CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106078_p0_t0 (6373)

Formula C₃₄H₃₅ClN₄O₂S

MW 599.19

InChIKey VKBUMNWFBCDRMF-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 11.75676

PM7_Total_Energy_ev -6426.96796

PM7_Electronic_Energy_ev -72388.39289

PM7_Dipole_Debye 4.64762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 516.69

PM7_COSMO_Volue_cubic_ang 737.49

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 2.8371124899919935

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

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C

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

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

AuxInfo 1/1/N:30,1,4,5,2,3,6,7,26,11,12,8,9,13,15,27,14,10,28,16,31,32,33,19,20,17,18,21,22,34,29,23,24,25,42,35,37,38,36,39,40,41/E:(3,4)(10,11)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;s6;d10;s7;;d8s10;d9s16s17;d11s12;s14d16;d13;d15s21;;;;;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:10.0174,-1.0442,0;1.2873,-4.9476,0;.6978,-4.1328,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.2823,-4.8422,0;1.1033,-3.2127,0;3.6893,-3.8256,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;4.1013,-2.9091,0;.4961,6.5477,0;2.5083,-2.1976,0;2.6947,-3.9294,0;2.1042,-3.1154,0;8.1822,-.2233,0;3.5107,-2.095,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;10.4738,-1.2484,0;1.0837,-5.4043,0;.2006,-4.1855,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.5752,-5.2474,0;.8103,-2.8076,0;3.9824,-4.2307,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;4.5987,-2.8579,0;.0642,6.7996,0;2.2141,-1.7933,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;

Duplicates CHEMBL106078_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106078_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106078_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106078_p0_t0.sdf

Formula	C₃₄H₃₅ClN₄O₂S
MW	599.19
InChIKey	VKBUMNWFBCDRMF-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	11.75676
PM7_Total_Energy_ev	-6426.96796
PM7_Electronic_Energy_ev	-72388.39289
PM7_Dipole_Debye	4.64762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	516.69
PM7_COSMO_Volue_cubic_ang	737.49
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	2.8371124899919935
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C
InChI	1/C34H35ClN4O2S/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/f/h37,42H
InChI_3D	1S/C34H35ClN4O2S/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
AuxInfo	1/1/N:30,1,4,5,2,3,6,7,26,11,12,8,9,13,15,27,14,10,28,16,31,32,33,19,20,17,18,21,22,34,29,23,24,25,42,35,37,38,36,39,40,41/E:(3,4)(10,11)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;s6;d10;s7;;d8s10;d9s16s17;d11s12;s14d16;d13;d15s21;;;;;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:10.0174,-1.0442,0;1.2873,-4.9476,0;.6978,-4.1328,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.2823,-4.8422,0;1.1033,-3.2127,0;3.6893,-3.8256,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;4.1013,-2.9091,0;.4961,6.5477,0;2.5083,-2.1976,0;2.6947,-3.9294,0;2.1042,-3.1154,0;8.1822,-.2233,0;3.5107,-2.095,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;10.4738,-1.2484,0;1.0837,-5.4043,0;.2006,-4.1855,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.5752,-5.2474,0;.8103,-2.8076,0;3.9824,-4.2307,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;4.5987,-2.8579,0;.0642,6.7996,0;2.2141,-1.7933,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;
Duplicates	CHEMBL106078_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106078_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106078_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106078_p0_t0.sdf