CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48640_t0 (14068)

Formula C₁₀H₁₄N₂O₄

MW 226.23

InChIKey XTHZXDQMYZKRAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 1.8853

PSA 91.15

MR 60.257

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.11101

PM7_Total_Energy_ev -2967.19647

PM7_Electronic_Energy_ev -17073.15213

PM7_Dipole_Debye 8.19274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 260.79

PM7_COSMO_Volue_cubic_ang 266.03

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.7588637681159422

OPENEYE_Name 3-(4-methoxy-3-nitro-anilino)propan-1-ol

SMILES c1cc(c(cc1NCCCO)[N+](=O)[O-])OC

Canonical_SMILES OCCCNc1ccc(c(c1)[N](=O)O)OC

InChI 1/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3

InChI_3D 1S/C10H15N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3,(H,14,15)

AuxInfo 1/0/N:7,8,1,2,9,10,3,4,5,6,11,12,15,13,14,16/E:(14,15)/CRV:12.5/rA:30nCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s8;s4s9;s5;s12;d12;s10;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-2.5,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;3.4641,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;2.8481,-2.067,0;2.3481,-2.933,0;-.433,-1.25,0;3.8971,-2.75,0;

Duplicates ChEBI48640_t0;ChEBI48640_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48640_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48640_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48640_t0.sdf

Formula	C₁₀H₁₄N₂O₄
MW	226.23
InChIKey	XTHZXDQMYZKRAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	1.8853
PSA	91.15
MR	60.257
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.11101
PM7_Total_Energy_ev	-2967.19647
PM7_Electronic_Energy_ev	-17073.15213
PM7_Dipole_Debye	8.19274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	260.79
PM7_COSMO_Volue_cubic_ang	266.03
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.7588637681159422
OPENEYE_Name	3-(4-methoxy-3-nitro-anilino)propan-1-ol
SMILES	c1cc(c(cc1NCCCO)[N+](=O)[O-])OC
Canonical_SMILES	OCCCNc1ccc(c(c1)[N](=O)O)OC
InChI	1/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3
InChI_3D	1S/C10H15N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3,(H,14,15)
AuxInfo	1/0/N:7,8,1,2,9,10,3,4,5,6,11,12,15,13,14,16/E:(14,15)/CRV:12.5/rA:30nCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s8;s4s9;s5;s12;d12;s10;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-2.5,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;3.4641,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;2.8481,-2.067,0;2.3481,-2.933,0;-.433,-1.25,0;3.8971,-2.75,0;
Duplicates	ChEBI48640_t0;ChEBI48640_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48640_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48640_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48640_t0.sdf