CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105680_p0 (5895)

Formula C₁₉H₃₆N₄O₆S

MW 448.58

InChIKey QADCUGMZMGDBPV-TYDIHCEFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.7

logP 1.1732

PSA 196.15

MR 115.684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.27245

PM7_Total_Energy_ev -5515.59488

PM7_Electronic_Energy_ev -51818.65843

PM7_Dipole_Debye 3.3416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 440.19

PM7_COSMO_Volue_cubic_ang 576.83

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -3.993

PM7_Electronigativity_ev 3.993

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 1.8470863067655237

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid

SMILES C(=O)(C(CO)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC)C(C)C

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N

InChI 1/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/f/h21-23,28H

InChI_3D 1S/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/t11-,12-,13-,14-,15-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,13,12,18,19,14,17,15,16,1,2,3,4,20,23,21,22,29,24,25,26,27,28,30/E:(2,3)(28,29)/F:5,6,7,8,9,10,11,13,12,18,19,14,17,15,16,1,2,3,4,20,23,21,22,29,24,25,26,28,27,30/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;;s11;s1s12;s2;s3;s4s11;s6s7s15;s8s10s16;s14;s1s15;s2s16;s3s17;d1;d2;d3;d4;s4;s12;s9s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s28;s29;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;-3.2321,1.134,0;1.366,2.0981,0;1.7321,.7321,0;-3.0981,3.366,0;.768,9.7942,0;-2.7321,2,0;-.732,7.1962,0;-1,-1.7321,0;-.232,8.0622,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;.866,1.2321,0;-2.2321,2.866,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.232,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;-1.5,-2.5981,0;.268,8.9282,0;-3.6651,1.384,0;-2.799,.884,0;-3.4821,.701,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-2.8481,3.799,0;-3.3481,2.933,0;-3.5311,3.616,0;1.201,9.5442,0;.3349,10.0442,0;1.018,10.2272,0;-3.1651,2.25,0;-2.299,1.75,0;-1.1651,7.4462,0;-.299,6.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;.201,7.8122,0;-.6651,8.3122,0;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;.616,.799,0;-1.799,2.616,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;-1.25,-3.0311,0;

Duplicates CHEMBL105680_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p0.sdf

Formula	C₁₉H₃₆N₄O₆S
MW	448.58
InChIKey	QADCUGMZMGDBPV-TYDIHCEFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.7
logP	1.1732
PSA	196.15
MR	115.684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.27245
PM7_Total_Energy_ev	-5515.59488
PM7_Electronic_Energy_ev	-51818.65843
PM7_Dipole_Debye	3.3416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	440.19
PM7_COSMO_Volue_cubic_ang	576.83
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-3.993
PM7_Electronigativity_ev	3.993
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	1.8470863067655237
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C(CO)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC)C(C)C
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N
InChI	1/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/f/h21-23,28H
InChI_3D	1S/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/t11-,12-,13-,14-,15-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,13,12,18,19,14,17,15,16,1,2,3,4,20,23,21,22,29,24,25,26,27,28,30/E:(2,3)(28,29)/F:5,6,7,8,9,10,11,13,12,18,19,14,17,15,16,1,2,3,4,20,23,21,22,29,24,25,26,28,27,30/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;;s11;s1s12;s2;s3;s4s11;s6s7s15;s8s10s16;s14;s1s15;s2s16;s3s17;d1;d2;d3;d4;s4;s12;s9s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s28;s29;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;-3.2321,1.134,0;1.366,2.0981,0;1.7321,.7321,0;-3.0981,3.366,0;.768,9.7942,0;-2.7321,2,0;-.732,7.1962,0;-1,-1.7321,0;-.232,8.0622,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;.866,1.2321,0;-2.2321,2.866,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.232,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;-1.5,-2.5981,0;.268,8.9282,0;-3.6651,1.384,0;-2.799,.884,0;-3.4821,.701,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-2.8481,3.799,0;-3.3481,2.933,0;-3.5311,3.616,0;1.201,9.5442,0;.3349,10.0442,0;1.018,10.2272,0;-3.1651,2.25,0;-2.299,1.75,0;-1.1651,7.4462,0;-.299,6.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;.201,7.8122,0;-.6651,8.3122,0;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;.616,.799,0;-1.799,2.616,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;-1.25,-3.0311,0;
Duplicates	CHEMBL105680_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p0.sdf