CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106106_p0_t0 (6408)

Formula C₃₆H₃₇ClN₄O₂S

MW 625.23

InChIKey DXCJHMJLWTYOCC-BLORYIRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 14

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 7.63

logP 6.8945

PSA 103.81

MR 185.165

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.68792

PM7_Total_Energy_ev -6699.36028

PM7_Electronic_Energy_ev -77876.64946

PM7_Dipole_Debye 2.019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 550.46

PM7_COSMO_Volue_cubic_ang 784.85

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.080859821088694

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

SMILES c1ccc(cc1)CN(C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C

Canonical_SMILES S/C(=NCc1ccccc1Cl)/N1CCC[C@H]1C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)C(c1ccccc1)c1ccccc1

InChI 1/C36H37ClN4O2S/c1-40(25-26-14-5-2-6-15-26)35(43)33(32(27-16-7-3-8-17-27)28-18-9-4-10-19-28)39-34(42)31-22-13-23-41(31)36(44)38-24-29-20-11-12-21-30(29)37/h2-12,14-21,31-33H,13,22-25H2,1H3,(H,38,44)(H,39,42)/f/h39,44H

InChI_3D 1S/C36H37ClN4O2S/c1-40(25-26-14-5-2-6-15-26)35(43)33(32(27-16-7-3-8-17-27)28-18-9-4-10-19-28)39-34(42)31-22-13-23-41(31)36(44)38-24-29-20-11-12-21-30(29)37/h2-12,14-21,31-33H,13,22-25H2,1H3,(H,38,44)(H,39,42)/t31-,33-/m0/s1

AuxInfo 1/1/N:32,1,2,3,4,5,6,7,8,9,10,11,28,12,13,14,15,16,17,18,19,29,30,33,34,20,21,22,23,24,31,35,36,25,26,27,44,37,39,40,38,41,42,43/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)(27,28)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;s28;s28;s25s29;;s23;s20;s21s22;s26s35;w27s33;s27s30s31;s25s36;s26s32s34;d25;d26;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s39;s43;/rC:7.6562,4.4503,0;5.6891,-3.1755,0;1.2037,-1.4193,0;7.658,3.4502,0;6.7921,4.9537,0;4.6891,-3.1773,0;6.1926,-2.3114,0;1.2019,-.4193,0;2.0678,-1.9228,0;.486,7.2926,0;1.3483,7.799,0;6.7869,2.9485,0;5.921,4.452,0;4.1874,-2.3063,0;5.6909,-1.4404,0;2.0729,.0824,0;2.9388,-1.4211,0;.4876,6.2926,0;2.2211,7.3003,0;5.914,3.4469,0;4.6858,-1.4334,0;2.9458,-.416,0;1.3603,5.7939,0;2.2315,6.2953,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3154,2.9497,0;1.3619,4.7939,0;5.0475,2.9478,0;3.8124,.0831,0;3.3133,.9497,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;4.1809,2.4487,0;1.3151,2.6838,0;5.0453,.9478,0;-.3687,3.7913,0;3.0998,5.7991,0;8.0894,4.6998,0;5.9386,-3.6088,0;.7704,-1.6688,0;8.0911,3.2004,0;6.7934,5.4537,0;4.4392,-3.6104,0;6.6926,-2.3127,0;.7687,-.1694,0;2.0665,-2.4228,0;.0519,7.5407,0;1.3454,8.299,0;6.7879,2.4485,0;5.489,4.7038,0;3.6874,-2.3072,0;5.9426,-1.0084,0;2.072,.5824,0;3.3708,-1.6728,0;.0553,6.0413,0;2.6522,7.5536,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.065,2.5169,0;3.5659,3.3824,0;2.8827,3.2001,0;.8619,4.7932,0;1.8619,4.7947,0;5.297,2.5145,0;4.7979,3.3811,0;4.2457,.3327,0;2.88,.7001,0;3.0647,2.249,0;-.3694,4.2913,0;

Duplicates CHEMBL106106_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106106_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106106_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106106_p0_t0.sdf

Formula	C₃₆H₃₇ClN₄O₂S
MW	625.23
InChIKey	DXCJHMJLWTYOCC-BLORYIRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	14
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	7.63
logP	6.8945
PSA	103.81
MR	185.165
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.68792
PM7_Total_Energy_ev	-6699.36028
PM7_Electronic_Energy_ev	-77876.64946
PM7_Dipole_Debye	2.019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	550.46
PM7_COSMO_Volue_cubic_ang	784.85
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.080859821088694
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-benzhydryl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN(C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C
Canonical_SMILES	S/C(=NCc1ccccc1Cl)/N1CCC[C@H]1C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)C(c1ccccc1)c1ccccc1
InChI	1/C36H37ClN4O2S/c1-40(25-26-14-5-2-6-15-26)35(43)33(32(27-16-7-3-8-17-27)28-18-9-4-10-19-28)39-34(42)31-22-13-23-41(31)36(44)38-24-29-20-11-12-21-30(29)37/h2-12,14-21,31-33H,13,22-25H2,1H3,(H,38,44)(H,39,42)/f/h39,44H
InChI_3D	1S/C36H37ClN4O2S/c1-40(25-26-14-5-2-6-15-26)35(43)33(32(27-16-7-3-8-17-27)28-18-9-4-10-19-28)39-34(42)31-22-13-23-41(31)36(44)38-24-29-20-11-12-21-30(29)37/h2-12,14-21,31-33H,13,22-25H2,1H3,(H,38,44)(H,39,42)/t31-,33-/m0/s1
AuxInfo	1/1/N:32,1,2,3,4,5,6,7,8,9,10,11,28,12,13,14,15,16,17,18,19,29,30,33,34,20,21,22,23,24,31,35,36,25,26,27,44,37,39,40,38,41,42,43/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)(27,28)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;s28;s28;s25s29;;s23;s20;s21s22;s26s35;w27s33;s27s30s31;s25s36;s26s32s34;d25;d26;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s39;s43;/rC:7.6562,4.4503,0;5.6891,-3.1755,0;1.2037,-1.4193,0;7.658,3.4502,0;6.7921,4.9537,0;4.6891,-3.1773,0;6.1926,-2.3114,0;1.2019,-.4193,0;2.0678,-1.9228,0;.486,7.2926,0;1.3483,7.799,0;6.7869,2.9485,0;5.921,4.452,0;4.1874,-2.3063,0;5.6909,-1.4404,0;2.0729,.0824,0;2.9388,-1.4211,0;.4876,6.2926,0;2.2211,7.3003,0;5.914,3.4469,0;4.6858,-1.4334,0;2.9458,-.416,0;1.3603,5.7939,0;2.2315,6.2953,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3154,2.9497,0;1.3619,4.7939,0;5.0475,2.9478,0;3.8124,.0831,0;3.3133,.9497,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;4.1809,2.4487,0;1.3151,2.6838,0;5.0453,.9478,0;-.3687,3.7913,0;3.0998,5.7991,0;8.0894,4.6998,0;5.9386,-3.6088,0;.7704,-1.6688,0;8.0911,3.2004,0;6.7934,5.4537,0;4.4392,-3.6104,0;6.6926,-2.3127,0;.7687,-.1694,0;2.0665,-2.4228,0;.0519,7.5407,0;1.3454,8.299,0;6.7879,2.4485,0;5.489,4.7038,0;3.6874,-2.3072,0;5.9426,-1.0084,0;2.072,.5824,0;3.3708,-1.6728,0;.0553,6.0413,0;2.6522,7.5536,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.065,2.5169,0;3.5659,3.3824,0;2.8827,3.2001,0;.8619,4.7932,0;1.8619,4.7947,0;5.297,2.5145,0;4.7979,3.3811,0;4.2457,.3327,0;2.88,.7001,0;3.0647,2.249,0;-.3694,4.2913,0;
Duplicates	CHEMBL106106_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106106_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106106_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106106_p0_t0.sdf