CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101209 (1289)

Formula C₃₄H₄₂N₄O₅

MW 586.73

InChIKey JWBMLMOGAGQHTH-NHEIHEQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 5.7482

PSA 119.05

MR 170.037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.8151

PM7_Total_Energy_ev -6965.98105

PM7_Electronic_Energy_ev -69173.73788

PM7_Dipole_Debye 4.99663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 641.23

PM7_COSMO_Volue_cubic_ang 747.19

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.3276705815210863

OPENEYE_Name 3-[[2-[isopentyl-[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]acetyl]-(2-phenylethyl)amino]propanoic acid

SMILES c1ccc(cc1)CCN(C(=O)CN(C(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C)CCC(C)C)CCC(=O)O

Canonical_SMILES CC(CCN(C(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(=O)N(CCc1ccccc1)CCC(=O)O)C

InChI 1/C34H42N4O5/c1-25(2)17-20-38(24-32(40)37(22-19-33(41)42)21-18-27-10-5-4-6-11-27)31(39)23-28-13-15-29(16-14-28)35-34(43)36-30-12-8-7-9-26(30)3/h4-16,25H,17-24H2,1-3H3,(H,41,42)(H2,35,36,43)/f/h35-36,41H

InChI_3D 1S/C34H42N4O5/c1-25(2)17-20-38(24-32(40)37(22-19-33(41)42)21-18-27-10-5-4-6-11-27)31(39)23-28-13-15-29(16-14-28)35-34(43)36-30-12-8-7-9-26(30)3/h4-16,25H,17-24H2,1-3H3,(H,41,42)(H2,35,36,43)

AuxInfo 1/1/N:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,30,27,29,33,31,32,26,28,34,16,15,14,17,18,19,20,21,22,35,36,38,37,39,40,41,43,42/E:(1,2)(5,6)(10,11)(13,14)(15,16)(41,42)/F:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,30,27,29,33,31,32,26,28,34,16,15,14,17,18,19,20,21,22,35,36,38,37,39,40,43,41,42/E:(1,2)(5,6)(10,11)(13,14)(15,16)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;;s14s19;s15;s20;s21;;s27;s29;s30;s24s25s30;s17s22;s18s22;s19s28s33;s20s31s32;d19;d20;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;11.0598,1.3854,0;10.1952,1.8879,0;-.8675,1.5027,0;.8675,1.5027,0;11.0627,.3854,0;5.1947,3.0129,0;4.3272,1.5104,0;9.3247,1.3853,0;6.0653,2.5103,0;5.1978,1.0078,0;4.3301,2.5104,0;0,2.0104,0;10.1922,-.1172,0;6.0712,1.5052,0;9.3188,.3802,0;2.5981,3.5104,0;.866,5.5104,0;-2.5981,6.5104,0;6.9372,.0052,0;10.1952,-1.1172,0;4.6962,6.8764,0;6.0622,6.5104,0;3.4641,3.0104,0;0,3.0104,0;1.7321,5.0104,0;-1.7321,6.0104,0;4.3301,5.5104,0;0,4.0104,0;-.866,5.5104,0;3.4641,5.0104,0;5.1962,6.0104,0;6.9372,1.0052,0;7.8032,-.4948,0;2.5981,4.5104,0;0,5.0104,0;1.7321,3.0104,0;.866,6.5104,0;-2.5981,7.5104,0;6.0712,-.4948,0;-3.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;11.4928,1.6354,0;10.196,2.3879,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.4961,.136,0;5.194,3.5129,0;3.8938,1.261,0;8.8924,1.6366,0;6.4975,2.7616,0;5.1963,.5078,0;10.6952,-1.1157,0;9.6952,-1.1187,0;10.1966,-1.6172,0;4.2631,6.6264,0;5.1292,7.1264,0;4.4462,7.3094,0;5.8122,6.9434,0;6.3122,6.0774,0;6.4952,6.7604,0;3.7141,3.4434,0;3.2141,2.5774,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.4434,0;1.4821,4.5774,0;-1.4821,6.4434,0;-1.9821,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;-.5,4.0104,0;.5,4.0104,0;-.616,5.9434,0;-1.116,5.0774,0;3.7141,4.5774,0;3.2141,5.4434,0;5.4462,5.5774,0;7.3702,1.2552,0;7.8032,-.9948,0;-3.8971,6.2604,0;

Duplicates CHEMBL101209

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101209.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101209.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101209.sdf

Formula	C₃₄H₄₂N₄O₅
MW	586.73
InChIKey	JWBMLMOGAGQHTH-NHEIHEQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	5.7482
PSA	119.05
MR	170.037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.8151
PM7_Total_Energy_ev	-6965.98105
PM7_Electronic_Energy_ev	-69173.73788
PM7_Dipole_Debye	4.99663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	641.23
PM7_COSMO_Volue_cubic_ang	747.19
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.3276705815210863
OPENEYE_Name	3-[[2-[isopentyl-[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]acetyl]-(2-phenylethyl)amino]propanoic acid
SMILES	c1ccc(cc1)CCN(C(=O)CN(C(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C)CCC(C)C)CCC(=O)O
Canonical_SMILES	CC(CCN(C(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(=O)N(CCc1ccccc1)CCC(=O)O)C
InChI	1/C34H42N4O5/c1-25(2)17-20-38(24-32(40)37(22-19-33(41)42)21-18-27-10-5-4-6-11-27)31(39)23-28-13-15-29(16-14-28)35-34(43)36-30-12-8-7-9-26(30)3/h4-16,25H,17-24H2,1-3H3,(H,41,42)(H2,35,36,43)/f/h35-36,41H
InChI_3D	1S/C34H42N4O5/c1-25(2)17-20-38(24-32(40)37(22-19-33(41)42)21-18-27-10-5-4-6-11-27)31(39)23-28-13-15-29(16-14-28)35-34(43)36-30-12-8-7-9-26(30)3/h4-16,25H,17-24H2,1-3H3,(H,41,42)(H2,35,36,43)
AuxInfo	1/1/N:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,30,27,29,33,31,32,26,28,34,16,15,14,17,18,19,20,21,22,35,36,38,37,39,40,41,43,42/E:(1,2)(5,6)(10,11)(13,14)(15,16)(41,42)/F:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,30,27,29,33,31,32,26,28,34,16,15,14,17,18,19,20,21,22,35,36,38,37,39,40,43,41,42/E:(1,2)(5,6)(10,11)(13,14)(15,16)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;;s14s19;s15;s20;s21;;s27;s29;s30;s24s25s30;s17s22;s18s22;s19s28s33;s20s31s32;d19;d20;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;11.0598,1.3854,0;10.1952,1.8879,0;-.8675,1.5027,0;.8675,1.5027,0;11.0627,.3854,0;5.1947,3.0129,0;4.3272,1.5104,0;9.3247,1.3853,0;6.0653,2.5103,0;5.1978,1.0078,0;4.3301,2.5104,0;0,2.0104,0;10.1922,-.1172,0;6.0712,1.5052,0;9.3188,.3802,0;2.5981,3.5104,0;.866,5.5104,0;-2.5981,6.5104,0;6.9372,.0052,0;10.1952,-1.1172,0;4.6962,6.8764,0;6.0622,6.5104,0;3.4641,3.0104,0;0,3.0104,0;1.7321,5.0104,0;-1.7321,6.0104,0;4.3301,5.5104,0;0,4.0104,0;-.866,5.5104,0;3.4641,5.0104,0;5.1962,6.0104,0;6.9372,1.0052,0;7.8032,-.4948,0;2.5981,4.5104,0;0,5.0104,0;1.7321,3.0104,0;.866,6.5104,0;-2.5981,7.5104,0;6.0712,-.4948,0;-3.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;11.4928,1.6354,0;10.196,2.3879,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.4961,.136,0;5.194,3.5129,0;3.8938,1.261,0;8.8924,1.6366,0;6.4975,2.7616,0;5.1963,.5078,0;10.6952,-1.1157,0;9.6952,-1.1187,0;10.1966,-1.6172,0;4.2631,6.6264,0;5.1292,7.1264,0;4.4462,7.3094,0;5.8122,6.9434,0;6.3122,6.0774,0;6.4952,6.7604,0;3.7141,3.4434,0;3.2141,2.5774,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.4434,0;1.4821,4.5774,0;-1.4821,6.4434,0;-1.9821,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;-.5,4.0104,0;.5,4.0104,0;-.616,5.9434,0;-1.116,5.0774,0;3.7141,4.5774,0;3.2141,5.4434,0;5.4462,5.5774,0;7.3702,1.2552,0;7.8032,-.9948,0;-3.8971,6.2604,0;
Duplicates	CHEMBL101209
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101209.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101209.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101209.sdf