CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191186_p7_t0 (105044)

Formula C₁₇H₂₆N₂O₃

MW 306.4

InChIKey JXZQHAWCGSVWRW-CMLSCEPHNA-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 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.4355

PSA 86.5

MR 91.283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.46696

PM7_Total_Energy_ev -3696.18809

PM7_Electronic_Energy_ev -25969.07591

PM7_Dipole_Debye 20.14365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 380.49

PM7_COSMO_Volue_cubic_ang 401.25

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 6.896

PM7_Global_Hardness_ev 3.448

PM7_Global_Softness_ev 0.2900232018561485

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.862

PM7_Electrophilicity_ev 3.1530697505800465

OPENEYE_Name 3-[[(2~{Z})-2-(3-hexylphenyl)imino-2-hydroxy-ethyl]ammonio]propanoate

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

Canonical_SMILES CCCCCCc1cccc(c1)/N=C(/C[NH2+]CCC(=O)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/h18,20H

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+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s7;s8;s9;s10;s13;s14s15;s12;s6w7;s11s17;d8;s7;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;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;-.366,4.5104,0;-1.366,4.5104,0;-1.366,7.5104,0;-.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;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.1651,3.2604,0;-1.366,5.5104,0;

Duplicates ChEBI191186_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p7_t0.sdf

Formula	C₁₇H₂₆N₂O₃
MW	306.4
InChIKey	JXZQHAWCGSVWRW-CMLSCEPHNA-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	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.4355
PSA	86.5
MR	91.283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.46696
PM7_Total_Energy_ev	-3696.18809
PM7_Electronic_Energy_ev	-25969.07591
PM7_Dipole_Debye	20.14365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	380.49
PM7_COSMO_Volue_cubic_ang	401.25
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	6.896
PM7_Global_Hardness_ev	3.448
PM7_Global_Softness_ev	0.2900232018561485
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.862
PM7_Electrophilicity_ev	3.1530697505800465
OPENEYE_Name	3-[[(2~{Z})-2-(3-hexylphenyl)imino-2-hydroxy-ethyl]ammonio]propanoate
SMILES	c1cc(cc(c1)N=C(C[NH2+]CCC(=O)[O-])O)CCCCCC
Canonical_SMILES	CCCCCCc1cccc(c1)/N=C(/C[NH2+]CCC(=O)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/h18,20H
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+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s7;s8;s9;s10;s13;s14s15;s12;s6w7;s11s17;d8;s7;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;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;-.366,4.5104,0;-1.366,4.5104,0;-1.366,7.5104,0;-.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;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.1651,3.2604,0;-1.366,5.5104,0;
Duplicates	ChEBI191186_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191186_p7_t0.sdf