CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2413_s0_p0 (584)

Formula C₁₉H₂₈N₈O₆

MW 464.48

InChIKey XSXNZDBLBZXQDO-BBBWRBNTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.85

logP 0.3359

PSA 221.65

MR 117.89

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.80794

PM7_Total_Energy_ev -5972.11859

PM7_Electronic_Energy_ev -54875.50023

PM7_Dipole_Debye 15.71548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 427

PM7_COSMO_Volue_cubic_ang 541.59

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.597217858812529

OPENEYE_Name (2~{S},3~{S},6~{R})-3-[[(3~{S})-3-acetamido-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-ium-3-id-1-yl)-3,6-dihydro-2~{H}-pyran-2-carboxylic acid

SMILES c1c[n+](c(=O)[n-]c1N)C2C=CC(C(O2)C(=O)O)NC(=O)CC(CCN(C(=N)N)C)NC(=O)C

Canonical_SMILES O=C(N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)n1ccc([nH]c1=O)N)C[C@@H](NC(=O)C)CCN(C(=N)N)C

InChI 1/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H8,20,21,22,23,24,25,28,29,30,31,32)/f/h21,23-24,30H,20,22H2

InChI_3D 1S/C19H29N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H3,20,25,32)/t11-,12-,15+,16-/m0/s1

AuxInfo 1/6/N:14,15,2,3,17,1,18,4,16,8,19,11,5,9,12,13,7,10,6,23,21,24,26,25,20,27,22,30,31,29,33,28,32/E:(21,22)(30,31)/F:14,15,2,3,17,1,18,4,16,8,19,11,5,9,12,13,7,10,6,23,21,24,26,25,20,27,22,30,31,33,29,28,32/rA:61cCCCCCCCCCCCCCCCCCCCN-NN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1;;;;;;s2;s3;s7s11;s8;;s9;;s17;s16s17;s5s6;w10;d4s6s12;s5;s10;s9s11;s8s19;s10s15s18;d6;d7;d8;d9;s12s13;s7;s1;s2;s3;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s23;s23;s24;s24;s25;s26;s33;/rC:;-.7643,3.8528,0;-.1222,3.0861,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.4258,5.4757,0;-2.8006,7.4212,0;-1.2972,6.2916,0;-2.1794,11.789,0;-.4268,4.7941,0;.8674,3.2626,0;.5628,4.9706,0;-3.8006,7.4182,0;-.4474,11.7941,0;-1.3002,7.2916,0;-1.306,9.2916,0;-1.309,10.2916,0;-1.3031,8.2916,0;1.7348,0,0;-3.044,11.2865,0;.8674,1.5126,0;.8674,-1.4976,0;-2.1823,12.789,0;-.4298,5.7941,0;-2.3031,8.2887,0;-1.3119,11.2916,0;2.6023,1.5026,0;1.4199,6.4757,0;-2.298,6.5566,0;-2.1618,5.7891,0;1.2149,4.2058,0;2.2948,4.9809,0;-.4327,-.2506,0;-1.2565,3.765,0;-.293,2.6162,0;-.4337,1.2538,0;-.9196,4.8791,0;1.3596,3.1748,0;.3899,5.4398,0;-3.7991,6.9182,0;-3.802,7.9182,0;-4.3006,7.4168,0;-.6986,12.2264,0;-.1961,11.3618,0;-.0151,12.0454,0;-1.8002,7.2901,0;-.8002,7.2931,0;-1.806,9.2901,0;-.8061,9.2931,0;-1.809,10.2901,0;-.809,10.2931,0;-.8031,8.2931,0;-3.0425,10.7865,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.6161,13.0378,0;-1.7501,13.0403,0;.0025,6.0454,0;-2.5544,8.7209,0;2.7263,5.2334,0;

Duplicates ChEBI2413_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p0.sdf

Formula	C₁₉H₂₈N₈O₆
MW	464.48
InChIKey	XSXNZDBLBZXQDO-BBBWRBNTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.85
logP	0.3359
PSA	221.65
MR	117.89
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.80794
PM7_Total_Energy_ev	-5972.11859
PM7_Electronic_Energy_ev	-54875.50023
PM7_Dipole_Debye	15.71548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	427
PM7_COSMO_Volue_cubic_ang	541.59
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.597217858812529
OPENEYE_Name	(2~{S},3~{S},6~{R})-3-[[(3~{S})-3-acetamido-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-ium-3-id-1-yl)-3,6-dihydro-2~{H}-pyran-2-carboxylic acid
SMILES	c1c[n+](c(=O)[n-]c1N)C2C=CC(C(O2)C(=O)O)NC(=O)CC(CCN(C(=N)N)C)NC(=O)C
Canonical_SMILES	O=C(N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)n1ccc([nH]c1=O)N)C[C@@H](NC(=O)C)CCN(C(=N)N)C
InChI	1/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H8,20,21,22,23,24,25,28,29,30,31,32)/f/h21,23-24,30H,20,22H2
InChI_3D	1S/C19H29N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H3,20,25,32)/t11-,12-,15+,16-/m0/s1
AuxInfo	1/6/N:14,15,2,3,17,1,18,4,16,8,19,11,5,9,12,13,7,10,6,23,21,24,26,25,20,27,22,30,31,29,33,28,32/E:(21,22)(30,31)/F:14,15,2,3,17,1,18,4,16,8,19,11,5,9,12,13,7,10,6,23,21,24,26,25,20,27,22,30,31,33,29,28,32/rA:61cCCCCCCCCCCCCCCCCCCCN-NN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1;;;;;;s2;s3;s7s11;s8;;s9;;s17;s16s17;s5s6;w10;d4s6s12;s5;s10;s9s11;s8s19;s10s15s18;d6;d7;d8;d9;s12s13;s7;s1;s2;s3;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s23;s23;s24;s24;s25;s26;s33;/rC:;-.7643,3.8528,0;-.1222,3.0861,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.4258,5.4757,0;-2.8006,7.4212,0;-1.2972,6.2916,0;-2.1794,11.789,0;-.4268,4.7941,0;.8674,3.2626,0;.5628,4.9706,0;-3.8006,7.4182,0;-.4474,11.7941,0;-1.3002,7.2916,0;-1.306,9.2916,0;-1.309,10.2916,0;-1.3031,8.2916,0;1.7348,0,0;-3.044,11.2865,0;.8674,1.5126,0;.8674,-1.4976,0;-2.1823,12.789,0;-.4298,5.7941,0;-2.3031,8.2887,0;-1.3119,11.2916,0;2.6023,1.5026,0;1.4199,6.4757,0;-2.298,6.5566,0;-2.1618,5.7891,0;1.2149,4.2058,0;2.2948,4.9809,0;-.4327,-.2506,0;-1.2565,3.765,0;-.293,2.6162,0;-.4337,1.2538,0;-.9196,4.8791,0;1.3596,3.1748,0;.3899,5.4398,0;-3.7991,6.9182,0;-3.802,7.9182,0;-4.3006,7.4168,0;-.6986,12.2264,0;-.1961,11.3618,0;-.0151,12.0454,0;-1.8002,7.2901,0;-.8002,7.2931,0;-1.806,9.2901,0;-.8061,9.2931,0;-1.809,10.2901,0;-.809,10.2931,0;-.8031,8.2931,0;-3.0425,10.7865,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.6161,13.0378,0;-1.7501,13.0403,0;.0025,6.0454,0;-2.5544,8.7209,0;2.7263,5.2334,0;
Duplicates	ChEBI2413_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p0.sdf