CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112044_s0_p0 (13165)

Formula C₃₁H₄₀N₄O₄S₂

MW 596.8

InChIKey DPYSMSBXSGBPHE-LPPCLAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 3

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 1.62

logP 5.4643

PSA 162.23

MR 168.318

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.00599

PM7_Total_Energy_ev -6627.45127

PM7_Electronic_Energy_ev -75562.61518

PM7_Dipole_Debye 8.26711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 518.32

PM7_COSMO_Volue_cubic_ang 751.64

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 2.945420924574209

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

SMILES c1ccc2c(c1)cccc2CN(CC(=O)NC(C(=O)O)CCSC)CC(C(C)CC)NC(=O)CSc3ccncc3

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)CN(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/h33-34,38H

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)/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:19,20,21,25,1,2,3,4,6,7,5,8,9,26,10,11,28,22,27,23,24,30,12,14,15,13,29,31,16,17,18,32,33,34,35,36,37,39,38,41,40/E:(12,13)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-7.9695,2.3373,0;-6.9639,2.3346,0;-7.9766,-1.1375,0;-8.4697,1.4707,0;-6.4584,1.4653,0;-8.4754,-.2652,0;-6.9709,-1.1389,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.9742,.6002,0;-6.9685,.5988,0;-6.4641,-.268,0;;-3.4641,1.4641,0;-1.7321,-2,0;-2.9641,4.0622,0;-4.6962,-3.866,0;-2.4641,-3.7321,0;-6.9282,5.1962,0;-5.4641,-.268,0;-3.9641,.5981,0;-.866,-1.5,0;-3.8301,-3.366,0;-4.3301,3.6962,0;-3.9641,-1.134,0;-5.1962,4.1962,0;-3.4641,3.1962,0;-2.9641,-2.866,0;-3.4641,-2,0;0,2.0104,0;-3.9641,2.3301,0;-2.5981,-1.5,0;-4.4641,-.2679,0;-2.4641,1.4641,0;-1.7321,-3,0;-1.9641,4.0622,0;-3.4641,4.9282,0;0,-1,0;-6.0622,4.6962,0;-8.219,2.7706,0;-6.7139,2.7677,0;-8.2278,-1.5698,0;-8.9697,1.4722,0;-5.9584,1.464,0;-8.9754,-.2638,0;-6.722,-1.5725,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4462,-4.299,0;-4.9462,-3.433,0;-5.1292,-4.116,0;-2.8971,-3.9821,0;-2.0311,-3.4821,0;-2.2141,-4.1651,0;-6.6782,5.6292,0;-7.1782,4.7631,0;-7.3612,5.4462,0;-5.4641,.232,0;-5.4641,-.768,0;-3.5311,.3481,0;-4.3971,.8481,0;-.616,-1.933,0;-1.116,-1.067,0;-3.5801,-3.799,0;-4.0801,-2.933,0;-4.0801,4.1292,0;-4.5801,3.2631,0;-4.3971,-1.384,0;-3.5311,-.884,0;-5.4462,3.7631,0;-4.9462,4.6292,0;-3.0311,2.9462,0;-2.5311,-2.616,0;-3.8971,-2.25,0;-4.4641,2.3301,0;-2.5981,-1,0;-3.2141,5.3612,0;

Duplicates CHEMBL112044_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p0.sdf

Formula	C₃₁H₄₀N₄O₄S₂
MW	596.8
InChIKey	DPYSMSBXSGBPHE-LPPCLAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	3
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	1.62
logP	5.4643
PSA	162.23
MR	168.318
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.00599
PM7_Total_Energy_ev	-6627.45127
PM7_Electronic_Energy_ev	-75562.61518
PM7_Dipole_Debye	8.26711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	518.32
PM7_COSMO_Volue_cubic_ang	751.64
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	2.945420924574209
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S},3~{R})-3-methyl-2-[[2-(4-pyridylsulfanyl)acetyl]amino]pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc2c(c1)cccc2CN(CC(=O)NC(C(=O)O)CCSC)CC(C(C)CC)NC(=O)CSc3ccncc3
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)CN(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/h33-34,38H
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)/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:19,20,21,25,1,2,3,4,6,7,5,8,9,26,10,11,28,22,27,23,24,30,12,14,15,13,29,31,16,17,18,32,33,34,35,36,37,39,38,41,40/E:(12,13)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-7.9695,2.3373,0;-6.9639,2.3346,0;-7.9766,-1.1375,0;-8.4697,1.4707,0;-6.4584,1.4653,0;-8.4754,-.2652,0;-6.9709,-1.1389,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.9742,.6002,0;-6.9685,.5988,0;-6.4641,-.268,0;;-3.4641,1.4641,0;-1.7321,-2,0;-2.9641,4.0622,0;-4.6962,-3.866,0;-2.4641,-3.7321,0;-6.9282,5.1962,0;-5.4641,-.268,0;-3.9641,.5981,0;-.866,-1.5,0;-3.8301,-3.366,0;-4.3301,3.6962,0;-3.9641,-1.134,0;-5.1962,4.1962,0;-3.4641,3.1962,0;-2.9641,-2.866,0;-3.4641,-2,0;0,2.0104,0;-3.9641,2.3301,0;-2.5981,-1.5,0;-4.4641,-.2679,0;-2.4641,1.4641,0;-1.7321,-3,0;-1.9641,4.0622,0;-3.4641,4.9282,0;0,-1,0;-6.0622,4.6962,0;-8.219,2.7706,0;-6.7139,2.7677,0;-8.2278,-1.5698,0;-8.9697,1.4722,0;-5.9584,1.464,0;-8.9754,-.2638,0;-6.722,-1.5725,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4462,-4.299,0;-4.9462,-3.433,0;-5.1292,-4.116,0;-2.8971,-3.9821,0;-2.0311,-3.4821,0;-2.2141,-4.1651,0;-6.6782,5.6292,0;-7.1782,4.7631,0;-7.3612,5.4462,0;-5.4641,.232,0;-5.4641,-.768,0;-3.5311,.3481,0;-4.3971,.8481,0;-.616,-1.933,0;-1.116,-1.067,0;-3.5801,-3.799,0;-4.0801,-2.933,0;-4.0801,4.1292,0;-4.5801,3.2631,0;-4.3971,-1.384,0;-3.5311,-.884,0;-5.4462,3.7631,0;-4.9462,4.6292,0;-3.0311,2.9462,0;-2.5311,-2.616,0;-3.8971,-2.25,0;-4.4641,2.3301,0;-2.5981,-1,0;-3.2141,5.3612,0;
Duplicates	CHEMBL112044_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112044_s0_p0.sdf