CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34381_m1 (10911)

Formula C₁₄H₁₇N₂O₂

MW 245.3

InChIKey ZROGCTVOCDHUKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

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 1.73

logP 1.3872

PSA 37.38

MR 72.7714

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.62874

PM7_Total_Energy_ev -2904.25192

PM7_Electronic_Energy_ev -19490.45459

PM7_Dipole_Debye 15.70437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.447

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 274.56

PM7_COSMO_Volue_cubic_ang 308.17

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 12.447

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -8.3225

PM7_Electronigativity_ev 8.3225

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 8.39665489756334

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

SMILES c1cc(ccc1C[N+](C)(C)C)N2C(=O)C=CC2=O

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

InChI 1/C14H17N2O2/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18/h4-9H,10H2,1-3H3/q+1

InChI_3D 1S/C14H17N2O2/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18/h4-9H,10H2,1-3H3/q+1

AuxInfo 1/0/N:11,12,13,1,2,3,4,7,8,14,5,6,9,10,15,16,17,18/E:(1,2,3)(4,5)(6,7)(8,9)(13,14)(17,18)/CRV:16+1/rA:35nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;s5;s6s9s10;s11s12s13s14;d9;d10;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4916,7.553,0;1.4931,6.5545,0;-.5069,6.5515,0;.4947,5.553,0;.5008,1.5426,0;.4931,6.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.2949,-.4049,0;-.0084,7.5522,0;.9916,7.5538,0;.4908,8.053,0;1.4924,7.0545,0;1.4939,6.0545,0;1.9931,6.5553,0;-.5061,6.0515,0;-.5076,7.0515,0;-1.0069,6.5507,0;.9947,5.5538,0;-.0053,5.5522,0;

Duplicates ChEBI34381_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34381_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34381_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34381_m1.sdf

Formula	C₁₄H₁₇N₂O₂
MW	245.3
InChIKey	ZROGCTVOCDHUKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
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	1.73
logP	1.3872
PSA	37.38
MR	72.7714
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.62874
PM7_Total_Energy_ev	-2904.25192
PM7_Electronic_Energy_ev	-19490.45459
PM7_Dipole_Debye	15.70437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.447
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	274.56
PM7_COSMO_Volue_cubic_ang	308.17
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	12.447
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-8.3225
PM7_Electronigativity_ev	8.3225
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	8.39665489756334
OPENEYE_Name	[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethyl-ammonium
SMILES	c1cc(ccc1C[N+](C)(C)C)N2C(=O)C=CC2=O
Canonical_SMILES	O=C1C=CC(=O)N1c1ccc(cc1)C[N+](C)(C)C
InChI	1/C14H17N2O2/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18/h4-9H,10H2,1-3H3/q+1
InChI_3D	1S/C14H17N2O2/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18/h4-9H,10H2,1-3H3/q+1
AuxInfo	1/0/N:11,12,13,1,2,3,4,7,8,14,5,6,9,10,15,16,17,18/E:(1,2,3)(4,5)(6,7)(8,9)(13,14)(17,18)/CRV:16+1/rA:35nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;s5;s6s9s10;s11s12s13s14;d9;d10;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4916,7.553,0;1.4931,6.5545,0;-.5069,6.5515,0;.4947,5.553,0;.5008,1.5426,0;.4931,6.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.2949,-.4049,0;-.0084,7.5522,0;.9916,7.5538,0;.4908,8.053,0;1.4924,7.0545,0;1.4939,6.0545,0;1.9931,6.5553,0;-.5061,6.0515,0;-.5076,7.0515,0;-1.0069,6.5507,0;.9947,5.5538,0;-.0053,5.5522,0;
Duplicates	ChEBI34381_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34381_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34381_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34381_m1.sdf