CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107629_p7 (8154)

Formula C₂₃H₃₄N₈O₈

MW 550.57

InChIKey HIHMFMRWDHZZTO-XPHSKQMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.78

logP 0.4175

PSA 292.91

MR 137.092

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.10571

PM7_Total_Energy_ev -7138.73593

PM7_Electronic_Energy_ev -71279.22128

PM7_Dipole_Debye 14.37448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 502.84

PM7_COSMO_Volue_cubic_ang 651.8

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.314734549932826

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

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C)O

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N

InChI 1/C23H34N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,33H,2-3,8-11H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)(H4,25,26,27)/f/h27-31H,24-26H2

InChI_3D 1S/C23H35N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,27,33H,2-3,8-11,25-26H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:14,18,19,1,2,3,4,20,15,17,16,7,5,6,22,21,23,8,12,9,10,11,13,25,26,27,24,28,29,30,31,32,38,33,37,39,34,35,36/E:(4,5)(6,7)(25,26)(35,36)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;s5;s8;s12;;s18;s18;s9s15;s10s19;s11s17;d13s20;s9;s13;s13;s10s16;s7s22;s8s23;s11s21;d7;d8;d9;d10;d11;d12;s6;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s38;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.732,-7.7321,0;-2.366,-5.366,0;1,-2,0;-4.866,-6.2321,0;-.866,-3.5,0;-.866,-6.5,0;-6,-2.7321,0;-6.732,-8.7321,0;0,-1,0;-3.366,-5.366,0;-.866,-5.5,0;-6.866,-5.2321,0;-6.866,-6.2321,0;-6.866,-4.2321,0;0,-2,0;-5.866,-6.2321,0;-.866,-4.5,0;-6.866,-3.2321,0;1.5,-2.866,0;-5.134,-3.2321,0;-6,-1.7321,0;-4.366,-5.366,0;-5.866,-7.2321,0;-1.866,-4.5,0;0,-3,0;-7.5981,-7.2321,0;-1.866,-6.2321,0;1.5,-1.134,0;-4.366,-7.0981,0;-1.7321,-3,0;0,-7,0;0,3.0104,0;-1.7321,-7,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.232,-8.7321,0;-6.232,-8.7321,0;-6.732,-9.2321,0;-.5,-1,0;.5,-1,0;-3.366,-5.866,0;-3.366,-4.866,0;-.366,-5.5,0;-1.366,-5.5,0;-7.366,-5.2321,0;-6.366,-5.2321,0;-6.866,-6.7321,0;-7.366,-6.2321,0;-7.366,-4.2321,0;-6.366,-4.2321,0;-.5,-2,0;-5.866,-5.7321,0;-.366,-4.5,0;1.25,-3.299,0;2,-2.866,0;-5.134,-3.7321,0;-4.701,-2.9821,0;-5.567,-1.4821,0;-6.433,-1.4821,0;-4.616,-4.933,0;-5.433,-7.4821,0;-2.116,-4.067,0;.433,-3.25,0;-.433,3.2604,0;-7.299,-2.9821,0;

Duplicates CHEMBL107629_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p7.sdf

Formula	C₂₃H₃₄N₈O₈
MW	550.57
InChIKey	HIHMFMRWDHZZTO-XPHSKQMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.78
logP	0.4175
PSA	292.91
MR	137.092
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.10571
PM7_Total_Energy_ev	-7138.73593
PM7_Electronic_Energy_ev	-71279.22128
PM7_Dipole_Debye	14.37448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	502.84
PM7_COSMO_Volue_cubic_ang	651.8
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.314734549932826
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C)O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N
InChI	1/C23H34N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,33H,2-3,8-11H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)(H4,25,26,27)/f/h27-31H,24-26H2
InChI_3D	1S/C23H35N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,27,33H,2-3,8-11,25-26H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:14,18,19,1,2,3,4,20,15,17,16,7,5,6,22,21,23,8,12,9,10,11,13,25,26,27,24,28,29,30,31,32,38,33,37,39,34,35,36/E:(4,5)(6,7)(25,26)(35,36)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;s5;s8;s12;;s18;s18;s9s15;s10s19;s11s17;d13s20;s9;s13;s13;s10s16;s7s22;s8s23;s11s21;d7;d8;d9;d10;d11;d12;s6;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s38;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.732,-7.7321,0;-2.366,-5.366,0;1,-2,0;-4.866,-6.2321,0;-.866,-3.5,0;-.866,-6.5,0;-6,-2.7321,0;-6.732,-8.7321,0;0,-1,0;-3.366,-5.366,0;-.866,-5.5,0;-6.866,-5.2321,0;-6.866,-6.2321,0;-6.866,-4.2321,0;0,-2,0;-5.866,-6.2321,0;-.866,-4.5,0;-6.866,-3.2321,0;1.5,-2.866,0;-5.134,-3.2321,0;-6,-1.7321,0;-4.366,-5.366,0;-5.866,-7.2321,0;-1.866,-4.5,0;0,-3,0;-7.5981,-7.2321,0;-1.866,-6.2321,0;1.5,-1.134,0;-4.366,-7.0981,0;-1.7321,-3,0;0,-7,0;0,3.0104,0;-1.7321,-7,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.232,-8.7321,0;-6.232,-8.7321,0;-6.732,-9.2321,0;-.5,-1,0;.5,-1,0;-3.366,-5.866,0;-3.366,-4.866,0;-.366,-5.5,0;-1.366,-5.5,0;-7.366,-5.2321,0;-6.366,-5.2321,0;-6.866,-6.7321,0;-7.366,-6.2321,0;-7.366,-4.2321,0;-6.366,-4.2321,0;-.5,-2,0;-5.866,-5.7321,0;-.366,-4.5,0;1.25,-3.299,0;2,-2.866,0;-5.134,-3.7321,0;-4.701,-2.9821,0;-5.567,-1.4821,0;-6.433,-1.4821,0;-4.616,-4.933,0;-5.433,-7.4821,0;-2.116,-4.067,0;.433,-3.25,0;-.433,3.2604,0;-7.299,-2.9821,0;
Duplicates	CHEMBL107629_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p7.sdf