CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108842 (9467)

Formula C₂₄H₂₅N₃O₅

MW 435.48

InChIKey QIEPHWUEHNPMJF-QXSWTRGNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.5597

PSA 141.75

MR 117.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.31126

PM7_Total_Energy_ev -5319.7764

PM7_Electronic_Energy_ev -47906.11238

PM7_Dipole_Debye 1.90354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 415.81

PM7_COSMO_Volue_cubic_ang 528.19

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.7930864756158873

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxo-butanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3ccccc3c2)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccc2c(c1)cccc2)O

InChI 1/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/f/h26-27H,25H2

InChI_3D 1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,9,10,6,7,11,8,12,21,20,15,16,13,14,22,23,24,18,17,19,25,26,27,31,29,28,30,32/E:(2,3)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;s16;s17s21;s18s20;s19s22;s18;s17s23;s19;d17;d18;d19;s24;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;s31;s32;/rC:10.6783,2.283,0;;0,1.0057,0;10.6815,1.283,0;9.8136,2.7853,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.8111,.7801,0;8.9432,2.2825,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;8.9375,1.2773,0;3.4735,1.0079,0;5.7055,1.1425,0;7.706,-.589,0;5.5709,3.3745,0;8.0716,.7771,0;4.3394,1.5081,0;5.2053,2.0084,0;7.2057,.2769,0;6.0712,2.5086,0;7.2062,-1.4552,0;6.7055,1.1427,0;4.5709,3.3742,0;5.2057,.2763,0;8.706,-.5888,0;6.0707,4.2407,0;6.9371,3.0088,0;4.0707,4.2401,0;11.1113,2.5331,0;-.4327,-.2506,0;-.4337,1.2544,0;11.1149,1.0337,0;9.8142,3.2853,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.8127,.2801,0;8.5108,2.5336,0;3.9078,-.2479,0;2.5999,2.0124,0;8.3218,.3441,0;7.8215,1.21,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;6.7728,.0267,0;6.3213,2.0757,0;6.7062,-1.4553,0;7.4563,-1.8881,0;6.9554,1.5758,0;4.3211,2.9411,0;6.9369,3.5088,0;4.3206,4.6732,0;

Duplicates CHEMBL108842

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108842.sdf

Formula	C₂₄H₂₅N₃O₅
MW	435.48
InChIKey	QIEPHWUEHNPMJF-QXSWTRGNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.5597
PSA	141.75
MR	117.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.31126
PM7_Total_Energy_ev	-5319.7764
PM7_Electronic_Energy_ev	-47906.11238
PM7_Dipole_Debye	1.90354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	415.81
PM7_COSMO_Volue_cubic_ang	528.19
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.7930864756158873
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxo-butanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3ccccc3c2)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccc2c(c1)cccc2)O
InChI	1/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/f/h26-27H,25H2
InChI_3D	1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,9,10,6,7,11,8,12,21,20,15,16,13,14,22,23,24,18,17,19,25,26,27,31,29,28,30,32/E:(2,3)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;s16;s17s21;s18s20;s19s22;s18;s17s23;s19;d17;d18;d19;s24;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;s31;s32;/rC:10.6783,2.283,0;;0,1.0057,0;10.6815,1.283,0;9.8136,2.7853,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.8111,.7801,0;8.9432,2.2825,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;8.9375,1.2773,0;3.4735,1.0079,0;5.7055,1.1425,0;7.706,-.589,0;5.5709,3.3745,0;8.0716,.7771,0;4.3394,1.5081,0;5.2053,2.0084,0;7.2057,.2769,0;6.0712,2.5086,0;7.2062,-1.4552,0;6.7055,1.1427,0;4.5709,3.3742,0;5.2057,.2763,0;8.706,-.5888,0;6.0707,4.2407,0;6.9371,3.0088,0;4.0707,4.2401,0;11.1113,2.5331,0;-.4327,-.2506,0;-.4337,1.2544,0;11.1149,1.0337,0;9.8142,3.2853,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.8127,.2801,0;8.5108,2.5336,0;3.9078,-.2479,0;2.5999,2.0124,0;8.3218,.3441,0;7.8215,1.21,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;6.7728,.0267,0;6.3213,2.0757,0;6.7062,-1.4553,0;7.4563,-1.8881,0;6.9554,1.5758,0;4.3211,2.9411,0;6.9369,3.5088,0;4.3206,4.6732,0;
Duplicates	CHEMBL108842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108842.sdf