CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190272_s0_p7 (104366)

Formula C₂₀H₃₆N₁₀O₉

MW 560.57

InChIKey SXOIPUPAVHJORB-VHMPFYFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 19

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -9.18

logP -1.4052

PSA 378.62

MR 136.665

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.96693

PM7_Total_Energy_ev -7462.81462

PM7_Electronic_Energy_ev -78988.44191

PM7_Dipole_Debye 8.40223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 454.04

PM7_COSMO_Volue_cubic_ang 640.51

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.6639790379008748

OPENEYE_Name (2~{S})-2-[[(3~{S})-3-azaniumyl-4-[[(1~{R})-1-carboxylato-3-[[(1~{S})-1-carboxylato-4-(diaminomethyleneammonio)butyl]amino]-3-oxo-propyl]amino]-4-oxo-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoate

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

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

InChI 1/C20H36N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12H,1-8,21H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27)/f/h21,26-30H,22-25H2

InChI_3D 1S/C20H38N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12,26-27H,1-8,21-25H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/p+1/t9-,10-,11-,12+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,9,10,17,19,20,18,1,2,3,5,6,4,7,8,27,23,24,25,26,21,22,28,29,30,31,32,33,35,38,36,39,34,37/E:(22,23)(24,25)(34,35)(36,37)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+NNNOOOOOOO-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;;s11;s12;s11;s12;s3s9;s4s10;s5s13;s6s14;d7s15;d8s16;s7;s7;s8;s8;s17;s1s19;s2s20;s3s18;d1;d2;d3;d4;d5;d6;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s21;s22;s27;/rC:;2.4641,-4.7321,0;-.134,-2.2321,0;.2321,-4.5981,0;.5,2.5981,0;2.8301,-7.0981,0;-3.4641,4.7321,0;6.7942,-9.232,0;-.5,-.866,0;1.5981,-4.2321,0;-1.7321,2.7321,0;5.0622,-7.232,0;-.866,2.2321,0;4.1962,-6.732,0;-2.5981,3.2321,0;5.9282,-7.732,0;-1,-1.7321,0;.7321,-3.7321,0;0,1.7321,0;3.3301,-6.232,0;-3.4641,3.7321,0;6.7942,-8.232,0;-4.3301,5.2321,0;-2.5981,5.2321,0;7.6603,-9.732,0;5.9282,-9.732,0;-1.5,-2.5981,0;-.5,.866,0;2.4641,-5.7321,0;-.134,-3.2321,0;1,0,0;3.3301,-4.2321,0;.7321,-1.7321,0;.7321,-5.4641,0;1.5,2.5981,0;1.8301,-7.0981,0;-.7679,-4.5981,0;0,3.4641,0;3.3301,-7.9641,0;-.933,-.616,0;-.067,-1.116,0;1.8481,-3.799,0;1.3481,-4.6651,0;-1.9821,2.299,0;-1.4821,3.1651,0;5.3122,-6.799,0;4.8122,-7.6651,0;-.616,2.6651,0;-1.116,1.799,0;3.9462,-7.1651,0;4.4462,-6.299,0;-2.8481,2.799,0;-2.3481,3.6651,0;6.1782,-7.299,0;5.6782,-8.1651,0;-1.433,-1.4821,0;.9821,-3.299,0;.433,1.4821,0;3.5801,-5.799,0;-4.7631,4.9821,0;-4.3301,5.7321,0;-2.5981,5.7321,0;-2.1651,4.9821,0;8.0933,-9.482,0;7.6603,-10.232,0;5.9282,-10.232,0;5.4952,-9.482,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1,.866,0;2.0311,-5.9821,0;-.567,-3.4821,0;-3.8971,3.4821,0;7.2272,-7.982,0;-1.75,-3.0311,0;

Duplicates ChEBI190272_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p7.sdf

Formula	C₂₀H₃₆N₁₀O₉
MW	560.57
InChIKey	SXOIPUPAVHJORB-VHMPFYFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	19
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-9.18
logP	-1.4052
PSA	378.62
MR	136.665
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.96693
PM7_Total_Energy_ev	-7462.81462
PM7_Electronic_Energy_ev	-78988.44191
PM7_Dipole_Debye	8.40223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	454.04
PM7_COSMO_Volue_cubic_ang	640.51
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.6639790379008748
OPENEYE_Name	(2~{S})-2-[[(3~{S})-3-azaniumyl-4-[[(1~{R})-1-carboxylato-3-[[(1~{S})-1-carboxylato-4-(diaminomethyleneammonio)butyl]amino]-3-oxo-propyl]amino]-4-oxo-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoate
SMILES	C(=O)(CC(C(=O)NC(C(=O)[O-])CC(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)[NH3+])NC(C(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N)[NH3+])N
InChI	1/C20H36N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12H,1-8,21H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27)/f/h21,26-30H,22-25H2
InChI_3D	1S/C20H38N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12,26-27H,1-8,21-25H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/p+1/t9-,10-,11-,12+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,9,10,17,19,20,18,1,2,3,5,6,4,7,8,27,23,24,25,26,21,22,28,29,30,31,32,33,35,38,36,39,34,37/E:(22,23)(24,25)(34,35)(36,37)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+NNNOOOOOOO-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;;s11;s12;s11;s12;s3s9;s4s10;s5s13;s6s14;d7s15;d8s16;s7;s7;s8;s8;s17;s1s19;s2s20;s3s18;d1;d2;d3;d4;d5;d6;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s21;s22;s27;/rC:;2.4641,-4.7321,0;-.134,-2.2321,0;.2321,-4.5981,0;.5,2.5981,0;2.8301,-7.0981,0;-3.4641,4.7321,0;6.7942,-9.232,0;-.5,-.866,0;1.5981,-4.2321,0;-1.7321,2.7321,0;5.0622,-7.232,0;-.866,2.2321,0;4.1962,-6.732,0;-2.5981,3.2321,0;5.9282,-7.732,0;-1,-1.7321,0;.7321,-3.7321,0;0,1.7321,0;3.3301,-6.232,0;-3.4641,3.7321,0;6.7942,-8.232,0;-4.3301,5.2321,0;-2.5981,5.2321,0;7.6603,-9.732,0;5.9282,-9.732,0;-1.5,-2.5981,0;-.5,.866,0;2.4641,-5.7321,0;-.134,-3.2321,0;1,0,0;3.3301,-4.2321,0;.7321,-1.7321,0;.7321,-5.4641,0;1.5,2.5981,0;1.8301,-7.0981,0;-.7679,-4.5981,0;0,3.4641,0;3.3301,-7.9641,0;-.933,-.616,0;-.067,-1.116,0;1.8481,-3.799,0;1.3481,-4.6651,0;-1.9821,2.299,0;-1.4821,3.1651,0;5.3122,-6.799,0;4.8122,-7.6651,0;-.616,2.6651,0;-1.116,1.799,0;3.9462,-7.1651,0;4.4462,-6.299,0;-2.8481,2.799,0;-2.3481,3.6651,0;6.1782,-7.299,0;5.6782,-8.1651,0;-1.433,-1.4821,0;.9821,-3.299,0;.433,1.4821,0;3.5801,-5.799,0;-4.7631,4.9821,0;-4.3301,5.7321,0;-2.5981,5.7321,0;-2.1651,4.9821,0;8.0933,-9.482,0;7.6603,-10.232,0;5.9282,-10.232,0;5.4952,-9.482,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1,.866,0;2.0311,-5.9821,0;-.567,-3.4821,0;-3.8971,3.4821,0;7.2272,-7.982,0;-1.75,-3.0311,0;
Duplicates	ChEBI190272_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p7.sdf