CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100001_p0_t1 (2)

Formula C₁₈H₂₃N₉O₄

MW 429.44

InChIKey STOOMQFEJUVAKR-SBKXQBKMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.97

logP -1.6697

PSA 209.18

MR 107.015

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.30313

PM7_Total_Energy_ev -5376.57016

PM7_Electronic_Energy_ev -47437.76588

PM7_Dipole_Debye 27.84588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -1.846

PM7_COSMO_Area_square_ang 401.46

PM7_COSMO_Volue_cubic_ang 494.2

PM7_Electron_Affinity_ev 1.846

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 6.62

PM7_Global_Hardness_ev 3.31

PM7_Global_Softness_ev 0.3021148036253776

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.8275

PM7_Electrophilicity_ev 4.015760725075529

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])Cc2cnc[nH]2)NC(=O)C(Cc3cnc[nH]3)[NH3+]

Canonical_SMILES O=C([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)[NH3+])Cc1cnc[nH]1)N[C@H](C(=O)O)Cc1cnc[nH]1

InChI 1/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/f/h19,23-27H

InChI_3D 1S/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/p+1/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:14,13,15,2,1,3,5,4,6,8,7,9,17,16,18,11,10,12,27,20,19,21,23,22,24,25,26,30,29,28,31/E:(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;;;;s7;s8;s9;s10s13;s11s14;s12s15;s1d4;s2d5;s3d6;s4s7;s5s8;s6s9;s11s16;s10s18;s17;s12;d10;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;-6.5136,-.5147,0;-.162,4.6537,0;1.3131,.9519,0;-7.0176,1.0268,0;-.3299,6.2668,0;-.3065,.9519,0;-5.7066,.0759,0;-1.1397,4.8642,0;-3.16,1.8779,0;-3.4956,.4097,0;-3.2948,4.2682,0;-1.2577,1.2606,0;-4.7554,-.2328,0;-1.8825,4.1948,0;-2.2089,1.5692,0;-3.8042,-.5414,0;-2.6254,3.5253,0;1.0014,0,0;-7.3242,.0733,0;.3387,5.5209,0;.5007,1.5426,0;-6.0131,1.028,0;-1.2476,5.8586,0;-2.5175,.618,0;-3.3683,2.8559,0;-2.853,-.8501,0;-4.2729,4.0599,0;-3.9029,1.2084,0;-4.165,1.1526,0;-2.9862,5.2194,0;-.2944,-.4041,0;-6.5125,-1.0147,0;.0407,4.1966,0;1.7888,1.1058,0;-7.3123,1.4307,0;-.2252,6.7557,0;-1.1034,1.7361,0;-1.412,.785,0;-4.9097,-.7084,0;-4.6011,.2428,0;-1.5478,3.8233,0;-2.2173,4.5662,0;-2.0545,2.0448,0;-3.9585,-1.017,0;-2.2907,3.1539,0;.4999,2.0426,0;-5.7189,1.4323,0;-1.681,6.1079,0;-2.1828,.2466,0;-3.8439,3.0102,0;-3.0074,-1.3257,0;-2.6987,-.3745,0;-2.3775,-1.0044,0;

Duplicates CHEMBL100001_p0_t1;CHEMBL100001_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t1.sdf

Formula	C₁₈H₂₃N₉O₄
MW	429.44
InChIKey	STOOMQFEJUVAKR-SBKXQBKMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.97
logP	-1.6697
PSA	209.18
MR	107.015
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.30313
PM7_Total_Energy_ev	-5376.57016
PM7_Electronic_Energy_ev	-47437.76588
PM7_Dipole_Debye	27.84588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-1.846
PM7_COSMO_Area_square_ang	401.46
PM7_COSMO_Volue_cubic_ang	494.2
PM7_Electron_Affinity_ev	1.846
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	6.62
PM7_Global_Hardness_ev	3.31
PM7_Global_Softness_ev	0.3021148036253776
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.8275
PM7_Electrophilicity_ev	4.015760725075529
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])Cc2cnc[nH]2)NC(=O)C(Cc3cnc[nH]3)[NH3+]
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)[NH3+])Cc1cnc[nH]1)N[C@H](C(=O)O)Cc1cnc[nH]1
InChI	1/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/f/h19,23-27H
InChI_3D	1S/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/p+1/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:14,13,15,2,1,3,5,4,6,8,7,9,17,16,18,11,10,12,27,20,19,21,23,22,24,25,26,30,29,28,31/E:(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;;;;s7;s8;s9;s10s13;s11s14;s12s15;s1d4;s2d5;s3d6;s4s7;s5s8;s6s9;s11s16;s10s18;s17;s12;d10;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;-6.5136,-.5147,0;-.162,4.6537,0;1.3131,.9519,0;-7.0176,1.0268,0;-.3299,6.2668,0;-.3065,.9519,0;-5.7066,.0759,0;-1.1397,4.8642,0;-3.16,1.8779,0;-3.4956,.4097,0;-3.2948,4.2682,0;-1.2577,1.2606,0;-4.7554,-.2328,0;-1.8825,4.1948,0;-2.2089,1.5692,0;-3.8042,-.5414,0;-2.6254,3.5253,0;1.0014,0,0;-7.3242,.0733,0;.3387,5.5209,0;.5007,1.5426,0;-6.0131,1.028,0;-1.2476,5.8586,0;-2.5175,.618,0;-3.3683,2.8559,0;-2.853,-.8501,0;-4.2729,4.0599,0;-3.9029,1.2084,0;-4.165,1.1526,0;-2.9862,5.2194,0;-.2944,-.4041,0;-6.5125,-1.0147,0;.0407,4.1966,0;1.7888,1.1058,0;-7.3123,1.4307,0;-.2252,6.7557,0;-1.1034,1.7361,0;-1.412,.785,0;-4.9097,-.7084,0;-4.6011,.2428,0;-1.5478,3.8233,0;-2.2173,4.5662,0;-2.0545,2.0448,0;-3.9585,-1.017,0;-2.2907,3.1539,0;.4999,2.0426,0;-5.7189,1.4323,0;-1.681,6.1079,0;-2.1828,.2466,0;-3.8439,3.0102,0;-3.0074,-1.3257,0;-2.6987,-.3745,0;-2.3775,-1.0044,0;
Duplicates	CHEMBL100001_p0_t1;CHEMBL100001_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t1.sdf