CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190272_s0_p0 (104365)

Formula C₂₀H₃₆N₁₀O₉

MW 560.57

InChIKey SXOIPUPAVHJORB-DNQSKSGSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 74

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 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -10.97

logP -0.4165

PSA 354.02

MR 133.481

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.08806

PM7_Total_Energy_ev -7464.27665

PM7_Electronic_Energy_ev -78613.11731

PM7_Dipole_Debye 4.7026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 471.08

PM7_COSMO_Volue_cubic_ang 663.64

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.1383943975100044

OPENEYE_Name (2~{S})-2-[[(3~{S})-3-amino-4-[[(1~{R})-1-carboxy-3-[[(1~{S})-1-carboxy-4-guanidino-butyl]amino]-3-oxo-propyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)O)CC(=O)NC(C(=O)O)CCCN=C(N)N)N)NC(C(=O)O)CCCN=C(N)N

Canonical_SMILES NC(=NCCC[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)CCCN=C(N)N)N)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/h28-30,34,36,38H,22-25H2

InChI_3D 1S/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)/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:11,12,13,14,15,16,9,10,17,19,20,18,1,2,3,5,6,4,7,8,27,23,24,25,26,21,22,28,29,30,31,32,33,38,35,39,36,37,34/E:(22,23)(24,25)/rA:75cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;/rC:;-4,-5.1962,0;-1.5,-2.5981,0;-3.866,-2.9641,0;-.866,2.2321,0;-6.366,-5.5622,0;1.5,6.0622,0;-7,-10.3923,0;-.5,-.866,0;-3.5,-4.3301,0;1,3.4641,0;-6.5,-7.7942,0;.5,2.5981,0;-6,-6.9282,0;1.5,4.3301,0;-7,-8.6603,0;-1,-1.7321,0;-3,-3.4641,0;0,1.7321,0;-5.5,-6.0622,0;2,5.1962,0;-7.5,-9.5263,0;.5,6.0622,0;2,6.9282,0;-7.5,-11.2583,0;-6,-10.3923,0;-.134,-2.2321,0;-.5,.866,0;-5,-5.1962,0;-2.5,-2.5981,0;1,0,0;-3.5,-6.0622,0;-1,-3.4641,0;-3.866,-1.9641,0;-1.7321,1.7321,0;-7.232,-6.0622,0;-4.7321,-3.4641,0;-.866,3.2321,0;-6.366,-4.5622,0;-.933,-.616,0;-.067,-1.116,0;-3.933,-4.0801,0;-3.067,-4.5801,0;1.433,3.2141,0;.567,3.7141,0;-6.933,-7.5442,0;-6.067,-8.0442,0;.067,2.8481,0;.933,2.3481,0;-5.567,-7.1782,0;-6.433,-6.6782,0;1.933,4.0801,0;1.067,4.5801,0;-7.433,-8.4103,0;-6.567,-8.9103,0;-1.433,-1.4821,0;-2.567,-3.7141,0;.433,1.4821,0;-5.067,-6.3122,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-8,-11.2583,0;-7.25,-11.6913,0;-5.75,-10.8253,0;-5.75,-9.9593,0;.299,-1.9821,0;-.134,-2.7321,0;-1,.866,0;-5.25,-4.7631,0;-2.75,-2.1651,0;-5.1651,-3.2141,0;-1.299,3.4821,0;-6.799,-4.3122,0;

Duplicates ChEBI190272_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p0.sdf

Formula	C₂₀H₃₆N₁₀O₉
MW	560.57
InChIKey	SXOIPUPAVHJORB-DNQSKSGSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	74
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	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-10.97
logP	-0.4165
PSA	354.02
MR	133.481
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.08806
PM7_Total_Energy_ev	-7464.27665
PM7_Electronic_Energy_ev	-78613.11731
PM7_Dipole_Debye	4.7026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	471.08
PM7_COSMO_Volue_cubic_ang	663.64
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.1383943975100044
OPENEYE_Name	(2~{S})-2-[[(3~{S})-3-amino-4-[[(1~{R})-1-carboxy-3-[[(1~{S})-1-carboxy-4-guanidino-butyl]amino]-3-oxo-propyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)O)CC(=O)NC(C(=O)O)CCCN=C(N)N)N)NC(C(=O)O)CCCN=C(N)N
Canonical_SMILES	NC(=NCCC[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)CCCN=C(N)N)N)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/h28-30,34,36,38H,22-25H2
InChI_3D	1S/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)/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:11,12,13,14,15,16,9,10,17,19,20,18,1,2,3,5,6,4,7,8,27,23,24,25,26,21,22,28,29,30,31,32,33,38,35,39,36,37,34/E:(22,23)(24,25)/rA:75cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;/rC:;-4,-5.1962,0;-1.5,-2.5981,0;-3.866,-2.9641,0;-.866,2.2321,0;-6.366,-5.5622,0;1.5,6.0622,0;-7,-10.3923,0;-.5,-.866,0;-3.5,-4.3301,0;1,3.4641,0;-6.5,-7.7942,0;.5,2.5981,0;-6,-6.9282,0;1.5,4.3301,0;-7,-8.6603,0;-1,-1.7321,0;-3,-3.4641,0;0,1.7321,0;-5.5,-6.0622,0;2,5.1962,0;-7.5,-9.5263,0;.5,6.0622,0;2,6.9282,0;-7.5,-11.2583,0;-6,-10.3923,0;-.134,-2.2321,0;-.5,.866,0;-5,-5.1962,0;-2.5,-2.5981,0;1,0,0;-3.5,-6.0622,0;-1,-3.4641,0;-3.866,-1.9641,0;-1.7321,1.7321,0;-7.232,-6.0622,0;-4.7321,-3.4641,0;-.866,3.2321,0;-6.366,-4.5622,0;-.933,-.616,0;-.067,-1.116,0;-3.933,-4.0801,0;-3.067,-4.5801,0;1.433,3.2141,0;.567,3.7141,0;-6.933,-7.5442,0;-6.067,-8.0442,0;.067,2.8481,0;.933,2.3481,0;-5.567,-7.1782,0;-6.433,-6.6782,0;1.933,4.0801,0;1.067,4.5801,0;-7.433,-8.4103,0;-6.567,-8.9103,0;-1.433,-1.4821,0;-2.567,-3.7141,0;.433,1.4821,0;-5.067,-6.3122,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-8,-11.2583,0;-7.25,-11.6913,0;-5.75,-10.8253,0;-5.75,-9.9593,0;.299,-1.9821,0;-.134,-2.7321,0;-1,.866,0;-5.25,-4.7631,0;-2.75,-2.1651,0;-5.1651,-3.2141,0;-1.299,3.4821,0;-6.799,-4.3122,0;
Duplicates	ChEBI190272_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190272_s0_p0.sdf