CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180967 (96714)

Formula C₁₁H₁₇N₂O₂

MW 209.27

InChIKey ZMPGJEYFRZCHQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

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 0.67

logP 0.9446

PSA 39.19

MR 57.1189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.01694

PM7_Total_Energy_ev -2536.41883

PM7_Electronic_Energy_ev -15509.97358

PM7_Dipole_Debye 16.16596

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.885

PM7_LUMO_Energy_ev -4.454

PM7_COSMO_Area_square_ang 256.83

PM7_COSMO_Volue_cubic_ang 272.23

PM7_Electron_Affinity_ev 4.454

PM7_Ionization_Energy_ev 12.885

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -8.6695

PM7_Electronigativity_ev 8.6695

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 8.914746797532914

OPENEYE_Name trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]ammonium

SMILES c1cc(cnc1)C(=O)OCC[N+](C)(C)C

Canonical_SMILES O=C(c1cccnc1)OCC[N+](C)(C)C

InChI 1/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1

InChI_3D 1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,1,2,3,10,11,4,5,6,12,13,14,15/E:(1,2,3)/CRV:13+1/rA:32nCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;;;s10;d3s4;s7s8s9s10;d6;s6s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2543,4.119,0;4.2529,3.1176,0;2.2529,3.1205,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;3.2529,3.119,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7543,4.1198,0;3.7543,4.1183,0;3.2551,4.619,0;4.2536,3.6176,0;4.2521,2.6176,0;4.7529,3.1169,0;2.2522,2.6205,0;2.2536,3.6205,0;1.7529,3.1212,0;3.7514,2.1183,0;2.7514,2.1198,0;2.75,1.1198,0;3.75,1.1183,0;

Duplicates ChEBI180967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180967.sdf

Formula	C₁₁H₁₇N₂O₂
MW	209.27
InChIKey	ZMPGJEYFRZCHQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
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	0.67
logP	0.9446
PSA	39.19
MR	57.1189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.01694
PM7_Total_Energy_ev	-2536.41883
PM7_Electronic_Energy_ev	-15509.97358
PM7_Dipole_Debye	16.16596
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.885
PM7_LUMO_Energy_ev	-4.454
PM7_COSMO_Area_square_ang	256.83
PM7_COSMO_Volue_cubic_ang	272.23
PM7_Electron_Affinity_ev	4.454
PM7_Ionization_Energy_ev	12.885
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-8.6695
PM7_Electronigativity_ev	8.6695
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	8.914746797532914
OPENEYE_Name	trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]ammonium
SMILES	c1cc(cnc1)C(=O)OCC[N+](C)(C)C
Canonical_SMILES	O=C(c1cccnc1)OCC[N+](C)(C)C
InChI	1/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
InChI_3D	1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,1,2,3,10,11,4,5,6,12,13,14,15/E:(1,2,3)/CRV:13+1/rA:32nCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;;;s10;d3s4;s7s8s9s10;d6;s6s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2543,4.119,0;4.2529,3.1176,0;2.2529,3.1205,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;3.2529,3.119,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7543,4.1198,0;3.7543,4.1183,0;3.2551,4.619,0;4.2536,3.6176,0;4.2521,2.6176,0;4.7529,3.1169,0;2.2522,2.6205,0;2.2536,3.6205,0;1.7529,3.1212,0;3.7514,2.1183,0;2.7514,2.1198,0;2.75,1.1198,0;3.75,1.1183,0;
Duplicates	ChEBI180967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180967.sdf