CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34382_m2 (10912)

Formula C₁₃H₁₅N₂O₂

MW 231.27

InChIKey IBHGKIRRPOVRFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.3777

PSA 37.38

MR 70.396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.78629

PM7_Total_Energy_ev -2754.12325

PM7_Electronic_Energy_ev -17809.92475

PM7_Dipole_Debye 13.12019

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.908

PM7_LUMO_Energy_ev -4.209

PM7_COSMO_Area_square_ang 257.45

PM7_COSMO_Volue_cubic_ang 281.3

PM7_Electron_Affinity_ev 4.209

PM7_Ionization_Energy_ev 12.908

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -8.5585

PM7_Electronigativity_ev 8.5585

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 8.420269255086792

OPENEYE_Name [4-(2,5-dioxopyrrol-1-yl)phenyl]-trimethyl-ammonium

SMILES c1cc(ccc1N2C(=O)C=CC2=O)[N+](C)(C)C

Canonical_SMILES O=C1C=CC(=O)N1c1ccc(cc1)[N+](C)(C)C

InChI 1/C13H15N2O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-9H,1-3H3/q+1

InChI_3D 1S/C13H15N2O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-9H,1-3H3/q+1

AuxInfo 1/0/N:11,12,13,1,2,3,4,7,8,5,6,9,10,14,15,16,17/E:(1,2,3)(4,5)(6,7)(8,9)(12,13)(16,17)/CRV:15+1/rA:32nCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;s5s9s10;s6s11s12s13;d9;d10;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4947,5.5545,0;-.5053,5.5515,0;.4931,6.553,0;.5008,1.5426,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.2949,-.4049,0;1.4954,5.0545,0;1.4939,6.0545,0;1.9947,5.5553,0;-.5061,6.0515,0;-.5046,5.0515,0;-1.0053,5.5507,0;.9931,6.5538,0;-.0069,6.5522,0;.4924,7.053,0;

Duplicates ChEBI34382_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34382_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34382_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34382_m2.sdf

Formula	C₁₃H₁₅N₂O₂
MW	231.27
InChIKey	IBHGKIRRPOVRFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.3777
PSA	37.38
MR	70.396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.78629
PM7_Total_Energy_ev	-2754.12325
PM7_Electronic_Energy_ev	-17809.92475
PM7_Dipole_Debye	13.12019
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.908
PM7_LUMO_Energy_ev	-4.209
PM7_COSMO_Area_square_ang	257.45
PM7_COSMO_Volue_cubic_ang	281.3
PM7_Electron_Affinity_ev	4.209
PM7_Ionization_Energy_ev	12.908
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-8.5585
PM7_Electronigativity_ev	8.5585
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	8.420269255086792
OPENEYE_Name	[4-(2,5-dioxopyrrol-1-yl)phenyl]-trimethyl-ammonium
SMILES	c1cc(ccc1N2C(=O)C=CC2=O)[N+](C)(C)C
Canonical_SMILES	O=C1C=CC(=O)N1c1ccc(cc1)[N+](C)(C)C
InChI	1/C13H15N2O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-9H,1-3H3/q+1
InChI_3D	1S/C13H15N2O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-9H,1-3H3/q+1
AuxInfo	1/0/N:11,12,13,1,2,3,4,7,8,5,6,9,10,14,15,16,17/E:(1,2,3)(4,5)(6,7)(8,9)(12,13)(16,17)/CRV:15+1/rA:32nCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;s5s9s10;s6s11s12s13;d9;d10;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4947,5.5545,0;-.5053,5.5515,0;.4931,6.553,0;.5008,1.5426,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.2949,-.4049,0;1.4954,5.0545,0;1.4939,6.0545,0;1.9947,5.5553,0;-.5061,6.0515,0;-.5046,5.0515,0;-1.0053,5.5507,0;.9931,6.5538,0;-.0069,6.5522,0;.4924,7.053,0;
Duplicates	ChEBI34382_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34382_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34382_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34382_m2.sdf