CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193060 (106504)

Formula C₁₃H₁₈N₂O₄P

MW 297.27

InChIKey OIIPFLWAQQNCHA-JNMLYHRKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.8881

PSA 92.36

MR 77.5392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.85143

PM7_Total_Energy_ev -3570.71313

PM7_Electronic_Energy_ev -25276.04122

PM7_Dipole_Debye 22.88952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.282

PM7_LUMO_Energy_ev 2.237

PM7_COSMO_Area_square_ang 283.24

PM7_COSMO_Volue_cubic_ang 337.74

PM7_Electron_Affinity_ev -2.237

PM7_Ionization_Energy_ev 3.282

PM7_Energy_Gap_ev 5.519

PM7_Global_Hardness_ev 2.7595

PM7_Global_Softness_ev 0.3623844899438304

PM7_Chemical_Potential_ev -0.5225

PM7_Electronigativity_ev 0.5225

PM7_Back_Donation_Energy_ev -0.689875

PM7_Electrophilicity_ev 0.04946661532886393

OPENEYE_Name [3-[2-(trimethylammonio)ethyl]-1~{H}-indol-4-yl] phosphate

SMILES c1cc2c(c(c[nH]2)CC[N+](C)(C)C)c(c1)OP(=O)([O-])[O-]

Canonical_SMILES C[N+](CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)(C)C

InChI 1/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)/p-1/fC13H18N2O4P/q-1

InChI_3D 1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)/p+1

AuxInfo 1/1/N:9,10,11,1,2,3,12,13,4,6,7,8,5,14,15,16,17,18,19,20/E:(1,2,3)(16,17,18)/F:m/E:m/CRV:15+1,17-1/rA:38nCCCCCCCCCCCCCNN+O-O-OOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;;s6;s12;s4s7;s9s10s11s13;;;;s8;s16s17d18s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.1614,-4.8301,0;4.8035,-3.57,0;2.9014,-4.188,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;-.8655,-3.2469,0;.5004,-3.6136,0;-.4987,-1.8811,0;.8671,-2.2478,0;.0008,-2.7473,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.3159,-5.3056,0;4.958,-4.0456,0;4.649,-3.0945,0;5.279,-3.4156,0;2.7469,-3.7125,0;3.0559,-4.6635,0;2.4258,-4.3425,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;4.019,-2.7735,0;2.8483,1.7924,0;

Duplicates ChEBI193060

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193060.sdf

Formula	C₁₃H₁₈N₂O₄P
MW	297.27
InChIKey	OIIPFLWAQQNCHA-JNMLYHRKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.8881
PSA	92.36
MR	77.5392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.85143
PM7_Total_Energy_ev	-3570.71313
PM7_Electronic_Energy_ev	-25276.04122
PM7_Dipole_Debye	22.88952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.282
PM7_LUMO_Energy_ev	2.237
PM7_COSMO_Area_square_ang	283.24
PM7_COSMO_Volue_cubic_ang	337.74
PM7_Electron_Affinity_ev	-2.237
PM7_Ionization_Energy_ev	3.282
PM7_Energy_Gap_ev	5.519
PM7_Global_Hardness_ev	2.7595
PM7_Global_Softness_ev	0.3623844899438304
PM7_Chemical_Potential_ev	-0.5225
PM7_Electronigativity_ev	0.5225
PM7_Back_Donation_Energy_ev	-0.689875
PM7_Electrophilicity_ev	0.04946661532886393
OPENEYE_Name	[3-[2-(trimethylammonio)ethyl]-1~{H}-indol-4-yl] phosphate
SMILES	c1cc2c(c(c[nH]2)CC[N+](C)(C)C)c(c1)OP(=O)([O-])[O-]
Canonical_SMILES	C[N+](CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)(C)C
InChI	1/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)/p-1/fC13H18N2O4P/q-1
InChI_3D	1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)/p+1
AuxInfo	1/1/N:9,10,11,1,2,3,12,13,4,6,7,8,5,14,15,16,17,18,19,20/E:(1,2,3)(16,17,18)/F:m/E:m/CRV:15+1,17-1/rA:38nCCCCCCCCCCCCCNN+O-O-OOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;;s6;s12;s4s7;s9s10s11s13;;;;s8;s16s17d18s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.1614,-4.8301,0;4.8035,-3.57,0;2.9014,-4.188,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;-.8655,-3.2469,0;.5004,-3.6136,0;-.4987,-1.8811,0;.8671,-2.2478,0;.0008,-2.7473,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.3159,-5.3056,0;4.958,-4.0456,0;4.649,-3.0945,0;5.279,-3.4156,0;2.7469,-3.7125,0;3.0559,-4.6635,0;2.4258,-4.3425,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;4.019,-2.7735,0;2.8483,1.7924,0;
Duplicates	ChEBI193060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193060.sdf