CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106754_p0_t0 (7158)

Formula C₃₀H₃₄N₄O₂S

MW 514.68

InChIKey UILHYIWDZUYMGB-HNBBIZMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

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 5.3

logP 4.6517

PSA 103.81

MR 155.668

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.89108

PM7_Total_Energy_ev -5655.23626

PM7_Electronic_Energy_ev -59217.41808

PM7_Dipole_Debye 3.2831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 476.26

PM7_COSMO_Volue_cubic_ang 653.03

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.8268362967304936

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

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4)S

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

InChI 1/C30H34N4O2S/c1-33(22-25-16-9-4-10-17-25)29(36)26(20-23-12-5-2-6-13-23)32-28(35)27-18-11-19-34(27)30(37)31-21-24-14-7-3-8-15-24/h2-10,12-17,26-27H,11,18-22H2,1H3,(H,31,37)(H,32,35)/f/h32,37H

InChI_3D 1S/C30H34N4O2S/c1-33(22-25-16-9-4-10-17-25)29(36)26(20-23-12-5-2-6-13-23)32-28(35)27-18-11-19-34(27)30(37)31-21-24-14-7-3-8-15-24/h2-10,12-17,26-27H,11,18-22H2,1H3,(H,31,37)(H,32,35)/t26-,27-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,9,22,10,11,12,13,14,15,23,24,27,28,29,16,17,18,30,25,19,20,21,31,33,34,32,35,36,37/E:(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s22;s22;s19s23;;s16;s17;s18;s20s27;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s37;/rC:2.6899,-3.9302,0;1.3584,7.0543,0;10.0174,-1.0442,0;2.1011,-3.1218,0;3.6849,-3.8303,0;2.2267,6.5581,0;.4917,6.5555,0;9.209,-1.633,0;9.9174,-.0492,0;2.5116,-2.2042,0;4.0953,-2.9127,0;2.2282,5.5529,0;.4932,5.5503,0;8.2914,-1.2225,0;8.9999,.3613,0;3.5107,-2.095,0;1.3615,5.0439,0;8.1822,-.2233,0;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;2.4857,-4.3866,0;1.3576,7.5543,0;10.4738,-1.2484,0;1.6038,-3.1739,0;3.9775,-4.2357,0;2.6589,6.8094,0;.0586,6.8055,0;9.2611,-2.1302,0;10.3229,.2434,0;2.2172,-1.8001,0;4.5928,-2.8628,0;2.6623,5.3049,0;.0598,5.3009,0;7.8873,-1.5169,0;8.9499,.8588,0;.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 CHEMBL106754_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106754_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106754_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106754_p0_t0.sdf

Formula	C₃₀H₃₄N₄O₂S
MW	514.68
InChIKey	UILHYIWDZUYMGB-HNBBIZMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
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	5.3
logP	4.6517
PSA	103.81
MR	155.668
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.89108
PM7_Total_Energy_ev	-5655.23626
PM7_Electronic_Energy_ev	-59217.41808
PM7_Dipole_Debye	3.2831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	476.26
PM7_COSMO_Volue_cubic_ang	653.03
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.8268362967304936
OPENEYE_Name	(1~{Z},2~{S})-~{N}-benzyl-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4)S
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1)/S)Cc1ccccc1)N(Cc1ccccc1)C
InChI	1/C30H34N4O2S/c1-33(22-25-16-9-4-10-17-25)29(36)26(20-23-12-5-2-6-13-23)32-28(35)27-18-11-19-34(27)30(37)31-21-24-14-7-3-8-15-24/h2-10,12-17,26-27H,11,18-22H2,1H3,(H,31,37)(H,32,35)/f/h32,37H
InChI_3D	1S/C30H34N4O2S/c1-33(22-25-16-9-4-10-17-25)29(36)26(20-23-12-5-2-6-13-23)32-28(35)27-18-11-19-34(27)30(37)31-21-24-14-7-3-8-15-24/h2-10,12-17,26-27H,11,18-22H2,1H3,(H,31,37)(H,32,35)/t26-,27-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,9,22,10,11,12,13,14,15,23,24,27,28,29,16,17,18,30,25,19,20,21,31,33,34,32,35,36,37/E:(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s22;s22;s19s23;;s16;s17;s18;s20s27;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s37;/rC:2.6899,-3.9302,0;1.3584,7.0543,0;10.0174,-1.0442,0;2.1011,-3.1218,0;3.6849,-3.8303,0;2.2267,6.5581,0;.4917,6.5555,0;9.209,-1.633,0;9.9174,-.0492,0;2.5116,-2.2042,0;4.0953,-2.9127,0;2.2282,5.5529,0;.4932,5.5503,0;8.2914,-1.2225,0;8.9999,.3613,0;3.5107,-2.095,0;1.3615,5.0439,0;8.1822,-.2233,0;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;2.4857,-4.3866,0;1.3576,7.5543,0;10.4738,-1.2484,0;1.6038,-3.1739,0;3.9775,-4.2357,0;2.6589,6.8094,0;.0586,6.8055,0;9.2611,-2.1302,0;10.3229,.2434,0;2.2172,-1.8001,0;4.5928,-2.8628,0;2.6623,5.3049,0;.0598,5.3009,0;7.8873,-1.5169,0;8.9499,.8588,0;.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	CHEMBL106754_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106754_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106754_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106754_p0_t0.sdf