CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48639_t0 (14067)

Formula C₉H₁₂N₂O₄

MW 212.2

InChIKey BGANLZMZHWJPFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 4

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 -1.15

logP 1.4952

PSA 91.15

MR 55.45

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.51679

PM7_Total_Energy_ev -2817.24727

PM7_Electronic_Energy_ev -15722.83384

PM7_Dipole_Debye 8.34295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 240.02

PM7_COSMO_Volue_cubic_ang 243.87

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 2.6723078061291594

OPENEYE_Name 2-(4-methoxy-3-nitro-anilino)ethanol

SMILES c1cc(c(cc1NCCO)[N+](=O)[O-])OC

Canonical_SMILES OCCNc1ccc(c(c1)[N](=O)O)OC

InChI 1/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3

InChI_3D 1S/C9H13N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)

AuxInfo 1/0/N:7,1,2,8,9,3,4,5,6,10,11,14,12,13,15/E:(13,14)/CRV:11.5/rA:27nCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s4s8;s5;s11;d11;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,-1.5,0;1.7321,-2,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;2.5981,-2.5,0;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;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;1.4821,-2.433,0;-.433,-1.25,0;3.0311,-2.25,0;

Duplicates ChEBI48639_t0;ChEBI48639_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48639_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48639_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48639_t0.sdf

Formula	C₉H₁₂N₂O₄
MW	212.2
InChIKey	BGANLZMZHWJPFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	4
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	-1.15
logP	1.4952
PSA	91.15
MR	55.45
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.51679
PM7_Total_Energy_ev	-2817.24727
PM7_Electronic_Energy_ev	-15722.83384
PM7_Dipole_Debye	8.34295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	240.02
PM7_COSMO_Volue_cubic_ang	243.87
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	2.6723078061291594
OPENEYE_Name	2-(4-methoxy-3-nitro-anilino)ethanol
SMILES	c1cc(c(cc1NCCO)[N+](=O)[O-])OC
Canonical_SMILES	OCCNc1ccc(c(c1)[N](=O)O)OC
InChI	1/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3
InChI_3D	1S/C9H13N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)
AuxInfo	1/0/N:7,1,2,8,9,3,4,5,6,10,11,14,12,13,15/E:(13,14)/CRV:11.5/rA:27nCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s4s8;s5;s11;d11;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,-1.5,0;1.7321,-2,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;2.5981,-2.5,0;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;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;1.4821,-2.433,0;-.433,-1.25,0;3.0311,-2.25,0;
Duplicates	ChEBI48639_t0;ChEBI48639_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48639_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48639_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48639_t0.sdf