CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101585_p0 (1683)

Formula C₂₄H₂₈N₆O₂

MW 432.52

InChIKey HBYFSEDQMHZTES-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.8637

PSA 106.14

MR 124.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.18188

PM7_Total_Energy_ev -5032.63967

PM7_Electronic_Energy_ev -45503.93436

PM7_Dipole_Debye 4.4464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 444.05

PM7_COSMO_Volue_cubic_ang 537.91

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 3.153667924987823

OPENEYE_Name 2-[(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]pyrrolidin-2-yl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3ccccc3n4cncn4)N

Canonical_SMILES O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccccc1n1ncnc1

InChI 1/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/f/h27H

InChI_3D 1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,17,6,7,8,18,9,19,21,23,22,10,11,12,13,20,24,14,16,15,29,25,30,26,28,27,32,31/E:(2,3)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;;;;s17;s17;s18;s12;s13;s16s20;s15s21;s10d11;d10;s11s14s26;s15s19s20;s24;s16s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;/rC:9.7407,-.7266,0;8.8771,-1.2307,0;9.7417,.2735,0;-.5064,5.303,0;-1.3732,4.8042,0;8.0056,-.7298,0;8.8703,.7744,0;.3618,4.8068,0;-1.3716,3.799,0;;-1.308,.9518,0;7.9978,.2754,0;.3633,3.8016,0;-.5034,3.2926,0;5.3969,1.7705,0;2.9636,3.3133,0;2.8016,-.3161,0;2.2979,.5495,0;3.7784,-.1023,0;2.9637,1.2977,0;7.1308,.7737,0;1.2316,3.3055,0;3.8319,2.8172,0;6.2638,1.2721,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;3.883,.8926,0;6.7622,2.1391,0;2.0999,2.8094,0;5.395,2.7704,0;2.9592,4.3133,0;10.1742,-.9757,0;8.8787,-1.7307,0;10.1746,.5237,0;-.5072,5.803,0;-1.8062,5.0541,0;7.5738,-.9818,0;8.8708,1.2744,0;.7941,5.0581,0;-1.805,3.5496,0;.2934,-.4049,0;-1.7836,1.1061,0;2.3457,-.5214,0;2.9585,-.7908,0;1.9614,.9194,0;1.8946,.2539,0;3.8326,-.5994,0;4.2784,-.1013,0;2.5577,1.5895,0;6.8816,.3402,0;7.38,1.2072,0;1.4797,3.7396,0;.9835,2.8714,0;4.08,3.2513,0;4.266,2.5691,0;6.0147,.8386,0;6.5114,2.5716,0;7.2622,2.14,0;2.1021,2.3094,0;

Duplicates CHEMBL101585_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p0.sdf

Formula	C₂₄H₂₈N₆O₂
MW	432.52
InChIKey	HBYFSEDQMHZTES-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.8637
PSA	106.14
MR	124.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.18188
PM7_Total_Energy_ev	-5032.63967
PM7_Electronic_Energy_ev	-45503.93436
PM7_Dipole_Debye	4.4464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	444.05
PM7_COSMO_Volue_cubic_ang	537.91
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	3.153667924987823
OPENEYE_Name	2-[(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]pyrrolidin-2-yl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3ccccc3n4cncn4)N
Canonical_SMILES	O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccccc1n1ncnc1
InChI	1/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/f/h27H
InChI_3D	1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,17,6,7,8,18,9,19,21,23,22,10,11,12,13,20,24,14,16,15,29,25,30,26,28,27,32,31/E:(2,3)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;;;;s17;s17;s18;s12;s13;s16s20;s15s21;s10d11;d10;s11s14s26;s15s19s20;s24;s16s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;/rC:9.7407,-.7266,0;8.8771,-1.2307,0;9.7417,.2735,0;-.5064,5.303,0;-1.3732,4.8042,0;8.0056,-.7298,0;8.8703,.7744,0;.3618,4.8068,0;-1.3716,3.799,0;;-1.308,.9518,0;7.9978,.2754,0;.3633,3.8016,0;-.5034,3.2926,0;5.3969,1.7705,0;2.9636,3.3133,0;2.8016,-.3161,0;2.2979,.5495,0;3.7784,-.1023,0;2.9637,1.2977,0;7.1308,.7737,0;1.2316,3.3055,0;3.8319,2.8172,0;6.2638,1.2721,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;3.883,.8926,0;6.7622,2.1391,0;2.0999,2.8094,0;5.395,2.7704,0;2.9592,4.3133,0;10.1742,-.9757,0;8.8787,-1.7307,0;10.1746,.5237,0;-.5072,5.803,0;-1.8062,5.0541,0;7.5738,-.9818,0;8.8708,1.2744,0;.7941,5.0581,0;-1.805,3.5496,0;.2934,-.4049,0;-1.7836,1.1061,0;2.3457,-.5214,0;2.9585,-.7908,0;1.9614,.9194,0;1.8946,.2539,0;3.8326,-.5994,0;4.2784,-.1013,0;2.5577,1.5895,0;6.8816,.3402,0;7.38,1.2072,0;1.4797,3.7396,0;.9835,2.8714,0;4.08,3.2513,0;4.266,2.5691,0;6.0147,.8386,0;6.5114,2.5716,0;7.2622,2.14,0;2.1021,2.3094,0;
Duplicates	CHEMBL101585_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p0.sdf