CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05686_t0 (5540)

Formula C₁₉H₁₄N₄O₆

MW 394.34

InChIKey YOQPCWIXYUNEET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 4.6809

PSA 164.17

MR 106.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.10862

PM7_Total_Energy_ev -5031.91544

PM7_Electronic_Energy_ev -37715.77905

PM7_Dipole_Debye 8.54069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 380.61

PM7_COSMO_Volue_cubic_ang 430.61

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 4.042904096318849

OPENEYE_Name 4-[~{N}-(2,4-dinitroanilino)-~{C}-(4-hydroxyphenyl)carbonimidoyl]phenol

SMILES c1cc(ccc1C(=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)C(=NNc1ccc(cc1[N](=O)O)[N](=O)O)c1ccc(cc1)O

InChI 1/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H

InChI_3D 1S/C19H16N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H,(H,26,27)(H,28,29)

AuxInfo 1/0/N:1,2,3,4,6,7,8,9,10,5,11,12,13,15,17,18,14,16,19,21,20,22,23,28,29,24,26,25,27/E:(1,2,3,4)(6,7,8,9)(12,13)(15,16)(24,25)(26,27)(28,29)/CRV:22.5,23.5/rA:43nCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHH/rB:;;;;d5;d1;s2;d3;s4;;s1d2;s3d4;s5;s6d11;s11d14;s7d8;s9d10;s12s13;d19;s14s20;s15;s16;s22;s23;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;2.3801,-1.3725,0;1.5126,-2.875,0;-2.6011,-2.4948,0;-3.4672,-2.9948,0;-.8675,1.5027,0;.8675,1.5027,0;3.2507,-1.8751,0;2.3832,-3.3776,0;-2.604,-4.5,0;;1.5155,-1.875,0;-1.7321,-3,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,2.0104,0;3.2566,-2.8802,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-4.3412,-4.491,0;-.8645,-4.5077,0;-4.3456,-5.491,0;.003,-4.0103,0;-5.2051,-3.9872,0;-.8675,-5.5077,0;0,3.0104,0;4.1226,-3.3802,0;-1.3001,.2469,0;1.3001,.2469,0;2.3794,-.8725,0;1.0793,-3.1244,0;-2.6003,-1.9948,0;-3.8994,-2.7435,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-1.6238,0;2.3817,-3.8776,0;-2.6069,-5,0;-.433,-2.75,0;-.433,3.2604,0;4.5556,-3.1302,0;

Duplicates DB05686_t0;DB05686_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05686_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05686_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05686_t0.sdf

Formula	C₁₉H₁₄N₄O₆
MW	394.34
InChIKey	YOQPCWIXYUNEET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	4.6809
PSA	164.17
MR	106.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.10862
PM7_Total_Energy_ev	-5031.91544
PM7_Electronic_Energy_ev	-37715.77905
PM7_Dipole_Debye	8.54069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	380.61
PM7_COSMO_Volue_cubic_ang	430.61
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	4.042904096318849
OPENEYE_Name	4-[~{N}-(2,4-dinitroanilino)-~{C}-(4-hydroxyphenyl)carbonimidoyl]phenol
SMILES	c1cc(ccc1C(=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=NNc1ccc(cc1[N](=O)O)[N](=O)O)c1ccc(cc1)O
InChI	1/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H
InChI_3D	1S/C19H16N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H,(H,26,27)(H,28,29)
AuxInfo	1/0/N:1,2,3,4,6,7,8,9,10,5,11,12,13,15,17,18,14,16,19,21,20,22,23,28,29,24,26,25,27/E:(1,2,3,4)(6,7,8,9)(12,13)(15,16)(24,25)(26,27)(28,29)/CRV:22.5,23.5/rA:43nCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHH/rB:;;;;d5;d1;s2;d3;s4;;s1d2;s3d4;s5;s6d11;s11d14;s7d8;s9d10;s12s13;d19;s14s20;s15;s16;s22;s23;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;2.3801,-1.3725,0;1.5126,-2.875,0;-2.6011,-2.4948,0;-3.4672,-2.9948,0;-.8675,1.5027,0;.8675,1.5027,0;3.2507,-1.8751,0;2.3832,-3.3776,0;-2.604,-4.5,0;;1.5155,-1.875,0;-1.7321,-3,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,2.0104,0;3.2566,-2.8802,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-4.3412,-4.491,0;-.8645,-4.5077,0;-4.3456,-5.491,0;.003,-4.0103,0;-5.2051,-3.9872,0;-.8675,-5.5077,0;0,3.0104,0;4.1226,-3.3802,0;-1.3001,.2469,0;1.3001,.2469,0;2.3794,-.8725,0;1.0793,-3.1244,0;-2.6003,-1.9948,0;-3.8994,-2.7435,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-1.6238,0;2.3817,-3.8776,0;-2.6069,-5,0;-.433,-2.75,0;-.433,3.2604,0;4.5556,-3.1302,0;
Duplicates	DB05686_t0;DB05686_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05686_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05686_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05686_t0.sdf