CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101816 (1951)

Formula C₁₉H₂₇N₃O₄

MW 361.44

InChIKey NUCVZWUOEYXYTE-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 4

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 0.53

logP 2.1151

PSA 112.73

MR 101.921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.19781

PM7_Total_Energy_ev -4439.80986

PM7_Electronic_Energy_ev -38407.19149

PM7_Dipole_Debye 6.87424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 354.39

PM7_COSMO_Volue_cubic_ang 457.91

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.365120343918251

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

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

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

InChI 1/C19H27N3O4/c1-2-3-6-17(24)22-11-4-5-16(22)19(26)21-15(18(20)25)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12H2,1H3,(H2,20,25)(H,21,26)/f/h21H,20H2

InChI_3D 1S/C19H27N3O4/c1-2-3-6-17(24)22-11-4-5-16(22)19(26)21-15(18(20)25)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12H2,1H3,(H2,20,25)(H,21,26)/t15-,16-/m0/s1

AuxInfo 1/1/N:14,17,18,10,11,16,1,2,3,4,12,15,5,6,19,13,8,9,7,21,22,20,26,24,25,23/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;s5;s8;s14;s16s17;s9s15;s8s12s13;s9;s7s19;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;s21;s21;s22;s26;/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;-2.9679,4.5373,0;3.5152,2.813,0;-.3675,3.0413,0;-2.1011,4.0386,0;-1.2343,3.54,0;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;-3.2172,4.1039,0;-2.7185,4.9707,0;-3.4013,4.7866,0;3.0179,2.7616,0;4.0126,2.8644,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.985,3.9733,0;-1.4836,3.1066,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;3.508,7.0954,0;

Duplicates CHEMBL101816

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101816.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101816.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101816.sdf

Formula	C₁₉H₂₇N₃O₄
MW	361.44
InChIKey	NUCVZWUOEYXYTE-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	4
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	0.53
logP	2.1151
PSA	112.73
MR	101.921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.19781
PM7_Total_Energy_ev	-4439.80986
PM7_Electronic_Energy_ev	-38407.19149
PM7_Dipole_Debye	6.87424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	354.39
PM7_COSMO_Volue_cubic_ang	457.91
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.365120343918251
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-pentanoyl-pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)CCCC)O
Canonical_SMILES	CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
InChI	1/C19H27N3O4/c1-2-3-6-17(24)22-11-4-5-16(22)19(26)21-15(18(20)25)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12H2,1H3,(H2,20,25)(H,21,26)/f/h21H,20H2
InChI_3D	1S/C19H27N3O4/c1-2-3-6-17(24)22-11-4-5-16(22)19(26)21-15(18(20)25)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12H2,1H3,(H2,20,25)(H,21,26)/t15-,16-/m0/s1
AuxInfo	1/1/N:14,17,18,10,11,16,1,2,3,4,12,15,5,6,19,13,8,9,7,21,22,20,26,24,25,23/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;s5;s8;s14;s16s17;s9s15;s8s12s13;s9;s7s19;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;s21;s21;s22;s26;/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;-2.9679,4.5373,0;3.5152,2.813,0;-.3675,3.0413,0;-2.1011,4.0386,0;-1.2343,3.54,0;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;-3.2172,4.1039,0;-2.7185,4.9707,0;-3.4013,4.7866,0;3.0179,2.7616,0;4.0126,2.8644,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.985,3.9733,0;-1.4836,3.1066,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;3.508,7.0954,0;
Duplicates	CHEMBL101816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101816.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101816.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101816.sdf