CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2413_s0_p7 (585)

Formula C₁₉H₂₉N₈O₆

MW 465.49

InChIKey XSXNZDBLBZXQDO-AULFNHKRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.04

logP 0.5501

PSA 223.82

MR 118.853

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.27123

PM7_Total_Energy_ev -5980.01334

PM7_Electronic_Energy_ev -55549.46354

PM7_Dipole_Debye 16.14078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.526

PM7_LUMO_Energy_ev -4.546

PM7_COSMO_Area_square_ang 421.21

PM7_COSMO_Volue_cubic_ang 541.87

PM7_Electron_Affinity_ev 4.546

PM7_Ionization_Energy_ev 11.526

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -8.036

PM7_Electronigativity_ev 8.036

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 9.251761604584527

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

SMILES c1c[n+](c(=O)[nH]c1N)C2C=CC(C(O2)C(=O)[O-])NC(=O)CC(CCN(C(=[NH2+])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(=[NH2])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)/p+1/fC19H29N8O6/h23-25H,20-22H2/q+1

InChI_3D 1S/C19H30N8O6/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,5,7,9,21-22H2,1-2H3,(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:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1;;;;;;s2;s3;s7s11;s8;;s9;;s17;s16s17;s5s6;d10;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;s20;s21;/rC:;1.1619,4.2226,0;.5199,3.4558,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.6308,1.7807,0;7.2949,4.3449,0;4.2072,5.3093,0;5.8608,8.15,0;2.1479,4.0556,0;.8674,2.5126,0;2.4954,3.1124,0;7.4734,3.361,0;7.565,8.4592,0;5.1912,5.4878,0;7.1591,5.8447,0;6.9806,6.8287,0;6.1751,5.6663,0;1.7348,0,0;5.6823,9.134,0;.8674,1.5126,0;.8674,-1.4976,0;5.0979,7.5035,0;3.8698,4.368,0;6.3536,4.6823,0;6.8021,7.8126,0;2.6023,1.5026,0;4.6142,1.9621,0;8.0578,4.9914,0;3.5607,6.0722,0;1.8569,2.3361,0;3.2962,.8384,0;-.4327,-.2506,0;.989,4.6917,0;.0273,3.5414,0;-.4337,1.2538,0;2.145,4.5556,0;.3752,2.4248,0;2.9269,3.365,0;7.9654,3.4502,0;6.9814,3.2717,0;7.5627,2.869,0;7.2417,8.8406,0;7.8883,8.0777,0;7.9464,8.7824,0;5.2804,4.9958,0;5.1019,5.9798,0;7.2483,5.3528,0;7.651,5.934,0;6.4886,6.7394,0;7.4726,6.9179,0;6.0859,6.1582,0;6.0637,9.4572,0;.4344,-1.7476,0;1.3004,-1.7476,0;4.6272,7.6722,0;5.1871,7.0115,0;4.1931,3.9865,0;5.9721,4.3591,0;2.1675,-.2506,0;5.2116,9.3027,0;

Duplicates ChEBI2413_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p7.sdf

Formula	C₁₉H₂₉N₈O₆
MW	465.49
InChIKey	XSXNZDBLBZXQDO-AULFNHKRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.04
logP	0.5501
PSA	223.82
MR	118.853
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.27123
PM7_Total_Energy_ev	-5980.01334
PM7_Electronic_Energy_ev	-55549.46354
PM7_Dipole_Debye	16.14078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.526
PM7_LUMO_Energy_ev	-4.546
PM7_COSMO_Area_square_ang	421.21
PM7_COSMO_Volue_cubic_ang	541.87
PM7_Electron_Affinity_ev	4.546
PM7_Ionization_Energy_ev	11.526
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-8.036
PM7_Electronigativity_ev	8.036
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	9.251761604584527
OPENEYE_Name	(2~{S},3~{S},6~{R})-3-[[(3~{S})-3-acetamido-5-[[amino(azaniumylidene)methyl]-methyl-amino]pentanoyl]amino]-6-(6-amino-2-oxo-1~{H}-pyrimidin-3-ium-3-yl)-3,6-dihydro-2~{H}-pyran-2-carboxylate
SMILES	c1c[n+](c(=O)[nH]c1N)C2C=CC(C(O2)C(=O)[O-])NC(=O)CC(CCN(C(=[NH2+])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(=[NH2])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)/p+1/fC19H29N8O6/h23-25H,20-22H2/q+1
InChI_3D	1S/C19H30N8O6/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,5,7,9,21-22H2,1-2H3,(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:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1;;;;;;s2;s3;s7s11;s8;;s9;;s17;s16s17;s5s6;d10;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;s20;s21;/rC:;1.1619,4.2226,0;.5199,3.4558,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.6308,1.7807,0;7.2949,4.3449,0;4.2072,5.3093,0;5.8608,8.15,0;2.1479,4.0556,0;.8674,2.5126,0;2.4954,3.1124,0;7.4734,3.361,0;7.565,8.4592,0;5.1912,5.4878,0;7.1591,5.8447,0;6.9806,6.8287,0;6.1751,5.6663,0;1.7348,0,0;5.6823,9.134,0;.8674,1.5126,0;.8674,-1.4976,0;5.0979,7.5035,0;3.8698,4.368,0;6.3536,4.6823,0;6.8021,7.8126,0;2.6023,1.5026,0;4.6142,1.9621,0;8.0578,4.9914,0;3.5607,6.0722,0;1.8569,2.3361,0;3.2962,.8384,0;-.4327,-.2506,0;.989,4.6917,0;.0273,3.5414,0;-.4337,1.2538,0;2.145,4.5556,0;.3752,2.4248,0;2.9269,3.365,0;7.9654,3.4502,0;6.9814,3.2717,0;7.5627,2.869,0;7.2417,8.8406,0;7.8883,8.0777,0;7.9464,8.7824,0;5.2804,4.9958,0;5.1019,5.9798,0;7.2483,5.3528,0;7.651,5.934,0;6.4886,6.7394,0;7.4726,6.9179,0;6.0859,6.1582,0;6.0637,9.4572,0;.4344,-1.7476,0;1.3004,-1.7476,0;4.6272,7.6722,0;5.1871,7.0115,0;4.1931,3.9865,0;5.9721,4.3591,0;2.1675,-.2506,0;5.2116,9.3027,0;
Duplicates	ChEBI2413_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2413_s0_p7.sdf