CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07490_t0 (6939)

Formula C₁₄H₁₁ClN₂O₅

MW 322.7

InChIKey MOZUMFSUQQHSCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 4.843

PSA 119.55

MR 82.218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.714

PM7_Total_Energy_ev -3977.48713

PM7_Electronic_Energy_ev -26448.25749

PM7_Dipole_Debye 6.14123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -1.974

PM7_COSMO_Area_square_ang 311.98

PM7_COSMO_Volue_cubic_ang 347.02

PM7_Electron_Affinity_ev 1.974

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -6.0065

PM7_Electronigativity_ev 6.0065

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 4.473408834469931

OPENEYE_Name 2-[(1~{R})-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol

SMILES c1cc(ccc1C(c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-])C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H](c1cc(cc(c1O)[N](=O)O)[N](=O)O)C

InChI 1/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3

InChI_3D 1S/C14H13ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3,(H,19,20)(H,21,22)/t8-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,14,7,12,9,8,10,11,22,15,16,21,17,19,18,20/E:(2,3)(4,5)(19,20)(21,22)/CRV:16.5,17.5/rA:33cCCCCCCCCCCCCCCN+N+O-O-OOOClHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5d6;s6;s8d10;s3d4;;s7s8s13;s9;s10;s15;s16;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-4,0;-.0089,-5.5051,0;;0,-3.5,0;-.8721,-5.0001,0;.8631,-5.0051,0;.872,-4,0;0,2.0104,0;1,-1.75,0;0,-1.75,0;-1.7396,-5.4975,0;1.7261,-5.5102,0;-1.7425,-6.4975,0;2.5951,-5.0153,0;-2.6041,-4.995,0;1.7202,-6.5102,0;1.7395,-3.5026,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.7494,0;-.0111,-6.0051,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;2.1717,-3.7538,0;

Duplicates DB07490_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07490_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07490_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07490_t0.sdf

Formula	C₁₄H₁₁ClN₂O₅
MW	322.7
InChIKey	MOZUMFSUQQHSCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	4.843
PSA	119.55
MR	82.218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.714
PM7_Total_Energy_ev	-3977.48713
PM7_Electronic_Energy_ev	-26448.25749
PM7_Dipole_Debye	6.14123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-1.974
PM7_COSMO_Area_square_ang	311.98
PM7_COSMO_Volue_cubic_ang	347.02
PM7_Electron_Affinity_ev	1.974
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-6.0065
PM7_Electronigativity_ev	6.0065
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	4.473408834469931
OPENEYE_Name	2-[(1~{R})-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol
SMILES	c1cc(ccc1C(c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-])C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1cc(cc(c1O)[N](=O)O)[N](=O)O)C
InChI	1/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3
InChI_3D	1S/C14H13ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3,(H,19,20)(H,21,22)/t8-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,14,7,12,9,8,10,11,22,15,16,21,17,19,18,20/E:(2,3)(4,5)(19,20)(21,22)/CRV:16.5,17.5/rA:33cCCCCCCCCCCCCCCN+N+O-O-OOOClHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5d6;s6;s8d10;s3d4;;s7s8s13;s9;s10;s15;s16;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-4,0;-.0089,-5.5051,0;;0,-3.5,0;-.8721,-5.0001,0;.8631,-5.0051,0;.872,-4,0;0,2.0104,0;1,-1.75,0;0,-1.75,0;-1.7396,-5.4975,0;1.7261,-5.5102,0;-1.7425,-6.4975,0;2.5951,-5.0153,0;-2.6041,-4.995,0;1.7202,-6.5102,0;1.7395,-3.5026,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.7494,0;-.0111,-6.0051,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;2.1717,-3.7538,0;
Duplicates	DB07490_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07490_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07490_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07490_t0.sdf