CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100142 (155)

Formula C₂₃H₃₅N₃O₄

MW 417.55

InChIKey ICCVEPPLJYDMDS-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.6755

PSA 112.73

MR 121.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.32981

PM7_Total_Energy_ev -5039.50551

PM7_Electronic_Energy_ev -46160.77641

PM7_Dipole_Debye 4.63026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 439.51

PM7_COSMO_Volue_cubic_ang 553.37

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.6168454444444444

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-nonanoyl-pyrrolidine-2-carboxamide

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)CCCCCCCC)O

Canonical_SMILES CCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O

InChI 1/C23H35N3O4/c1-2-3-4-5-6-7-10-21(28)26-15-8-9-20(26)23(30)25-19(22(24)29)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16H2,1H3,(H2,24,29)(H,25,30)/f/h25H,24H2

InChI_3D 1S/C23H35N3O4/c1-2-3-4-5-6-7-10-21(28)26-15-8-9-20(26)23(30)25-19(22(24)29)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16H2,1H3,(H2,24,29)(H,25,30)/t19-,20-/m0/s1

AuxInfo 1/1/N:14,17,19,21,22,20,18,10,11,16,1,2,3,4,12,15,5,6,23,13,8,9,7,25,26,24,30,28,29,27/E:(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;s5;s8;s14;s16;s17;s18;s19;s20s21;s9s15;s8s12s13;s9;s7s23;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s30;/rC:4.2242,4.3918,0;2.4984,4.2134,0;4.1208,5.3916,0;2.395,5.2133,0;3.4124,3.8077,0;3.2057,5.8075,0;2.9108,.2372,0;.4993,2.5426,0;4.6127,1.9211,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.435,6.532,0;3.5152,2.813,0;-.3675,3.0413,0;-5.5682,6.0333,0;-1.2343,3.54,0;-4.7015,5.5347,0;-2.1011,4.0386,0;-3.8347,5.036,0;-2.9679,4.5373,0;3.618,1.8183,0;.5008,1.5426,0;5.1991,1.1111,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;5.021,2.8339,0;3.1029,6.8022,0;4.6803,4.1869,0;2.0938,3.9196,0;4.5267,5.6836,0;1.938,5.4161,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-6.1857,6.9654,0;-6.6844,6.0986,0;-6.8684,6.7813,0;3.0179,2.7616,0;4.0126,2.8644,0;-.6169,2.6079,0;-.1182,3.4747,0;-5.3189,6.4667,0;-5.8176,5.5999,0;-1.4836,3.1066,0;-.985,3.9733,0;-4.4521,5.968,0;-4.9508,5.1013,0;-2.3504,3.6052,0;-1.8518,4.472,0;-3.5853,5.4694,0;-4.084,4.6026,0;-3.2172,4.1039,0;-2.7185,4.9707,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;3.508,7.0954,0;

Duplicates CHEMBL100142

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.sdf

Formula	C₂₃H₃₅N₃O₄
MW	417.55
InChIKey	ICCVEPPLJYDMDS-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.6755
PSA	112.73
MR	121.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.32981
PM7_Total_Energy_ev	-5039.50551
PM7_Electronic_Energy_ev	-46160.77641
PM7_Dipole_Debye	4.63026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	439.51
PM7_COSMO_Volue_cubic_ang	553.37
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.6168454444444444
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-nonanoyl-pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)CCCCCCCC)O
Canonical_SMILES	CCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
InChI	1/C23H35N3O4/c1-2-3-4-5-6-7-10-21(28)26-15-8-9-20(26)23(30)25-19(22(24)29)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16H2,1H3,(H2,24,29)(H,25,30)/f/h25H,24H2
InChI_3D	1S/C23H35N3O4/c1-2-3-4-5-6-7-10-21(28)26-15-8-9-20(26)23(30)25-19(22(24)29)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16H2,1H3,(H2,24,29)(H,25,30)/t19-,20-/m0/s1
AuxInfo	1/1/N:14,17,19,21,22,20,18,10,11,16,1,2,3,4,12,15,5,6,23,13,8,9,7,25,26,24,30,28,29,27/E:(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;s5;s8;s14;s16;s17;s18;s19;s20s21;s9s15;s8s12s13;s9;s7s23;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s30;/rC:4.2242,4.3918,0;2.4984,4.2134,0;4.1208,5.3916,0;2.395,5.2133,0;3.4124,3.8077,0;3.2057,5.8075,0;2.9108,.2372,0;.4993,2.5426,0;4.6127,1.9211,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.435,6.532,0;3.5152,2.813,0;-.3675,3.0413,0;-5.5682,6.0333,0;-1.2343,3.54,0;-4.7015,5.5347,0;-2.1011,4.0386,0;-3.8347,5.036,0;-2.9679,4.5373,0;3.618,1.8183,0;.5008,1.5426,0;5.1991,1.1111,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;5.021,2.8339,0;3.1029,6.8022,0;4.6803,4.1869,0;2.0938,3.9196,0;4.5267,5.6836,0;1.938,5.4161,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-6.1857,6.9654,0;-6.6844,6.0986,0;-6.8684,6.7813,0;3.0179,2.7616,0;4.0126,2.8644,0;-.6169,2.6079,0;-.1182,3.4747,0;-5.3189,6.4667,0;-5.8176,5.5999,0;-1.4836,3.1066,0;-.985,3.9733,0;-4.4521,5.968,0;-4.9508,5.1013,0;-2.3504,3.6052,0;-1.8518,4.472,0;-3.5853,5.4694,0;-4.084,4.6026,0;-3.2172,4.1039,0;-2.7185,4.9707,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;3.508,7.0954,0;
Duplicates	CHEMBL100142
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.sdf