CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103581_p0 (3688)

Formula C₂₇H₂₇Cl₂N₃O₂

MW 496.44

InChIKey VTUWWZYFAXSACB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.7891

PSA 75.43

MR 139.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.82335

PM7_Total_Energy_ev -5363.94452

PM7_Electronic_Energy_ev -50796.74186

PM7_Dipole_Debye 5.62414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 470.3

PM7_COSMO_Volue_cubic_ang 590.47

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.734388210479574

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-3,3-diphenyl-propanoyl]-~{N}-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc(ccc4Cl)Cl)N

Canonical_SMILES Clc1ccc(c(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)N)Cl

InChI 1/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/f/h31H

InChI_3D 1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,21,7,8,9,10,22,11,12,23,13,25,14,15,16,17,18,24,26,27,19,20,33,34,29,30,28,31,32/E:(1,2)(3,4,5,6)(8,9,10,11)(18,19)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13;s11d13;s12d16;;;;s21;s21;s19s22;s16;s14s15;s20s26;s20s23s24;s27;s19s25;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s29;s30;/rC:2.0052,7.9175,0;-3.1295,6.5333,0;1.0052,7.9189,0;2.5091,7.0537,0;-3.1308,5.5333,0;-2.2656,7.0371,0;.5039,7.0476,0;2.0078,6.1824,0;-2.2595,5.032,0;-1.3943,6.5359,0;4.8208,-1.65,0;3.8157,-1.6519,0;4.8176,.085,0;1.0027,6.1749,0;-1.3869,5.5307,0;3.8124,.0831,0;5.3167,-.7815,0;3.3063,-.7853,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3133,.9497,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3167,-.7797,0;2.3063,-.7872,0;2.2546,8.3509,0;-3.5629,6.7826,0;.7552,8.3519,0;3.0091,7.0552,0;-3.5638,5.2832,0;-2.2671,7.5371,0;.0039,7.0483,0;2.2597,5.7505,0;-2.2602,4.532,0;-.9624,6.7878,0;5.0723,-2.0822,0;3.5677,-2.0861,0;5.0674,.5181,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.88,.7001,0;3.7466,1.1992,0;.5634,4.4087,0;-.8021,4.0406,0;-.6167,2.4919,0;-1.3673,2.9237,0;3.0647,2.249,0;

Duplicates CHEMBL103581_p0;CHEMBL108183_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p0.sdf

Formula	C₂₇H₂₇Cl₂N₃O₂
MW	496.44
InChIKey	VTUWWZYFAXSACB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.7891
PSA	75.43
MR	139.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.82335
PM7_Total_Energy_ev	-5363.94452
PM7_Electronic_Energy_ev	-50796.74186
PM7_Dipole_Debye	5.62414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	470.3
PM7_COSMO_Volue_cubic_ang	590.47
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.734388210479574
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-3,3-diphenyl-propanoyl]-~{N}-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc(ccc4Cl)Cl)N
Canonical_SMILES	Clc1ccc(c(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)N)Cl
InChI	1/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/f/h31H
InChI_3D	1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,21,7,8,9,10,22,11,12,23,13,25,14,15,16,17,18,24,26,27,19,20,33,34,29,30,28,31,32/E:(1,2)(3,4,5,6)(8,9,10,11)(18,19)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13;s11d13;s12d16;;;;s21;s21;s19s22;s16;s14s15;s20s26;s20s23s24;s27;s19s25;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s29;s30;/rC:2.0052,7.9175,0;-3.1295,6.5333,0;1.0052,7.9189,0;2.5091,7.0537,0;-3.1308,5.5333,0;-2.2656,7.0371,0;.5039,7.0476,0;2.0078,6.1824,0;-2.2595,5.032,0;-1.3943,6.5359,0;4.8208,-1.65,0;3.8157,-1.6519,0;4.8176,.085,0;1.0027,6.1749,0;-1.3869,5.5307,0;3.8124,.0831,0;5.3167,-.7815,0;3.3063,-.7853,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3133,.9497,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3167,-.7797,0;2.3063,-.7872,0;2.2546,8.3509,0;-3.5629,6.7826,0;.7552,8.3519,0;3.0091,7.0552,0;-3.5638,5.2832,0;-2.2671,7.5371,0;.0039,7.0483,0;2.2597,5.7505,0;-2.2602,4.532,0;-.9624,6.7878,0;5.0723,-2.0822,0;3.5677,-2.0861,0;5.0674,.5181,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.88,.7001,0;3.7466,1.1992,0;.5634,4.4087,0;-.8021,4.0406,0;-.6167,2.4919,0;-1.3673,2.9237,0;3.0647,2.249,0;
Duplicates	CHEMBL103581_p0;CHEMBL108183_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p0.sdf