CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183944_s0_p7 (98691)

Formula C₂₉H₄₄N₈O₄S

MW 600.78

InChIKey WCSPDMCSKYUFBX-SNHABWBKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.12

logP 2.3165

PSA 259.22

MR 166.338

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.18904

PM7_Total_Energy_ev -6991.35981

PM7_Electronic_Energy_ev -75929.78058

PM7_Dipole_Debye 15.75417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.747

PM7_LUMO_Energy_ev -5.347

PM7_COSMO_Area_square_ang 587.95

PM7_COSMO_Volue_cubic_ang 755.98

PM7_Electron_Affinity_ev 5.347

PM7_Ionization_Energy_ev 12.747

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -9.047

PM7_Electronigativity_ev 9.047

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 11.060568783783784

OPENEYE_Name [(4~{S})-5-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCSC)NC(=O)C(Cc2ccccc2)[NH3+]

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCC[NH]=C(N)N)NC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/p+2/fC29H44N8O4S/h30,34-37H,31-33H2/q+2

InChI_3D 1S/C29H43N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24,34H,8,13-18,30,32-33H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)/p+1/t21-,22-,23+,24-/m0/s1

AuxInfo 1/1/N:18,2,1,5,6,3,4,21,9,10,7,8,22,23,24,25,20,19,12,11,27,28,29,26,13,14,15,16,17,34,31,32,33,30,37,36,35,38,39,40,41,42/E:(4,5)(6,7)(9,10)(11,12)(32,33)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;;s21;;s21;s23;s13s19;s14s20;s15s22;s16s23;d17s24;s13;s17;s17;s27;s15s26;s16s28;s14s29;d13;d14;d15;d16;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s30;s34;/rC:;9.8764,6.5104,0;-.8675,.4975,0;.8675,.4975,0;9.3789,5.6429,0;9.3789,7.3779,0;-.8675,1.5027,0;.8675,1.5027,0;8.3737,5.6429,0;8.3737,7.3779,0;0,2.0104,0;7.866,6.5104,0;-1,4.0104,0;5.866,5.5104,0;1.5,4.8764,0;4,4.0104,0;1.634,9.3764,0;8,3.0104,0;0,3.0104,0;6.866,6.5104,0;2.5,6.8764,0;2.5,5.8764,0;5,3.0104,0;2.5,7.8764,0;6,3.0104,0;0,4.0104,0;5.866,6.5104,0;2.5,4.8764,0;5,4.0104,0;2.5,8.8764,0;-1.5,4.8764,0;1.634,10.3764,0;.7679,8.8764,0;4.866,6.5104,0;1,4.0104,0;3.5,4.8764,0;5,5.0104,0;-1.5,3.1444,0;6.732,5.0104,0;1,5.7425,0;3.5,3.1444,0;7,3.0104,0;0,-.5,0;10.3764,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;9.6296,5.2103,0;9.6296,7.8106,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.125,5.2092,0;8.125,7.8117,0;8,2.5104,0;8,3.5104,0;8.5,3.0104,0;.5,3.0104,0;-.5,3.0104,0;6.866,6.0104,0;6.866,7.0104,0;2,6.8764,0;3,6.8764,0;3,5.8764,0;2,5.8764,0;5,2.5104,0;4.5,3.0104,0;2,7.8764,0;3,7.8764,0;6,2.5104,0;6,3.5104,0;0,4.5104,0;5.866,7.0104,0;2.5,4.3764,0;5.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;2.067,10.6264,0;1.201,10.6264,0;.3349,9.1264,0;.7679,8.3764,0;4.866,6.0104,0;4.866,7.0104,0;1.25,3.5774,0;3.75,5.3094,0;4.567,5.2604,0;2.933,9.1264,0;4.366,6.5104,0;

Duplicates ChEBI183944_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p7.sdf

Formula	C₂₉H₄₄N₈O₄S
MW	600.78
InChIKey	WCSPDMCSKYUFBX-SNHABWBKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.12
logP	2.3165
PSA	259.22
MR	166.338
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.18904
PM7_Total_Energy_ev	-6991.35981
PM7_Electronic_Energy_ev	-75929.78058
PM7_Dipole_Debye	15.75417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.747
PM7_LUMO_Energy_ev	-5.347
PM7_COSMO_Area_square_ang	587.95
PM7_COSMO_Volue_cubic_ang	755.98
PM7_Electron_Affinity_ev	5.347
PM7_Ionization_Energy_ev	12.747
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-9.047
PM7_Electronigativity_ev	9.047
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	11.060568783783784
OPENEYE_Name	[(4~{S})-5-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCSC)NC(=O)C(Cc2ccccc2)[NH3+]
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCC[NH]=C(N)N)NC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/p+2/fC29H44N8O4S/h30,34-37H,31-33H2/q+2
InChI_3D	1S/C29H43N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24,34H,8,13-18,30,32-33H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)/p+1/t21-,22-,23+,24-/m0/s1
AuxInfo	1/1/N:18,2,1,5,6,3,4,21,9,10,7,8,22,23,24,25,20,19,12,11,27,28,29,26,13,14,15,16,17,34,31,32,33,30,37,36,35,38,39,40,41,42/E:(4,5)(6,7)(9,10)(11,12)(32,33)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;;s21;;s21;s23;s13s19;s14s20;s15s22;s16s23;d17s24;s13;s17;s17;s27;s15s26;s16s28;s14s29;d13;d14;d15;d16;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s30;s34;/rC:;9.8764,6.5104,0;-.8675,.4975,0;.8675,.4975,0;9.3789,5.6429,0;9.3789,7.3779,0;-.8675,1.5027,0;.8675,1.5027,0;8.3737,5.6429,0;8.3737,7.3779,0;0,2.0104,0;7.866,6.5104,0;-1,4.0104,0;5.866,5.5104,0;1.5,4.8764,0;4,4.0104,0;1.634,9.3764,0;8,3.0104,0;0,3.0104,0;6.866,6.5104,0;2.5,6.8764,0;2.5,5.8764,0;5,3.0104,0;2.5,7.8764,0;6,3.0104,0;0,4.0104,0;5.866,6.5104,0;2.5,4.8764,0;5,4.0104,0;2.5,8.8764,0;-1.5,4.8764,0;1.634,10.3764,0;.7679,8.8764,0;4.866,6.5104,0;1,4.0104,0;3.5,4.8764,0;5,5.0104,0;-1.5,3.1444,0;6.732,5.0104,0;1,5.7425,0;3.5,3.1444,0;7,3.0104,0;0,-.5,0;10.3764,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;9.6296,5.2103,0;9.6296,7.8106,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.125,5.2092,0;8.125,7.8117,0;8,2.5104,0;8,3.5104,0;8.5,3.0104,0;.5,3.0104,0;-.5,3.0104,0;6.866,6.0104,0;6.866,7.0104,0;2,6.8764,0;3,6.8764,0;3,5.8764,0;2,5.8764,0;5,2.5104,0;4.5,3.0104,0;2,7.8764,0;3,7.8764,0;6,2.5104,0;6,3.5104,0;0,4.5104,0;5.866,7.0104,0;2.5,4.3764,0;5.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;2.067,10.6264,0;1.201,10.6264,0;.3349,9.1264,0;.7679,8.3764,0;4.866,6.0104,0;4.866,7.0104,0;1.25,3.5774,0;3.75,5.3094,0;4.567,5.2604,0;2.933,9.1264,0;4.366,6.5104,0;
Duplicates	ChEBI183944_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p7.sdf