CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108575_p0_t0 (9191)

Formula C₂₉H₃₁BrN₄O₂S

MW 579.55

InChIKey LYGDCLHLVLCYKZ-OEBKJOATNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 5.5457

PSA 103.81

MR 159.119

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.09797

PM7_Total_Energy_ev -5714.51564

PM7_Electronic_Energy_ev -59915.41882

PM7_Dipole_Debye 2.41004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 472.76

PM7_COSMO_Volue_cubic_ang 658

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.117242909160598

OPENEYE_Name (1~{Z},2~{R})-2-[[(1~{R})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-(2-bromophenyl)pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=Nc4ccccc4Br)S

Canonical_SMILES O=C([C@H](NC(=O)[C@H]1CCCN1/C(=N/c1ccccc1Br)/S)Cc1ccccc1)N(Cc1ccccc1)C

InChI 1/C29H31BrN4O2S/c1-33(20-22-13-6-3-7-14-22)28(36)25(19-21-11-4-2-5-12-21)31-27(35)26-17-10-18-34(26)29(37)32-24-16-9-8-15-23(24)30/h2-9,11-16,25-26H,10,17-20H2,1H3,(H,31,35)(H,32,37)/f/h31,37H

InChI_3D 1S/C29H31BrN4O2S/c1-33(20-22-13-6-3-7-14-22)28(36)25(19-21-11-4-2-5-12-21)31-27(35)26-17-10-18-34(26)29(37)32-24-16-9-8-15-23(24)30/h2-9,11-16,25-26H,10,17-20H2,1H3,(H,31,35)(H,32,37)/t25-,26-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,8,7,22,9,10,11,12,14,13,23,24,27,28,15,16,18,17,29,25,19,20,21,37,32,30,33,31,34,35,36/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s16;s20s27;s17w21;s21s24s25;s19s29;s20s26s28;d19;d20;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s36;/rC:6.7885,2.9512,0;5.9166,-2.5583,0;6.7904,1.9511,0;5.9245,3.4546,0;5.9206,-1.5583,0;5.0515,-3.0599,0;2.2316,6.2953,0;1.3677,6.7991,0;5.9193,1.4495,0;5.0534,2.9529,0;5.0506,-1.0548,0;4.1815,-2.5564,0;2.2331,5.2953,0;.4965,6.2977,0;5.0464,1.9478,0;4.1767,-1.5512,0;1.3619,4.7939,0;.4891,5.2926,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;-.3687,3.7913,0;-.3776,4.7938,0;7.2218,3.2007,0;6.3494,-2.8088,0;7.2235,1.7013,0;5.9257,3.9546,0;6.3543,-1.3094,0;5.0517,-3.5599,0;2.665,6.5447,0;1.3692,7.2991,0;5.9203,.9495,0;4.6214,3.2047,0;5.0526,-.5548,0;3.749,-2.8072,0;2.6661,5.0453,0;.0646,6.5496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;3.0647,2.249,0;-.8013,3.5406,0;

Duplicates CHEMBL108575_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108575_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108575_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108575_p0_t0.sdf

Formula	C₂₉H₃₁BrN₄O₂S
MW	579.55
InChIKey	LYGDCLHLVLCYKZ-OEBKJOATNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	5.5457
PSA	103.81
MR	159.119
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.09797
PM7_Total_Energy_ev	-5714.51564
PM7_Electronic_Energy_ev	-59915.41882
PM7_Dipole_Debye	2.41004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	472.76
PM7_COSMO_Volue_cubic_ang	658
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.117242909160598
OPENEYE_Name	(1~{Z},2~{R})-2-[[(1~{R})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-(2-bromophenyl)pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=Nc4ccccc4Br)S
Canonical_SMILES	O=C([C@H](NC(=O)[C@H]1CCCN1/C(=N/c1ccccc1Br)/S)Cc1ccccc1)N(Cc1ccccc1)C
InChI	1/C29H31BrN4O2S/c1-33(20-22-13-6-3-7-14-22)28(36)25(19-21-11-4-2-5-12-21)31-27(35)26-17-10-18-34(26)29(37)32-24-16-9-8-15-23(24)30/h2-9,11-16,25-26H,10,17-20H2,1H3,(H,31,35)(H,32,37)/f/h31,37H
InChI_3D	1S/C29H31BrN4O2S/c1-33(20-22-13-6-3-7-14-22)28(36)25(19-21-11-4-2-5-12-21)31-27(35)26-17-10-18-34(26)29(37)32-24-16-9-8-15-23(24)30/h2-9,11-16,25-26H,10,17-20H2,1H3,(H,31,35)(H,32,37)/t25-,26-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,8,7,22,9,10,11,12,14,13,23,24,27,28,15,16,18,17,29,25,19,20,21,37,32,30,33,31,34,35,36/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s16;s20s27;s17w21;s21s24s25;s19s29;s20s26s28;d19;d20;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s36;/rC:6.7885,2.9512,0;5.9166,-2.5583,0;6.7904,1.9511,0;5.9245,3.4546,0;5.9206,-1.5583,0;5.0515,-3.0599,0;2.2316,6.2953,0;1.3677,6.7991,0;5.9193,1.4495,0;5.0534,2.9529,0;5.0506,-1.0548,0;4.1815,-2.5564,0;2.2331,5.2953,0;.4965,6.2977,0;5.0464,1.9478,0;4.1767,-1.5512,0;1.3619,4.7939,0;.4891,5.2926,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;-.3687,3.7913,0;-.3776,4.7938,0;7.2218,3.2007,0;6.3494,-2.8088,0;7.2235,1.7013,0;5.9257,3.9546,0;6.3543,-1.3094,0;5.0517,-3.5599,0;2.665,6.5447,0;1.3692,7.2991,0;5.9203,.9495,0;4.6214,3.2047,0;5.0526,-.5548,0;3.749,-2.8072,0;2.6661,5.0453,0;.0646,6.5496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;3.0647,2.249,0;-.8013,3.5406,0;
Duplicates	CHEMBL108575_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108575_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108575_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108575_p0_t0.sdf