CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11434_m1_t0 (9187)

Formula C₁₃H₁₀N₄O₅

MW 302.25

InChIKey JEZZOKXIXNSKQD-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 4.1222

PSA 140.45

MR 79.6464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.60998

PM7_Total_Energy_ev -3947.11698

PM7_Electronic_Energy_ev -24009.74771

PM7_Dipole_Debye 6.05622

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 306.8

PM7_COSMO_Volue_cubic_ang 321.28

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.8015

PM7_Electronigativity_ev 5.8015

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 4.067359788519638

OPENEYE_Name 1,3-bis(4-nitrophenyl)urea

SMILES c1cc(ccc1NC(=O)Nc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O=C(Nc1ccc(cc1)[N](=O)O)Nc1ccc(cc1)[N](=O)O

InChI 1/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)/f/h14-15H

InChI_3D 1S/C13H12N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H,19,20)(H,21,22)(H2,14,15,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,18,21,19,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/F:m/E:m/CRV:16.5,17.5/rA:32nCCCCCCCCCCCCCNNN+N+O-O-OOOHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s13;s10s13;s11;s12;s16;s17;d13;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4,0;-2.5966,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-4.5026,0;-3.4672,-3.0001,0;;-1.7321,-3,0;0,2.0104,0;-3.4731,-4.0052,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-4.3391,-4.5052,0;-.866,3.5104,0;-4.3391,-5.5052,0;-1.7321,-1,0;.866,3.5104,0;-5.2052,-4.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-4.2494,0;-2.5959,-1.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-5.0026,0;-3.8994,-2.7488,0;.433,-1.25,0;-.433,-2.75,0;

Duplicates DB11434_m1_t0;DB11434_m1_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m1_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m1_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m1_t0.sdf

Formula	C₁₃H₁₀N₄O₅
MW	302.25
InChIKey	JEZZOKXIXNSKQD-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	4.1222
PSA	140.45
MR	79.6464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.60998
PM7_Total_Energy_ev	-3947.11698
PM7_Electronic_Energy_ev	-24009.74771
PM7_Dipole_Debye	6.05622
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	306.8
PM7_COSMO_Volue_cubic_ang	321.28
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.8015
PM7_Electronigativity_ev	5.8015
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	4.067359788519638
OPENEYE_Name	1,3-bis(4-nitrophenyl)urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ccc(cc1)[N](=O)O)Nc1ccc(cc1)[N](=O)O
InChI	1/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)/f/h14-15H
InChI_3D	1S/C13H12N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H,19,20)(H,21,22)(H2,14,15,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,18,21,19,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/F:m/E:m/CRV:16.5,17.5/rA:32nCCCCCCCCCCCCCNNN+N+O-O-OOOHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s13;s10s13;s11;s12;s16;s17;d13;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4,0;-2.5966,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-4.5026,0;-3.4672,-3.0001,0;;-1.7321,-3,0;0,2.0104,0;-3.4731,-4.0052,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-4.3391,-4.5052,0;-.866,3.5104,0;-4.3391,-5.5052,0;-1.7321,-1,0;.866,3.5104,0;-5.2052,-4.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-4.2494,0;-2.5959,-1.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-5.0026,0;-3.8994,-2.7488,0;.433,-1.25,0;-.433,-2.75,0;
Duplicates	DB11434_m1_t0;DB11434_m1_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m1_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m1_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m1_t0.sdf