CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185032 (99705)

Formula C₁₉H₃₆N₂O₄

MW 356.5

InChIKey GQCSFCKGCIEEJN-YVYMILKONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.6136

PSA 109.49

MR 101.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.42535

PM7_Total_Energy_ev -4376.37877

PM7_Electronic_Energy_ev -35849.58485

PM7_Dipole_Debye 7.50729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 419.92

PM7_COSMO_Volue_cubic_ang 494.88

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 10.377

PM7_Global_Hardness_ev 5.1885

PM7_Global_Softness_ev 0.19273393080851883

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.297125

PM7_Electrophilicity_ev 2.3521769538402237

OPENEYE_Name (2~{S})-5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid

SMILES C(=O)(CCC(C(=O)O)NC(=O)CCCCCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)N

InChI 1/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)21-16(19(24)25)14-15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/f/h21,24H,20H2

InChI_3D 1S/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)21-16(19(24)25)14-15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

AuxInfo 1/1/N:4,7,10,12,14,16,18,17,15,13,11,9,6,8,5,19,1,2,3,20,21,22,23,24,25/E:(24,25)/F:4,7,10,12,14,16,18,17,15,13,11,9,6,8,5,19,1,2,3,20,21,22,23,25,24/rA:61cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16s17;s3s8;s1;s2s19;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s25;/rC:;-3.2321,-2.5981,0;-.634,-3.0981,0;-14.4904,3.9019,0;-.5,-.866,0;-4.0981,-2.0981,0;-13.6244,3.4019,0;-1,-1.7321,0;-4.9641,-1.5981,0;-12.7583,2.9019,0;-5.8301,-1.0981,0;-11.8923,2.4019,0;-6.6962,-.5981,0;-11.0263,1.9019,0;-7.5622,-.0981,0;-10.1603,1.4019,0;-8.4282,.4019,0;-9.2942,.9019,0;-1.5,-2.5981,0;-.5,.866,0;-2.366,-2.0981,0;1,0,0;-3.2321,-3.5981,0;-.634,-4.0981,0;.2321,-2.5981,0;-14.7404,3.4689,0;-14.2404,4.3349,0;-14.9234,4.1519,0;-.067,-1.116,0;-.933,-.616,0;-4.3481,-2.5311,0;-3.8481,-1.6651,0;-13.3744,3.8349,0;-13.8744,2.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.2141,-2.0311,0;-4.7141,-1.1651,0;-12.5083,3.3349,0;-13.0083,2.4689,0;-6.0801,-1.5311,0;-5.5801,-.6651,0;-11.6423,2.8349,0;-12.1423,1.9689,0;-6.9462,-1.0311,0;-6.4462,-.1651,0;-10.7763,2.3349,0;-11.2763,1.4689,0;-7.8122,-.5311,0;-7.3122,.3349,0;-9.9103,1.8349,0;-10.4103,.9689,0;-8.6782,-.0311,0;-8.1782,.8349,0;-9.0442,1.3349,0;-9.5442,.4689,0;-1.75,-3.0311,0;-.25,1.299,0;-1,.866,0;-2.366,-1.5981,0;.6651,-2.8481,0;

Duplicates ChEBI185032

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185032.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185032.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185032.sdf

Formula	C₁₉H₃₆N₂O₄
MW	356.5
InChIKey	GQCSFCKGCIEEJN-YVYMILKONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.6136
PSA	109.49
MR	101.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.42535
PM7_Total_Energy_ev	-4376.37877
PM7_Electronic_Energy_ev	-35849.58485
PM7_Dipole_Debye	7.50729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	419.92
PM7_COSMO_Volue_cubic_ang	494.88
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	10.377
PM7_Global_Hardness_ev	5.1885
PM7_Global_Softness_ev	0.19273393080851883
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.297125
PM7_Electrophilicity_ev	2.3521769538402237
OPENEYE_Name	(2~{S})-5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)CCCCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)N
InChI	1/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)21-16(19(24)25)14-15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/f/h21,24H,20H2
InChI_3D	1S/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)21-16(19(24)25)14-15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/t16-/m0/s1
AuxInfo	1/1/N:4,7,10,12,14,16,18,17,15,13,11,9,6,8,5,19,1,2,3,20,21,22,23,24,25/E:(24,25)/F:4,7,10,12,14,16,18,17,15,13,11,9,6,8,5,19,1,2,3,20,21,22,23,25,24/rA:61cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16s17;s3s8;s1;s2s19;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s25;/rC:;-3.2321,-2.5981,0;-.634,-3.0981,0;-14.4904,3.9019,0;-.5,-.866,0;-4.0981,-2.0981,0;-13.6244,3.4019,0;-1,-1.7321,0;-4.9641,-1.5981,0;-12.7583,2.9019,0;-5.8301,-1.0981,0;-11.8923,2.4019,0;-6.6962,-.5981,0;-11.0263,1.9019,0;-7.5622,-.0981,0;-10.1603,1.4019,0;-8.4282,.4019,0;-9.2942,.9019,0;-1.5,-2.5981,0;-.5,.866,0;-2.366,-2.0981,0;1,0,0;-3.2321,-3.5981,0;-.634,-4.0981,0;.2321,-2.5981,0;-14.7404,3.4689,0;-14.2404,4.3349,0;-14.9234,4.1519,0;-.067,-1.116,0;-.933,-.616,0;-4.3481,-2.5311,0;-3.8481,-1.6651,0;-13.3744,3.8349,0;-13.8744,2.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.2141,-2.0311,0;-4.7141,-1.1651,0;-12.5083,3.3349,0;-13.0083,2.4689,0;-6.0801,-1.5311,0;-5.5801,-.6651,0;-11.6423,2.8349,0;-12.1423,1.9689,0;-6.9462,-1.0311,0;-6.4462,-.1651,0;-10.7763,2.3349,0;-11.2763,1.4689,0;-7.8122,-.5311,0;-7.3122,.3349,0;-9.9103,1.8349,0;-10.4103,.9689,0;-8.6782,-.0311,0;-8.1782,.8349,0;-9.0442,1.3349,0;-9.5442,.4689,0;-1.75,-3.0311,0;-.25,1.299,0;-1,.866,0;-2.366,-1.5981,0;.6651,-2.8481,0;
Duplicates	ChEBI185032
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185032.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185032.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185032.sdf