-15-5-2-13(3-6-15)11-25-12-16-18(27)9-20(29)23-21(30)10-22(32-24(16)23)14-4-7-17(26)19(28)8-14/h2-10,25-29H,11-12H2,1H3
InChI_3D	1S/C24H21NO7/c1-31-15-5-2-13(3-6-15)11-25-12-16-18(27)9-20(29)23-21(30)10-22(32-24(16)23)14-4-7-17(26)19(28)8-14/h2-10,25-29H,11-12H2,1H3
AuxInfo	1/0/N:22,2,3,1,5,6,4,7,8,19,23,24,11,9,14,12,15,18,16,17,21,20,10,13,25,28,31,29,30,26,32,27/E:(2,3)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;;s2d3;;d10s12;s5d6;s4;s7d15;d8s10;s8d12;;s9d19;s10s19;;s11;s12;s23s24;d21;s13s20;s15;s16;s17;s18;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;s31;/rC:4.3484,2.5014,0;-.8626,5.5132,0;-1.7295,4.0104,0;5.2134,3.0032,0;-1.7333,6.0155,0;-2.6002,4.5127,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;-.8651,4.5132,0;.868,1.5138,0;1.7374,1.0057,0;-2.6065,5.5178,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4731,7.0175,0;.0011,4.0135,0;.8676,2.5138,0;.8673,3.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-3.4727,6.0175,0;3.9156,2.7518,0;-.4293,5.7627,0;-1.7286,3.5104,0;5.2131,3.5032,0;-1.732,6.5155,0;-3.0324,4.2612,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-2.9731,7.0177,0;-3.9731,7.0173,0;-3.4732,7.5175,0;-.2488,3.5804,0;.2509,4.4466,0;.3676,2.5136,0;1.3676,2.514,0;1.3002,3.764,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5192569_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192569_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192569_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192569_p0.sdf