CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104534_p7 (4718)

Formula C₁₄H₂₅N₇O₆

MW 387.4

InChIKey UCYDPZZDAXVXAG-PLLUSXDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.93

logP -0.4065

PSA 243.58

MR 93.1588

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.43448

PM7_Total_Energy_ev -5134.63086

PM7_Electronic_Energy_ev -42909.68415

PM7_Dipole_Debye 6.9485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 356.48

PM7_COSMO_Volue_cubic_ang 429.78

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 2.493018026565465

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

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

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

InChI 1/C14H25N7O6/c1-7(22)20-8(3-2-4-18-14(16)17)13(27)19-6-10(23)21-9(12(15)26)5-11(24)25/h8-9H,2-6H2,1H3,(H2,15,26)(H,19,27)(H,20,22)(H,21,23)(H,24,25)(H4,16,17,18)/f/h18-21H,15-17H2

InChI_3D 1S/C14H26N7O6/c1-7(22)20-8(3-2-4-18-14(16)17)13(27)19-6-10(23)21-9(12(15)26)5-11(24)25/h8-9,18H,2-6,16-17H2,1H3,(H2,15,26)(H,19,27)(H,20,22)(H,21,23)(H,24,25)/t8-,9-/m0/s1

AuxInfo 1/1/N:7,10,11,12,9,8,1,14,13,2,5,3,4,6,16,17,18,15,19,20,21,22,23,26,27,24,25/E:(16,17)(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCN+NNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;;s10;s10;s3s9;s4s11;d6s12;s3;s6;s6;s4s8;s1s14;s2s13;d1;d2;d3;d4;d5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s15;/rC:;2.5,4.3301,0;3,6.9282,0;.5,2.5981,0;.768,7.0622,0;-4.3301,3.2321,0;-.5,-.866,0;2,3.4641,0;1.634,6.5622,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;2.5,6.0622,0;0,1.7321,0;-3.4641,3.7321,0;4,6.9282,0;-4.3301,2.2321,0;-5.1962,3.7321,0;1.5,2.5981,0;-.5,.866,0;2,5.1962,0;1,0,0;3.5,4.3301,0;2.5,7.7942,0;0,3.4641,0;-.0981,6.5622,0;.768,8.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.567,3.7141,0;2.433,3.2141,0;1.384,6.1292,0;1.884,6.9952,0;-1.4821,3.1651,0;-1.9821,2.299,0;-1.116,1.799,0;-.616,2.6651,0;-2.3481,3.6651,0;-2.8481,2.799,0;2.933,5.8122,0;.433,1.4821,0;4.25,6.4952,0;4.25,7.3612,0;-3.8971,1.9821,0;-4.7631,1.9821,0;-5.1962,4.2321,0;-5.6292,3.4821,0;1.75,2.1651,0;-1,.866,0;1.5,5.1962,0;-3.4641,4.2321,0;

Duplicates CHEMBL104534_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104534_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104534_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104534_p7.sdf

Formula	C₁₄H₂₅N₇O₆
MW	387.4
InChIKey	UCYDPZZDAXVXAG-PLLUSXDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.93
logP	-0.4065
PSA	243.58
MR	93.1588
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.43448
PM7_Total_Energy_ev	-5134.63086
PM7_Electronic_Energy_ev	-42909.68415
PM7_Dipole_Debye	6.9485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	356.48
PM7_COSMO_Volue_cubic_ang	429.78
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	2.493018026565465
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-4-amino-4-oxo-butanoate
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)N)CC(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	O=C(N[C@H](C(=O)N)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N
InChI	1/C14H25N7O6/c1-7(22)20-8(3-2-4-18-14(16)17)13(27)19-6-10(23)21-9(12(15)26)5-11(24)25/h8-9H,2-6H2,1H3,(H2,15,26)(H,19,27)(H,20,22)(H,21,23)(H,24,25)(H4,16,17,18)/f/h18-21H,15-17H2
InChI_3D	1S/C14H26N7O6/c1-7(22)20-8(3-2-4-18-14(16)17)13(27)19-6-10(23)21-9(12(15)26)5-11(24)25/h8-9,18H,2-6,16-17H2,1H3,(H2,15,26)(H,19,27)(H,20,22)(H,21,23)(H,24,25)/t8-,9-/m0/s1
AuxInfo	1/1/N:7,10,11,12,9,8,1,14,13,2,5,3,4,6,16,17,18,15,19,20,21,22,23,26,27,24,25/E:(16,17)(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCN+NNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;;s10;s10;s3s9;s4s11;d6s12;s3;s6;s6;s4s8;s1s14;s2s13;d1;d2;d3;d4;d5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s15;/rC:;2.5,4.3301,0;3,6.9282,0;.5,2.5981,0;.768,7.0622,0;-4.3301,3.2321,0;-.5,-.866,0;2,3.4641,0;1.634,6.5622,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;2.5,6.0622,0;0,1.7321,0;-3.4641,3.7321,0;4,6.9282,0;-4.3301,2.2321,0;-5.1962,3.7321,0;1.5,2.5981,0;-.5,.866,0;2,5.1962,0;1,0,0;3.5,4.3301,0;2.5,7.7942,0;0,3.4641,0;-.0981,6.5622,0;.768,8.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.567,3.7141,0;2.433,3.2141,0;1.384,6.1292,0;1.884,6.9952,0;-1.4821,3.1651,0;-1.9821,2.299,0;-1.116,1.799,0;-.616,2.6651,0;-2.3481,3.6651,0;-2.8481,2.799,0;2.933,5.8122,0;.433,1.4821,0;4.25,6.4952,0;4.25,7.3612,0;-3.8971,1.9821,0;-4.7631,1.9821,0;-5.1962,4.2321,0;-5.6292,3.4821,0;1.75,2.1651,0;-1,.866,0;1.5,5.1962,0;-3.4641,4.2321,0;
Duplicates	CHEMBL104534_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104534_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104534_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104534_p7.sdf