CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191186_p0_t1 (105043)

Formula C₁₇H₂₆N₂O₃

MW 306.4

InChIKey JXZQHAWCGSVWRW-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.859

PSA 83.01

MR 90.0079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.13292

PM7_Total_Energy_ev -3697.60915

PM7_Electronic_Energy_ev -27378.97545

PM7_Dipole_Debye 7.5417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 363.93

PM7_COSMO_Volue_cubic_ang 388.82

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.8220870786516854

OPENEYE_Name 3-[[2-(3-hexylanilino)-2-oxo-ethyl]ammonio]propanoate

SMILES c1cc(cc(c1)NC(=O)C[NH2+]CCC(=O)[O-])CCCCCC

Canonical_SMILES CCCCCCc1cccc(c1)NC(=O)C[NH2+]CCC(=O)O

InChI 1/C17H26N2O3/c1-2-3-4-5-7-14-8-6-9-15(12-14)19-16(20)13-18-11-10-17(21)22/h6,8-9,12,18H,2-5,7,10-11,13H2,1H3,(H,19,20)(H,21,22)/f/h18-19H

InChI_3D 1S/C17H26N2O3/c1-2-3-4-5-7-14-8-6-9-15(12-14)19-16(20)13-18-11-10-17(21)22/h6,8-9,12,18H,2-5,7,10-11,13H2,1H3,(H,19,20)(H,21,22)/p+1

AuxInfo 1/1/N:9,13,15,16,14,1,10,2,3,12,17,4,11,5,6,7,8,19,18,21,20,22/E:(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s7;s8;s9;s10;s13;s14s15;s12;s6s7;s11s17;s8;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-.866,8.5104,0;6.0593,-2.51,0;1.7328,-.0038,0;-.866,4.5104,0;-.866,7.5104,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-1.7321,9.0104,0;-1.7321,3.0104,0;0,9.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,7.5104,0;-1.366,7.5104,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-.366,6.5104,0;-1.366,6.5104,0;.433,3.2604,0;-1.366,5.5104,0;-.366,5.5104,0;

Duplicates ChEBI191186_p0_t1;ChEBI191186_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p0_t1.sdf

Formula	C₁₇H₂₆N₂O₃
MW	306.4
InChIKey	JXZQHAWCGSVWRW-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.859
PSA	83.01
MR	90.0079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.13292
PM7_Total_Energy_ev	-3697.60915
PM7_Electronic_Energy_ev	-27378.97545
PM7_Dipole_Debye	7.5417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	363.93
PM7_COSMO_Volue_cubic_ang	388.82
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.8220870786516854
OPENEYE_Name	3-[[2-(3-hexylanilino)-2-oxo-ethyl]ammonio]propanoate
SMILES	c1cc(cc(c1)NC(=O)C[NH2+]CCC(=O)[O-])CCCCCC
Canonical_SMILES	CCCCCCc1cccc(c1)NC(=O)C[NH2+]CCC(=O)O
InChI	1/C17H26N2O3/c1-2-3-4-5-7-14-8-6-9-15(12-14)19-16(20)13-18-11-10-17(21)22/h6,8-9,12,18H,2-5,7,10-11,13H2,1H3,(H,19,20)(H,21,22)/f/h18-19H
InChI_3D	1S/C17H26N2O3/c1-2-3-4-5-7-14-8-6-9-15(12-14)19-16(20)13-18-11-10-17(21)22/h6,8-9,12,18H,2-5,7,10-11,13H2,1H3,(H,19,20)(H,21,22)/p+1
AuxInfo	1/1/N:9,13,15,16,14,1,10,2,3,12,17,4,11,5,6,7,8,19,18,21,20,22/E:(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s7;s8;s9;s10;s13;s14s15;s12;s6s7;s11s17;s8;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-.866,8.5104,0;6.0593,-2.51,0;1.7328,-.0038,0;-.866,4.5104,0;-.866,7.5104,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-1.7321,9.0104,0;-1.7321,3.0104,0;0,9.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,7.5104,0;-1.366,7.5104,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-.366,6.5104,0;-1.366,6.5104,0;.433,3.2604,0;-1.366,5.5104,0;-.366,5.5104,0;
Duplicates	ChEBI191186_p0_t1;ChEBI191186_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p0_t1.sdf