CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197430 (2540300)

Formula C₂₁H₁₇NO₁₂

MW 475.36

InChIKey BTAPGQZXANKFJY-IJFWOWLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.9

logP 2.0797

PSA 224.06

MR 113.473

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.426

PM7_Total_Energy_ev -6538.83896

PM7_Electronic_Energy_ev -51972.98399

PM7_Dipole_Debye 2.14281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 419.3

PM7_COSMO_Volue_cubic_ang 489.69

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 3.6494215123533817

OPENEYE_Name (2~{S})-2-[[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenoxy]carbonylamino]pentanedioic acid

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)OC(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)Oc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C21H17NO12/c23-9-6-12(25)16-14(7-9)33-19(18(29)17(16)28)8-1-3-13(11(24)5-8)34-21(32)22-10(20(30)31)2-4-15(26)27/h1,3,5-7,10,23-25,29H,2,4H2,(H,22,32)(H,26,27)(H,30,31)/f/h22,26,30H

InChI_3D 1S/C21H17NO12/c23-9-6-12(25)16-14(7-9)33-19(18(29)17(16)28)8-1-3-13(11(24)5-8)34-21(32)22-10(20(30)31)2-4-15(26)27/h1,3,5-7,10,23-25,29H,2,4H2,(H,22,32)(H,26,27)(H,30,31)/t10-/m0/s1

AuxInfo 1/1/N:1,20,2,19,3,5,4,6,11,21,10,12,9,8,16,7,14,15,13,17,18,22,29,28,30,24,32,23,31,25,33,26,27,34/E:(26,27)(30,31)/F:1,20,2,19,3,5,4,6,11,21,10,12,9,8,16,7,14,15,13,17,18,22,29,28,30,32,24,23,31,33,25,26,27,34/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s19;s17s20;s18s21;d14;d16;d17;d18;s8s13;s10;s11;s12;s15;s16;s17;s9s18;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8031,8.5034,0;8.8093,5.5054,0;6.9464,4.0016,0;7.8052,7.5034,0;7.8073,6.5034,0;7.8093,5.5034,0;7.8114,4.5034,0;2.5998,-1.5032,0;8.6681,9.0051,0;9.3111,4.6404,0;6.0794,4.4998,0;2.6052,1.5109,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9361,9.0016,0;9.3076,6.3725,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;8.3052,7.5044,0;7.3052,7.5023,0;8.3073,6.5044,0;7.3073,6.5023,0;7.3093,5.5023,0;8.2449,4.2543,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;6.9351,9.5016,0;9.8076,6.3735,0;

Duplicates CHEMBL5197430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197430.sdf

Formula	C₂₁H₁₇NO₁₂
MW	475.36
InChIKey	BTAPGQZXANKFJY-IJFWOWLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.9
logP	2.0797
PSA	224.06
MR	113.473
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.426
PM7_Total_Energy_ev	-6538.83896
PM7_Electronic_Energy_ev	-51972.98399
PM7_Dipole_Debye	2.14281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	419.3
PM7_COSMO_Volue_cubic_ang	489.69
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	3.6494215123533817
OPENEYE_Name	(2~{S})-2-[[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenoxy]carbonylamino]pentanedioic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)OC(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)Oc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C21H17NO12/c23-9-6-12(25)16-14(7-9)33-19(18(29)17(16)28)8-1-3-13(11(24)5-8)34-21(32)22-10(20(30)31)2-4-15(26)27/h1,3,5-7,10,23-25,29H,2,4H2,(H,22,32)(H,26,27)(H,30,31)/f/h22,26,30H
InChI_3D	1S/C21H17NO12/c23-9-6-12(25)16-14(7-9)33-19(18(29)17(16)28)8-1-3-13(11(24)5-8)34-21(32)22-10(20(30)31)2-4-15(26)27/h1,3,5-7,10,23-25,29H,2,4H2,(H,22,32)(H,26,27)(H,30,31)/t10-/m0/s1
AuxInfo	1/1/N:1,20,2,19,3,5,4,6,11,21,10,12,9,8,16,7,14,15,13,17,18,22,29,28,30,24,32,23,31,25,33,26,27,34/E:(26,27)(30,31)/F:1,20,2,19,3,5,4,6,11,21,10,12,9,8,16,7,14,15,13,17,18,22,29,28,30,32,24,23,31,33,25,26,27,34/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s19;s17s20;s18s21;d14;d16;d17;d18;s8s13;s10;s11;s12;s15;s16;s17;s9s18;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8031,8.5034,0;8.8093,5.5054,0;6.9464,4.0016,0;7.8052,7.5034,0;7.8073,6.5034,0;7.8093,5.5034,0;7.8114,4.5034,0;2.5998,-1.5032,0;8.6681,9.0051,0;9.3111,4.6404,0;6.0794,4.4998,0;2.6052,1.5109,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9361,9.0016,0;9.3076,6.3725,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;8.3052,7.5044,0;7.3052,7.5023,0;8.3073,6.5044,0;7.3073,6.5023,0;7.3093,5.5023,0;8.2449,4.2543,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;6.9351,9.5016,0;9.8076,6.3735,0;
Duplicates	CHEMBL5197430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197430.sdf