CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04044_t0 (4341)

Formula C₂₁H₁₄N₂O₈

MW 422.35

InChIKey NAQUAVBNIYTIIS-IXJBZHNNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 4.5234

PSA 162.59

MR 108.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.22904

PM7_Total_Energy_ev -5499.77076

PM7_Electronic_Energy_ev -42559.5156

PM7_Dipole_Debye 5.155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 397.47

PM7_COSMO_Volue_cubic_ang 453.2

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 3.9440867320598865

OPENEYE_Name 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

SMILES c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O

Canonical_SMILES O=C(c1cccc(c1)[N](=O)O)Nc1ccccc1Oc1ccc(c(c1)C(=O)O)C(=O)O

InChI 1/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)/f/h22,25,27H

InChI_3D 1S/C21H15N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)(H,29,30)

AuxInfo 1/1/N:1,2,3,4,7,6,8,9,5,10,11,12,16,17,13,14,15,18,19,20,21,22,23,25,26,29,27,30,24,28,31/E:(25,26)(27,28)(29,30)/F:1,2,3,4,7,6,8,9,5,10,11,12,16,17,13,14,15,18,19,20,21,22,23,25,29,26,30,27,24,28,31/E:(29,30)/CRV:23.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;;s4d10;s5;s11d13;d6;d7s10;s9d11;d8s15;s12;s13;s14;s15s19;s16;s23;d19;d20;d21;d23;s20;s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s29;s30;/rC:;-.8675,.4975,0;5.202,1.9874,0;4.3323,1.4937,0;-3.2595,3.8906,0;.8675,.4975,0;5.2064,2.9926,0;-.8675,1.5027,0;-2.389,3.388,0;3.4715,3.0002,0;-1.5215,4.8905,0;3.467,1.995,0;-3.2566,4.8906,0;-2.392,5.3931,0;.8675,1.5027,0;4.3412,3.5041,0;-1.5155,3.8854,0;0,2.0104,0;2.5995,1.4976,0;-4.1226,5.3906,0;-2.3935,6.3931,0;1.735,2.0001,0;4.3456,4.5041,0;5.2138,5.0003,0;2.5966,.4976,0;-4.9887,4.8906,0;-3.2602,6.8919,0;3.4818,5.0079,0;-4.1226,6.3906,0;-1.5282,6.8944,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.6336,1.7349,0;4.3301,.9937,0;-3.6929,3.6412,0;1.3001,.2469,0;5.6413,3.2394,0;-1.3012,1.7514,0;-2.3905,2.888,0;3.0388,3.2509,0;-1.0892,5.1418,0;1.7365,2.5001,0;-4.5556,6.6406,0;-1.5289,7.3944,0;

Duplicates DB04044_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t0.sdf

Formula	C₂₁H₁₄N₂O₈
MW	422.35
InChIKey	NAQUAVBNIYTIIS-IXJBZHNNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	4.5234
PSA	162.59
MR	108.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.22904
PM7_Total_Energy_ev	-5499.77076
PM7_Electronic_Energy_ev	-42559.5156
PM7_Dipole_Debye	5.155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	397.47
PM7_COSMO_Volue_cubic_ang	453.2
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	3.9440867320598865
OPENEYE_Name	4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILES	c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O
Canonical_SMILES	O=C(c1cccc(c1)[N](=O)O)Nc1ccccc1Oc1ccc(c(c1)C(=O)O)C(=O)O
InChI	1/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)/f/h22,25,27H
InChI_3D	1S/C21H15N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)(H,29,30)
AuxInfo	1/1/N:1,2,3,4,7,6,8,9,5,10,11,12,16,17,13,14,15,18,19,20,21,22,23,25,26,29,27,30,24,28,31/E:(25,26)(27,28)(29,30)/F:1,2,3,4,7,6,8,9,5,10,11,12,16,17,13,14,15,18,19,20,21,22,23,25,29,26,30,27,24,28,31/E:(29,30)/CRV:23.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;;s4d10;s5;s11d13;d6;d7s10;s9d11;d8s15;s12;s13;s14;s15s19;s16;s23;d19;d20;d21;d23;s20;s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s29;s30;/rC:;-.8675,.4975,0;5.202,1.9874,0;4.3323,1.4937,0;-3.2595,3.8906,0;.8675,.4975,0;5.2064,2.9926,0;-.8675,1.5027,0;-2.389,3.388,0;3.4715,3.0002,0;-1.5215,4.8905,0;3.467,1.995,0;-3.2566,4.8906,0;-2.392,5.3931,0;.8675,1.5027,0;4.3412,3.5041,0;-1.5155,3.8854,0;0,2.0104,0;2.5995,1.4976,0;-4.1226,5.3906,0;-2.3935,6.3931,0;1.735,2.0001,0;4.3456,4.5041,0;5.2138,5.0003,0;2.5966,.4976,0;-4.9887,4.8906,0;-3.2602,6.8919,0;3.4818,5.0079,0;-4.1226,6.3906,0;-1.5282,6.8944,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.6336,1.7349,0;4.3301,.9937,0;-3.6929,3.6412,0;1.3001,.2469,0;5.6413,3.2394,0;-1.3012,1.7514,0;-2.3905,2.888,0;3.0388,3.2509,0;-1.0892,5.1418,0;1.7365,2.5001,0;-4.5556,6.6406,0;-1.5289,7.3944,0;
Duplicates	DB04044_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t0.sdf