CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108771_p0 (9395)

Formula C₂₆H₃₉ClN₄O₃

MW 491.07

InChIKey OQSSNFYWAFZEHG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.0738

PSA 81.75

MR 139.433

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.54809

PM7_Total_Energy_ev -5619.20791

PM7_Electronic_Energy_ev -56758.39745

PM7_Dipole_Debye 8.21844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 486.05

PM7_COSMO_Volue_cubic_ang 622.23

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.608524059570428

OPENEYE_Name (2~{S})-~{N}-[(2-chlorophenyl)methyl]-1-[(2~{R})-2-cyclohexyl-2-[[2-(diethylamino)-2-oxo-ethyl]amino]acetyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)NCC(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1)CC

InChI 1/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1

AuxInfo 1/1/N:20,21,24,25,10,11,12,1,2,13,15,16,3,4,14,17,22,23,19,5,6,18,9,26,7,8,34,29,28,30,27,33,31,32/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;;;s5;s9;s20;s21;s8s19;s8s17s18;s7s22;s23s26;s9s24s25;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:3.8053,-1.652,0;4.8053,-1.6589,0;3.3063,-.7854,0;5.3114,-.7904,0;3.8124,.0831,0;4.8175,.085,0;1.8142,1.8173,0;.4981,3.2926,0;-.8726,6.3886,0;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;1.626,7.2584,0;-1.3766,8.9859,0;3.3133,.9497,0;-.3713,5.5233,0;.626,7.2569,0;-.8753,8.1206,0;-.3687,3.7913,0;.5008,1.5426,0;2.8142,1.8162,0;.13,4.6581,0;-.374,7.2554,0;1.3151,2.6838,0;1.3634,3.7939,0;-1.8726,6.3871,0;5.321,.949,0;3.5536,-2.084,0;5.053,-2.0933,0;2.8063,-.7841,0;5.8114,-.7939,0;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;1.6268,6.7584,0;1.6253,7.7584,0;2.126,7.2592,0;-.944,9.2366,0;-1.8092,8.7352,0;-1.6273,9.4185,0;2.88,.7001,0;3.7466,1.1992,0;-.8039,5.2727,0;.0613,5.774,0;.6253,7.7569,0;.6268,6.7569,0;-1.3079,7.87,0;-.4427,8.3713,0;-.618,3.3579,0;3.0647,2.249,0;.63,4.6588,0;

Duplicates CHEMBL108771_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p0.sdf

Formula	C₂₆H₃₉ClN₄O₃
MW	491.07
InChIKey	OQSSNFYWAFZEHG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.0738
PSA	81.75
MR	139.433
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.54809
PM7_Total_Energy_ev	-5619.20791
PM7_Electronic_Energy_ev	-56758.39745
PM7_Dipole_Debye	8.21844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	486.05
PM7_COSMO_Volue_cubic_ang	622.23
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.608524059570428
OPENEYE_Name	(2~{S})-~{N}-[(2-chlorophenyl)methyl]-1-[(2~{R})-2-cyclohexyl-2-[[2-(diethylamino)-2-oxo-ethyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)NCC(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1)CC
InChI	1/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1
AuxInfo	1/1/N:20,21,24,25,10,11,12,1,2,13,15,16,3,4,14,17,22,23,19,5,6,18,9,26,7,8,34,29,28,30,27,33,31,32/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;;;s5;s9;s20;s21;s8s19;s8s17s18;s7s22;s23s26;s9s24s25;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:3.8053,-1.652,0;4.8053,-1.6589,0;3.3063,-.7854,0;5.3114,-.7904,0;3.8124,.0831,0;4.8175,.085,0;1.8142,1.8173,0;.4981,3.2926,0;-.8726,6.3886,0;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;1.626,7.2584,0;-1.3766,8.9859,0;3.3133,.9497,0;-.3713,5.5233,0;.626,7.2569,0;-.8753,8.1206,0;-.3687,3.7913,0;.5008,1.5426,0;2.8142,1.8162,0;.13,4.6581,0;-.374,7.2554,0;1.3151,2.6838,0;1.3634,3.7939,0;-1.8726,6.3871,0;5.321,.949,0;3.5536,-2.084,0;5.053,-2.0933,0;2.8063,-.7841,0;5.8114,-.7939,0;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;1.6268,6.7584,0;1.6253,7.7584,0;2.126,7.2592,0;-.944,9.2366,0;-1.8092,8.7352,0;-1.6273,9.4185,0;2.88,.7001,0;3.7466,1.1992,0;-.8039,5.2727,0;.0613,5.774,0;.6253,7.7569,0;.6268,6.7569,0;-1.3079,7.87,0;-.4427,8.3713,0;-.618,3.3579,0;3.0647,2.249,0;.63,4.6588,0;
Duplicates	CHEMBL108771_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p0.sdf