CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106251_p7 (6571)

Formula C₁₇H₃₀N₈O₈

MW 474.47

InChIKey GFOJSWCCTWFSJD-GBMMOSPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -5.99

logP -1.5385

PSA 292.91

MR 111.743

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.07472

PM7_Total_Energy_ev -6347.16016

PM7_Electronic_Energy_ev -60545.39601

PM7_Dipole_Debye 8.02423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 402.92

PM7_COSMO_Volue_cubic_ang 536.75

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 2.182040992333901

OPENEYE_Name (3~{S})-3-[[2-[[(2~{R})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate

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

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](NC(=O)C)CCC[NH]=C(N)N

InChI 1/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)/f/h21-25H,18-20H2

InChI_3D 1S/C17H31N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,21,26H,2-7,19-20H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)/t9-,10+,11+/m1/s1

AuxInfo 1/1/N:8,11,12,13,10,9,14,1,16,17,15,2,6,3,4,5,7,19,20,21,18,22,23,24,25,33,26,27,31,32,28,29,30/E:(19,20)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;;s11;s11;;s3s14;s4s12;s5s10;d7s13;s3;s7;s7;s4s9;s1s16;s2s17;s5s15;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s33;s18;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,2.866,0;-2.366,5.366,0;-.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-2.366,6.366,0;-3.2321,4.866,0;-3,0,0;-.5,.866,0;-5.5,.866,0;-8,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-3,1.7321,0;-8,1.7321,0;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-1,2.866,0;-2,2.866,0;-2,1.866,0;-1,1.866,0;-1,3.866,0;-2,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-1.5,.366,0;-6.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.933,6.616,0;-2.799,6.616,0;-3.6651,5.116,0;-3.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-9.433,2.25,0;-1.067,5.116,0;

Duplicates CHEMBL106251_p7;CHEMBL106629_p7;CHEMBL420106_p7;CHEMBL2111672_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p7.sdf

Formula	C₁₇H₃₀N₈O₈
MW	474.47
InChIKey	GFOJSWCCTWFSJD-GBMMOSPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-5.99
logP	-1.5385
PSA	292.91
MR	111.743
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.07472
PM7_Total_Energy_ev	-6347.16016
PM7_Electronic_Energy_ev	-60545.39601
PM7_Dipole_Debye	8.02423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	402.92
PM7_COSMO_Volue_cubic_ang	536.75
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	2.182040992333901
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{R})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](NC(=O)C)CCC[NH]=C(N)N
InChI	1/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)/f/h21-25H,18-20H2
InChI_3D	1S/C17H31N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,21,26H,2-7,19-20H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)/t9-,10+,11+/m1/s1
AuxInfo	1/1/N:8,11,12,13,10,9,14,1,16,17,15,2,6,3,4,5,7,19,20,21,18,22,23,24,25,33,26,27,31,32,28,29,30/E:(19,20)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;;s11;s11;;s3s14;s4s12;s5s10;d7s13;s3;s7;s7;s4s9;s1s16;s2s17;s5s15;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s33;s18;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,2.866,0;-2.366,5.366,0;-.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-2.366,6.366,0;-3.2321,4.866,0;-3,0,0;-.5,.866,0;-5.5,.866,0;-8,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-3,1.7321,0;-8,1.7321,0;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-1,2.866,0;-2,2.866,0;-2,1.866,0;-1,1.866,0;-1,3.866,0;-2,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-1.5,.366,0;-6.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.933,6.616,0;-2.799,6.616,0;-3.6651,5.116,0;-3.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-9.433,2.25,0;-1.067,5.116,0;
Duplicates	CHEMBL106251_p7;CHEMBL106629_p7;CHEMBL420106_p7;CHEMBL2111672_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p7.sdf