CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108676_p0_t0 (9294)

Formula C₃₄H₃₅ClN₄O₂S

MW 599.19

InChIKey XRKJXJABWKMSDY-WFWSDZKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.97

logP 6.4583

PSA 103.81

MR 178.184

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.86994

PM7_Total_Energy_ev -6427.0372

PM7_Electronic_Energy_ev -74288.19151

PM7_Dipole_Debye 3.25085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 501.45

PM7_COSMO_Volue_cubic_ang 741.61

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 3.245179025570145

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

SMILES c1ccc(cc1)CN(C(=O)C(Cc2cccc3c2cccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C

Canonical_SMILES O=C([C@H](Cc1cccc2c1cccc2)NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N(Cc1ccccc1)C

InChI 1/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/f/h37,42H

InChI_3D 1S/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1

AuxInfo 1/1/N:30,1,4,5,2,6,3,7,8,26,12,13,9,14,11,15,10,16,27,28,31,32,33,19,17,20,21,18,22,34,29,23,24,25,42,35,37,38,36,39,40,41/E:(3,4)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;s2;s3;d8;s4;d5;s6;s8;s7;d9s11;d10s17;d12s13;d15s18;d14;d16s21;;;;;s26;s26;s23s27;;s20;s21;s19;s24s31;w25s32;s25s28s29;s23s34;s24s30s33;d23;d24;s25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s41;/rC:5.9166,-2.5583,0;5.0508,4.9567,0;4.1806,4.4525,0;5.9206,-1.5583,0;5.0515,-3.0599,0;2.2301,7.2953,0;1.3662,7.7991,0;6.7911,1.9492,0;5.9166,4.4554,0;4.1764,3.447,0;6.7879,2.954,0;5.0506,-1.0548,0;4.1815,-2.5564,0;2.2316,6.2953,0;5.9203,1.446,0;.495,7.2977,0;5.9217,3.4538,0;5.0509,2.9506,0;4.1767,-1.5512,0;5.0464,1.9478,0;1.3603,5.7939,0;.4876,6.2926,0;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;1.3619,4.7939,0;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;-.3791,5.7938,0;6.3494,-2.8088,0;5.0507,5.4567,0;3.7479,4.7031,0;6.3543,-1.3094,0;5.0517,-3.5599,0;2.6635,7.5447,0;1.3676,8.2991,0;7.2245,1.6999,0;6.3491,4.7062,0;3.7438,3.1963,0;7.2205,3.2048,0;5.0526,-.5548,0;3.749,-2.8072,0;2.6646,6.0453,0;5.9209,.946,0;.0631,7.5496,0;.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;1.8619,4.7947,0;.8619,4.7932,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;3.0647,2.249,0;-.8013,3.5406,0;

Duplicates CHEMBL108676_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108676_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108676_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108676_p0_t0.sdf

Formula	C₃₄H₃₅ClN₄O₂S
MW	599.19
InChIKey	XRKJXJABWKMSDY-WFWSDZKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.97
logP	6.4583
PSA	103.81
MR	178.184
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.86994
PM7_Total_Energy_ev	-6427.0372
PM7_Electronic_Energy_ev	-74288.19151
PM7_Dipole_Debye	3.25085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	501.45
PM7_COSMO_Volue_cubic_ang	741.61
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	3.245179025570145
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-(1-naphthylmethyl)-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2cccc3c2cccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C
Canonical_SMILES	O=C([C@H](Cc1cccc2c1cccc2)NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N(Cc1ccccc1)C
InChI	1/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/f/h37,42H
InChI_3D	1S/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
AuxInfo	1/1/N:30,1,4,5,2,6,3,7,8,26,12,13,9,14,11,15,10,16,27,28,31,32,33,19,17,20,21,18,22,34,29,23,24,25,42,35,37,38,36,39,40,41/E:(3,4)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;s2;s3;d8;s4;d5;s6;s8;s7;d9s11;d10s17;d12s13;d15s18;d14;d16s21;;;;;s26;s26;s23s27;;s20;s21;s19;s24s31;w25s32;s25s28s29;s23s34;s24s30s33;d23;d24;s25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s41;/rC:5.9166,-2.5583,0;5.0508,4.9567,0;4.1806,4.4525,0;5.9206,-1.5583,0;5.0515,-3.0599,0;2.2301,7.2953,0;1.3662,7.7991,0;6.7911,1.9492,0;5.9166,4.4554,0;4.1764,3.447,0;6.7879,2.954,0;5.0506,-1.0548,0;4.1815,-2.5564,0;2.2316,6.2953,0;5.9203,1.446,0;.495,7.2977,0;5.9217,3.4538,0;5.0509,2.9506,0;4.1767,-1.5512,0;5.0464,1.9478,0;1.3603,5.7939,0;.4876,6.2926,0;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;1.3619,4.7939,0;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;-.3791,5.7938,0;6.3494,-2.8088,0;5.0507,5.4567,0;3.7479,4.7031,0;6.3543,-1.3094,0;5.0517,-3.5599,0;2.6635,7.5447,0;1.3676,8.2991,0;7.2245,1.6999,0;6.3491,4.7062,0;3.7438,3.1963,0;7.2205,3.2048,0;5.0526,-.5548,0;3.749,-2.8072,0;2.6646,6.0453,0;5.9209,.946,0;.0631,7.5496,0;.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;1.8619,4.7947,0;.8619,4.7932,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;3.0647,2.249,0;-.8013,3.5406,0;
Duplicates	CHEMBL108676_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108676_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108676_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108676_p0_t0.sdf