CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04044_t1 (4342)

Formula C₂₁H₁₂N₂O₈

MW 420.33

InChIKey NAQUAVBNIYTIIS-TXFPQAIYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.632

PSA 158.75

MR 109.913

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.76286

PM7_Total_Energy_ev -5473.96

PM7_Electronic_Energy_ev -42936.36186

PM7_Dipole_Debye 25.76305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.446

PM7_LUMO_Energy_ev 2.863

PM7_COSMO_Area_square_ang 375.41

PM7_COSMO_Volue_cubic_ang 456.72

PM7_Electron_Affinity_ev -2.863

PM7_Ionization_Energy_ev 2.446

PM7_Energy_Gap_ev 5.309

PM7_Global_Hardness_ev 2.6545

PM7_Global_Softness_ev 0.3767187794311546

PM7_Chemical_Potential_ev 0.2085

PM7_Electronigativity_ev -0.2085

PM7_Back_Donation_Energy_ev -0.663625

PM7_Electrophilicity_ev 0.008188406479563006

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

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)/p-2/fC21H12N2O8/h22H/q-2

InChI_3D 1S/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)

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:m/E:m/CRV:23.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-O-OHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;;s4d10;s5;s11d13;d6;d7s10;s9d11;d8s15;s12;s13;s14;s15s19;s16;d23;d19;d20;d21;d23;s20;s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;/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;

Duplicates DB04044_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t1.sdf

Formula	C₂₁H₁₂N₂O₈
MW	420.33
InChIKey	NAQUAVBNIYTIIS-TXFPQAIYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.632
PSA	158.75
MR	109.913
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.76286
PM7_Total_Energy_ev	-5473.96
PM7_Electronic_Energy_ev	-42936.36186
PM7_Dipole_Debye	25.76305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.446
PM7_LUMO_Energy_ev	2.863
PM7_COSMO_Area_square_ang	375.41
PM7_COSMO_Volue_cubic_ang	456.72
PM7_Electron_Affinity_ev	-2.863
PM7_Ionization_Energy_ev	2.446
PM7_Energy_Gap_ev	5.309
PM7_Global_Hardness_ev	2.6545
PM7_Global_Softness_ev	0.3767187794311546
PM7_Chemical_Potential_ev	0.2085
PM7_Electronigativity_ev	-0.2085
PM7_Back_Donation_Energy_ev	-0.663625
PM7_Electrophilicity_ev	0.008188406479563006
OPENEYE_Name	4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalate
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)/p-2/fC21H12N2O8/h22H/q-2
InChI_3D	1S/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)
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:m/E:m/CRV:23.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-O-OHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;;s4d10;s5;s11d13;d6;d7s10;s9d11;d8s15;s12;s13;s14;s15s19;s16;d23;d19;d20;d21;d23;s20;s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;/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;
Duplicates	DB04044_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04044_t1.sdf