CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31930_s0 (9914)

Formula C₂₃H₃₆N₄O₅S₃

MW 544.74

InChIKey VJTXQHYNRDGLON-PECIQRARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.1

logP 5.3098

PSA 211.61

MR 146.518

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.10057

PM7_Total_Energy_ev -6064.01641

PM7_Electronic_Energy_ev -58170.24056

PM7_Dipole_Debye 8.39946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 511.82

PM7_COSMO_Volue_cubic_ang 656.97

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.109776663280853

OPENEYE_Name methyl (6~{R})-6-acetylsulfanyl-8-[[(~{Z})-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]disulfanyl]octanoate

SMILES c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCO)SSCCC(CCCCC(=O)OC)SC(=O)C)C

Canonical_SMILES OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SSCC[C@H](SC(=O)C)CCCCC(=O)OC

InChI 1/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/f/h24H2

InChI_3D 1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16-/t20-/m1/s1

AuxInfo 1/1/N:11,10,12,13,18,17,19,16,15,20,21,22,1,14,5,6,4,9,2,23,7,8,3,26,24,25,27,31,28,30,29,32,35,34,33/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;w6;;;s4;s6;s9;;s2;s7;s8;s16;s17;s18;;s15;s20;s19s20;s1d4;d3s4;s3;s5s6s14;d5;d8;d9;s21;s8s13;s7;s9s23;s22s33;s1;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s31;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;-9.425,-2.3432,0;-6.9334,3.7225,0;2.6023,1.5026,0;-2.5988,.4964,0;-6.4346,4.5892,0;-10.9238,-3.2113,0;-.8653,-.5012,0;-3.4613,-2.0048,0;-8.9262,-1.4764,0;-8.4274,-.6097,0;-7.9286,.257,0;-7.4298,1.1237,0;-6.0642,1.4916,0;-3.4599,-3.0048,0;-5.1975,.9928,0;-6.931,1.9904,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.8626,-2.5012,0;-8.9238,-3.2085,0;-7.9334,3.7211,0;-3.4586,-4.0048,0;-10.425,-2.3445,0;-4.3294,-.506,0;-6.4322,2.8571,0;-4.3308,.494,0;-.4337,1.2538,0;-2.162,-2.253,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-6.8679,4.8386,0;-6.0012,4.3398,0;-6.1852,5.0225,0;-11.3571,-2.9619,0;-10.4904,-3.4607,0;-11.1732,-3.6446,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.9613,-2.0041,0;-3.9613,-2.0055,0;-8.4928,-1.7258,0;-9.3595,-1.227,0;-7.994,-.8591,0;-8.8607,-.3603,0;-7.4952,.0076,0;-8.3619,.5064,0;-6.9964,.8743,0;-7.8631,1.3731,0;-6.3136,1.0583,0;-5.8148,1.925,0;-2.96,-3.0041,0;-3.9599,-3.0055,0;-4.9481,1.4262,0;-5.4469,.5595,0;-7.3643,2.2398,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0252,-4.2542,0;

Duplicates ChEBI31930_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31930_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31930_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31930_s0.sdf

Formula	C₂₃H₃₆N₄O₅S₃
MW	544.74
InChIKey	VJTXQHYNRDGLON-PECIQRARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.1
logP	5.3098
PSA	211.61
MR	146.518
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.10057
PM7_Total_Energy_ev	-6064.01641
PM7_Electronic_Energy_ev	-58170.24056
PM7_Dipole_Debye	8.39946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	511.82
PM7_COSMO_Volue_cubic_ang	656.97
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.109776663280853
OPENEYE_Name	methyl (6~{R})-6-acetylsulfanyl-8-[[(~{Z})-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]disulfanyl]octanoate
SMILES	c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCO)SSCCC(CCCCC(=O)OC)SC(=O)C)C
Canonical_SMILES	OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SSCC[C@H](SC(=O)C)CCCCC(=O)OC
InChI	1/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/f/h24H2
InChI_3D	1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16-/t20-/m1/s1
AuxInfo	1/1/N:11,10,12,13,18,17,19,16,15,20,21,22,1,14,5,6,4,9,2,23,7,8,3,26,24,25,27,31,28,30,29,32,35,34,33/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;w6;;;s4;s6;s9;;s2;s7;s8;s16;s17;s18;;s15;s20;s19s20;s1d4;d3s4;s3;s5s6s14;d5;d8;d9;s21;s8s13;s7;s9s23;s22s33;s1;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s31;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;-9.425,-2.3432,0;-6.9334,3.7225,0;2.6023,1.5026,0;-2.5988,.4964,0;-6.4346,4.5892,0;-10.9238,-3.2113,0;-.8653,-.5012,0;-3.4613,-2.0048,0;-8.9262,-1.4764,0;-8.4274,-.6097,0;-7.9286,.257,0;-7.4298,1.1237,0;-6.0642,1.4916,0;-3.4599,-3.0048,0;-5.1975,.9928,0;-6.931,1.9904,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.8626,-2.5012,0;-8.9238,-3.2085,0;-7.9334,3.7211,0;-3.4586,-4.0048,0;-10.425,-2.3445,0;-4.3294,-.506,0;-6.4322,2.8571,0;-4.3308,.494,0;-.4337,1.2538,0;-2.162,-2.253,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-6.8679,4.8386,0;-6.0012,4.3398,0;-6.1852,5.0225,0;-11.3571,-2.9619,0;-10.4904,-3.4607,0;-11.1732,-3.6446,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.9613,-2.0041,0;-3.9613,-2.0055,0;-8.4928,-1.7258,0;-9.3595,-1.227,0;-7.994,-.8591,0;-8.8607,-.3603,0;-7.4952,.0076,0;-8.3619,.5064,0;-6.9964,.8743,0;-7.8631,1.3731,0;-6.3136,1.0583,0;-5.8148,1.925,0;-2.96,-3.0041,0;-3.9599,-3.0055,0;-4.9481,1.4262,0;-5.4469,.5595,0;-7.3643,2.2398,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0252,-4.2542,0;
Duplicates	ChEBI31930_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31930_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31930_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31930_s0.sdf