CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188119_s0_p7 (102484)

Formula C₂₃H₃₈N₇O₅S

MW 524.66

InChIKey UWTASUKCZNGRDU-AAOANTAMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.96

logP 0.9927

PSA 253.43

MR 140.716

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.63116

PM7_Total_Energy_ev -6288.34491

PM7_Electronic_Energy_ev -63535.00204

PM7_Dipole_Debye 36.63527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -4.097

PM7_COSMO_Area_square_ang 511.88

PM7_COSMO_Volue_cubic_ang 645.58

PM7_Electron_Affinity_ev 4.097

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 5.293

PM7_Global_Hardness_ev 2.6465

PM7_Global_Softness_ev 0.3778575477045154

PM7_Chemical_Potential_ev -6.7435

PM7_Electronigativity_ev 6.7435

PM7_Back_Donation_Energy_ev -0.661625

PM7_Electrophilicity_ev 8.59149674097865

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoate

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

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

InChI 1/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/p+1/fC23H38N7O5S/h24,27-30H,25-26H2/q+1

InChI_3D 1S/C23H38N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18,27H,6,9-13,24-26H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/p+1/t14-,16+,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,4,5,16,17,18,19,14,23,6,21,20,22,8,7,9,10,11,27,25,26,24,30,28,29,32,31,33,34,35,36/E:(4,5)(7,8)(25,26)(34,35)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s7s16;s8s17;s9s14;s10s12;d11s18;s11;s11;s21;s8s20;s7s22;s9s23;d7;d8;d9;d10;s10;s13s19;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s30;s24;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.7321,5.7425,0;0,5.0104,0;2.232,5.8764,0;2,9.2066,0;2.5981,4.5104,0;-5.5981,2.7783,0;0,3.0104,0;0,7.4745,0;-.5,6.6085,0;-4.0981,5.3764,0;.5,8.3405,0;-4.5981,4.5104,0;-1,5.7425,0;-3.5981,6.2425,0;0,4.0104,0;1.732,5.0104,0;1,9.2066,0;2.5,8.3405,0;2.5,10.0726,0;-3.0981,7.1085,0;-1.866,6.2425,0;-1,4.0104,0;.866,5.5104,0;-2.5,4.8764,0;-2.7321,4.7425,0;-.866,5.5104,0;1.732,6.7425,0;3.232,5.8764,0;-5.0981,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,4.9434,0;3.0311,4.2604,0;2.3481,4.0774,0;-6.0311,3.0283,0;-5.1651,2.5283,0;-5.8481,2.3453,0;.5,3.0104,0;-.5,3.0104,0;-.433,7.7245,0;.433,7.2245,0;-.067,6.3585,0;-.933,6.8585,0;-4.5311,5.6264,0;-3.6651,5.1264,0;.067,8.5905,0;.933,8.0905,0;-5.0311,4.7604,0;-4.1651,4.2604,0;-.567,5.4925,0;-4.0311,6.4925,0;.5,4.0104,0;1.482,4.5774,0;2.25,7.9075,0;3,8.3405,0;3,10.0726,0;2.25,10.5056,0;-3.5311,7.3585,0;-2.6651,6.8585,0;-1.866,6.7425,0;-1.25,3.5774,0;.866,6.0104,0;.75,9.6396,0;-2.8481,7.5415,0;

Duplicates ChEBI188119_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p7.sdf

Formula	C₂₃H₃₈N₇O₅S
MW	524.66
InChIKey	UWTASUKCZNGRDU-AAOANTAMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.96
logP	0.9927
PSA	253.43
MR	140.716
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.63116
PM7_Total_Energy_ev	-6288.34491
PM7_Electronic_Energy_ev	-63535.00204
PM7_Dipole_Debye	36.63527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-4.097
PM7_COSMO_Area_square_ang	511.88
PM7_COSMO_Volue_cubic_ang	645.58
PM7_Electron_Affinity_ev	4.097
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	5.293
PM7_Global_Hardness_ev	2.6465
PM7_Global_Softness_ev	0.3778575477045154
PM7_Chemical_Potential_ev	-6.7435
PM7_Electronigativity_ev	6.7435
PM7_Back_Donation_Energy_ev	-0.661625
PM7_Electrophilicity_ev	8.59149674097865
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCSC)[NH3+]
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)CCC[NH]=C(N)N)[NH3+]
InChI	1/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/p+1/fC23H38N7O5S/h24,27-30H,25-26H2/q+1
InChI_3D	1S/C23H38N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18,27H,6,9-13,24-26H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/p+1/t14-,16+,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,4,5,16,17,18,19,14,23,6,21,20,22,8,7,9,10,11,27,25,26,24,30,28,29,32,31,33,34,35,36/E:(4,5)(7,8)(25,26)(34,35)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s7s16;s8s17;s9s14;s10s12;d11s18;s11;s11;s21;s8s20;s7s22;s9s23;d7;d8;d9;d10;s10;s13s19;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s30;s24;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.7321,5.7425,0;0,5.0104,0;2.232,5.8764,0;2,9.2066,0;2.5981,4.5104,0;-5.5981,2.7783,0;0,3.0104,0;0,7.4745,0;-.5,6.6085,0;-4.0981,5.3764,0;.5,8.3405,0;-4.5981,4.5104,0;-1,5.7425,0;-3.5981,6.2425,0;0,4.0104,0;1.732,5.0104,0;1,9.2066,0;2.5,8.3405,0;2.5,10.0726,0;-3.0981,7.1085,0;-1.866,6.2425,0;-1,4.0104,0;.866,5.5104,0;-2.5,4.8764,0;-2.7321,4.7425,0;-.866,5.5104,0;1.732,6.7425,0;3.232,5.8764,0;-5.0981,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,4.9434,0;3.0311,4.2604,0;2.3481,4.0774,0;-6.0311,3.0283,0;-5.1651,2.5283,0;-5.8481,2.3453,0;.5,3.0104,0;-.5,3.0104,0;-.433,7.7245,0;.433,7.2245,0;-.067,6.3585,0;-.933,6.8585,0;-4.5311,5.6264,0;-3.6651,5.1264,0;.067,8.5905,0;.933,8.0905,0;-5.0311,4.7604,0;-4.1651,4.2604,0;-.567,5.4925,0;-4.0311,6.4925,0;.5,4.0104,0;1.482,4.5774,0;2.25,7.9075,0;3,8.3405,0;3,10.0726,0;2.25,10.5056,0;-3.5311,7.3585,0;-2.6651,6.8585,0;-1.866,6.7425,0;-1.25,3.5774,0;.866,6.0104,0;.75,9.6396,0;-2.8481,7.5415,0;
Duplicates	ChEBI188119_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p7.sdf