CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31901_m1_p7 (9882)

Formula C₁₂H₁₉N₂O₂

MW 223.29

InChIKey JVWOCHRRAWHKLT-GXYWMKSLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 0.1631

PSA 43.63

MR 63.7052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.46396

PM7_Total_Energy_ev -2686.65188

PM7_Electronic_Energy_ev -17011.86584

PM7_Dipole_Debye 14.59863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.876

PM7_LUMO_Energy_ev -4.162

PM7_COSMO_Area_square_ang 275.69

PM7_COSMO_Volue_cubic_ang 291.8

PM7_Electron_Affinity_ev 4.162

PM7_Ionization_Energy_ev 12.876

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -8.519

PM7_Electronigativity_ev 8.519

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 8.328363667661234

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

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

Canonical_SMILES CC[NH+](CCOC(=O)c1cccnc1)CC

InChI 1/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3/p+1/fC12H19N2O2/h14H/q+1

InChI_3D 1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,9,10,1,2,3,11,12,4,5,6,13,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;;s11;d3s4;s9s10s11;d6;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;5.2529,3.1161,0;3.2558,5.119,0;4.2529,3.1176,0;3.2543,4.119,0;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;5.2521,2.6161,0;5.2536,3.6161,0;5.7529,3.1154,0;3.7558,5.1183,0;2.7558,5.1198,0;3.2565,5.619,0;4.2536,3.6176,0;4.2521,2.6176,0;2.7543,4.1198,0;3.7543,4.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;2.75,1.1198,0;3.75,1.1183,0;2.7529,3.1198,0;

Duplicates ChEBI31901_m1_p7;ChEBI134915_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p7.sdf

Formula	C₁₂H₁₉N₂O₂
MW	223.29
InChIKey	JVWOCHRRAWHKLT-GXYWMKSLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	0.1631
PSA	43.63
MR	63.7052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.46396
PM7_Total_Energy_ev	-2686.65188
PM7_Electronic_Energy_ev	-17011.86584
PM7_Dipole_Debye	14.59863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.876
PM7_LUMO_Energy_ev	-4.162
PM7_COSMO_Area_square_ang	275.69
PM7_COSMO_Volue_cubic_ang	291.8
PM7_Electron_Affinity_ev	4.162
PM7_Ionization_Energy_ev	12.876
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-8.519
PM7_Electronigativity_ev	8.519
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	8.328363667661234
OPENEYE_Name	diethyl-[2-(pyridine-3-carbonyloxy)ethyl]ammonium
SMILES	c1cc(cnc1)C(=O)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOC(=O)c1cccnc1)CC
InChI	1/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3/p+1/fC12H19N2O2/h14H/q+1
InChI_3D	1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,3,11,12,4,5,6,13,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;;s11;d3s4;s9s10s11;d6;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;5.2529,3.1161,0;3.2558,5.119,0;4.2529,3.1176,0;3.2543,4.119,0;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;5.2521,2.6161,0;5.2536,3.6161,0;5.7529,3.1154,0;3.7558,5.1183,0;2.7558,5.1198,0;3.2565,5.619,0;4.2536,3.6176,0;4.2521,2.6176,0;2.7543,4.1198,0;3.7543,4.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;2.75,1.1198,0;3.75,1.1183,0;2.7529,3.1198,0;
Duplicates	ChEBI31901_m1_p7;ChEBI134915_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p7.sdf