CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112044_s0_p7 (13166)

Formula C₃₁H₄₀N₄O₄S₂

MW 596.8

InChIKey DPYSMSBXSGBPHE-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 4.0472

PSA 163.43

MR 169.576

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.56815

PM7_Total_Energy_ev -6625.99338

PM7_Electronic_Energy_ev -75838.92239

PM7_Dipole_Debye 19.78197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.91

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 513.9

PM7_COSMO_Volue_cubic_ang 740.72

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 7.91

PM7_Energy_Gap_ev 6.464

PM7_Global_Hardness_ev 3.232

PM7_Global_Softness_ev 0.3094059405940594

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -0.808

PM7_Electrophilicity_ev 3.385470915841584

OPENEYE_Name (2~{S})-2-[[2-[(~{S})-[(2~{S},3~{R})-3-methyl-2-[[2-(4-pyridylsulfanyl)acetyl]amino]pentyl]-(1-naphthylmethyl)ammonio]acetyl]amino]-4-methylsulfanyl-butanoate

SMILES c1ccc2c(c1)cccc2C[NH+](CC(=O)NC(C(=O)[O-])CCSC)CC(C(C)CC)NC(=O)CSc3ccncc3

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)C[N@@H+](Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)CSc1ccncc1

InChI 1/C31H40N4O4S2/c1-4-22(2)28(34-30(37)21-41-25-12-15-32-16-13-25)19-35(20-29(36)33-27(31(38)39)14-17-40-3)18-24-10-7-9-23-8-5-6-11-26(23)24/h5-13,15-16,22,27-28H,4,14,17-21H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/f/h33-35H

InChI_3D 1S/C31H40N4O4S2/c1-4-22(2)28(34-30(37)21-41-25-12-15-32-16-13-25)19-35(20-29(36)33-27(31(38)39)14-17-40-3)18-24-10-7-9-23-8-5-6-11-26(23)24/h5-13,15-16,22,27-28H,4,14,17-21H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/p+1/t22-,27+,28-/m1/s1

AuxInfo 1/1/N:19,20,21,25,1,2,3,4,6,7,5,8,9,26,10,11,28,22,27,23,24,30,12,14,15,13,29,31,16,17,18,32,33,34,35,36,37,38,39,41,40/E:(12,13)(15,16)(38,39)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;d7s13;s8d9;;;;;;;s14;s16;s17;s19;;;s26;s18s26;s20s25;s27s30;s10d11;s16s29;s17s31;s22s23s27;d16;d17;d18;s18;s15s24;s21s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s34;s35;/rC:6.8468,-4.6519,0;5.9772,-4.1467,0;8.5903,-1.6461,0;7.7132,-4.1515,0;5.9741,-3.1412,0;8.5861,-2.651,0;7.7201,-1.1421,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.7194,-3.1498,0;6.8491,-2.6458,0;6.8457,-1.6429,0;;5.4641,1.4641,0;1.7321,-2,0;4.5981,3.6962,0;1.9641,-4.5981,0;3.8301,-3.366,0;8.9282,1.1962,0;5.3301,-.7679,0;4.9641,.5981,0;.866,-1.5,0;2.4641,-3.7321,0;6.3301,2.6962,0;3.9641,-1.134,0;7.1962,2.1962,0;5.4641,3.1962,0;2.9641,-2.866,0;3.4641,-2,0;0,2.0104,0;4.9641,2.3301,0;2.5981,-1.5,0;4.4641,-.2679,0;6.4641,1.4641,0;1.7321,-3,0;3.7321,3.1962,0;4.5981,4.6962,0;0,-1,0;8.0622,1.6962,0;6.8462,-5.1519,0;5.5442,-4.3968,0;9.024,-1.3974,0;8.1455,-4.4028,0;5.5417,-2.89,0;9.0184,-2.9022,0;7.7213,-.6421,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5311,-4.3481,0;2.3971,-4.8481,0;1.7141,-5.0311,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;8.6782,.7631,0;9.1782,1.6292,0;9.3612,.9462,0;5.5801,-.3349,0;5.0801,-1.201,0;4.5311,.8481,0;5.3971,.3481,0;.616,-1.933,0;1.116,-1.067,0;2.0311,-3.4821,0;2.8971,-3.9821,0;6.5801,3.1292,0;6.0801,2.2631,0;4.3971,-1.384,0;3.5311,-.884,0;6.9462,1.7631,0;7.4462,2.6292,0;5.7141,3.6292,0;2.5311,-2.616,0;3.8971,-2.25,0;4.4641,2.3301,0;2.5981,-1,0;4.0311,-.0179,0;

Duplicates CHEMBL112044_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p7.sdf

Formula	C₃₁H₄₀N₄O₄S₂
MW	596.8
InChIKey	DPYSMSBXSGBPHE-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	4.0472
PSA	163.43
MR	169.576
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.56815
PM7_Total_Energy_ev	-6625.99338
PM7_Electronic_Energy_ev	-75838.92239
PM7_Dipole_Debye	19.78197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.91
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	513.9
PM7_COSMO_Volue_cubic_ang	740.72
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	7.91
PM7_Energy_Gap_ev	6.464
PM7_Global_Hardness_ev	3.232
PM7_Global_Softness_ev	0.3094059405940594
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-0.808
PM7_Electrophilicity_ev	3.385470915841584
OPENEYE_Name	(2~{S})-2-[[2-[(~{S})-[(2~{S},3~{R})-3-methyl-2-[[2-(4-pyridylsulfanyl)acetyl]amino]pentyl]-(1-naphthylmethyl)ammonio]acetyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc2c(c1)cccc2C[NH+](CC(=O)NC(C(=O)[O-])CCSC)CC(C(C)CC)NC(=O)CSc3ccncc3
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)C[N@@H+](Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)CSc1ccncc1
InChI	1/C31H40N4O4S2/c1-4-22(2)28(34-30(37)21-41-25-12-15-32-16-13-25)19-35(20-29(36)33-27(31(38)39)14-17-40-3)18-24-10-7-9-23-8-5-6-11-26(23)24/h5-13,15-16,22,27-28H,4,14,17-21H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/f/h33-35H
InChI_3D	1S/C31H40N4O4S2/c1-4-22(2)28(34-30(37)21-41-25-12-15-32-16-13-25)19-35(20-29(36)33-27(31(38)39)14-17-40-3)18-24-10-7-9-23-8-5-6-11-26(23)24/h5-13,15-16,22,27-28H,4,14,17-21H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/p+1/t22-,27+,28-/m1/s1
AuxInfo	1/1/N:19,20,21,25,1,2,3,4,6,7,5,8,9,26,10,11,28,22,27,23,24,30,12,14,15,13,29,31,16,17,18,32,33,34,35,36,37,38,39,41,40/E:(12,13)(15,16)(38,39)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;d7s13;s8d9;;;;;;;s14;s16;s17;s19;;;s26;s18s26;s20s25;s27s30;s10d11;s16s29;s17s31;s22s23s27;d16;d17;d18;s18;s15s24;s21s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s34;s35;/rC:6.8468,-4.6519,0;5.9772,-4.1467,0;8.5903,-1.6461,0;7.7132,-4.1515,0;5.9741,-3.1412,0;8.5861,-2.651,0;7.7201,-1.1421,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.7194,-3.1498,0;6.8491,-2.6458,0;6.8457,-1.6429,0;;5.4641,1.4641,0;1.7321,-2,0;4.5981,3.6962,0;1.9641,-4.5981,0;3.8301,-3.366,0;8.9282,1.1962,0;5.3301,-.7679,0;4.9641,.5981,0;.866,-1.5,0;2.4641,-3.7321,0;6.3301,2.6962,0;3.9641,-1.134,0;7.1962,2.1962,0;5.4641,3.1962,0;2.9641,-2.866,0;3.4641,-2,0;0,2.0104,0;4.9641,2.3301,0;2.5981,-1.5,0;4.4641,-.2679,0;6.4641,1.4641,0;1.7321,-3,0;3.7321,3.1962,0;4.5981,4.6962,0;0,-1,0;8.0622,1.6962,0;6.8462,-5.1519,0;5.5442,-4.3968,0;9.024,-1.3974,0;8.1455,-4.4028,0;5.5417,-2.89,0;9.0184,-2.9022,0;7.7213,-.6421,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5311,-4.3481,0;2.3971,-4.8481,0;1.7141,-5.0311,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;8.6782,.7631,0;9.1782,1.6292,0;9.3612,.9462,0;5.5801,-.3349,0;5.0801,-1.201,0;4.5311,.8481,0;5.3971,.3481,0;.616,-1.933,0;1.116,-1.067,0;2.0311,-3.4821,0;2.8971,-3.9821,0;6.5801,3.1292,0;6.0801,2.2631,0;4.3971,-1.384,0;3.5311,-.884,0;6.9462,1.7631,0;7.4462,2.6292,0;5.7141,3.6292,0;2.5311,-2.616,0;3.8971,-2.25,0;4.4641,2.3301,0;2.5981,-1,0;4.0311,-.0179,0;
Duplicates	CHEMBL112044_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p7.sdf