CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187980_p7 (2529922)

Formula C₁₉H₂₂N₄O₄

MW 370.41

InChIKey YZRJDUYEIFZXGM-MDOSNDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.3437

PSA 134.54

MR 111.463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.96624

PM7_Total_Energy_ev -4554.00731

PM7_Electronic_Energy_ev -34132.36638

PM7_Dipole_Debye 59.09536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.477

PM7_LUMO_Energy_ev -2.644

PM7_COSMO_Area_square_ang 392.23

PM7_COSMO_Volue_cubic_ang 434.26

PM7_Electron_Affinity_ev 2.644

PM7_Ionization_Energy_ev 6.477

PM7_Energy_Gap_ev 3.833

PM7_Global_Hardness_ev 1.9165

PM7_Global_Softness_ev 0.5217845030002609

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.479125

PM7_Electrophilicity_ev 5.426078854683016

OPENEYE_Name 6-[5-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)pentanoylamino]-4-hydroxy-naphthalene-2-carboxylate

SMILES c1cc(cc2c1cc(cc2O)C(=O)[O-])NC(=O)CCCCNC3=[NH+]CCN3

Canonical_SMILES O=C(Nc1ccc2c(c1)c(O)cc(c2)C(=O)O)CCCCNC1=[NH]CCN1

InChI 1/C19H22N4O4/c24-16-10-13(18(26)27)9-12-4-5-14(11-15(12)16)23-17(25)3-1-2-6-20-19-21-7-8-22-19/h4-5,9-11,24H,1-3,6-8H2,(H,23,25)(H,26,27)(H2,20,21,22)/f/h20-23H

InChI_3D 1S/C19H23N4O4/c24-16-10-13(18(26)27)9-12-4-5-14(11-15(12)16)23-17(25)3-1-2-6-20-19-21-7-8-22-19/h4-5,9-11,20-22,24H,1-3,6-8H2,(H,23,25)(H,26,27)

AuxInfo 1/1/N:17,18,16,1,2,19,14,15,3,5,4,6,8,9,7,10,13,12,11,23,20,21,22,26,25,24,27/E:(7,8)(21,22)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;;s8;;;s14;s13;s16;s17;s18;d11s14;s11s15;s9s13;s11s19;d12;d13;s10;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s26;s20;/rC:2.2424,9.4524,0;2.0304,8.4702,0;3.4068,10.7398,0;3.7367,8.1061,0;5.1043,10.3761,0;3.1936,9.7611,0;3.9407,9.088,0;4.358,11.0502,0;2.7776,7.797,0;4.8993,9.3916,0;1.3131,.9519,0;4.5661,12.0283,0;3.3106,6.149,0;;-.3065,.9519,0;3.1014,5.1711,0;2.8922,4.1933,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;2.5684,6.8191,0;2.2646,1.2597,0;5.5172,12.3372,0;4.2621,6.4568,0;5.6414,8.7213,0;3.823,12.6976,0;1.8714,9.7876,0;1.5546,8.3165,0;3.0359,11.0751,0;4.1086,7.772,0;5.5796,10.5312,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.5903,5.0665,0;2.6125,5.2757,0;3.3811,4.0887,0;2.4033,4.2979,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;.4999,2.0426,0;2.0926,6.6652,0;2.6357,.9246,0;6.1172,8.8751,0;1.2948,-.4048,0;

Duplicates CHEMBL5187980_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p7.sdf

Formula	C₁₉H₂₂N₄O₄
MW	370.41
InChIKey	YZRJDUYEIFZXGM-MDOSNDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.3437
PSA	134.54
MR	111.463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.96624
PM7_Total_Energy_ev	-4554.00731
PM7_Electronic_Energy_ev	-34132.36638
PM7_Dipole_Debye	59.09536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.477
PM7_LUMO_Energy_ev	-2.644
PM7_COSMO_Area_square_ang	392.23
PM7_COSMO_Volue_cubic_ang	434.26
PM7_Electron_Affinity_ev	2.644
PM7_Ionization_Energy_ev	6.477
PM7_Energy_Gap_ev	3.833
PM7_Global_Hardness_ev	1.9165
PM7_Global_Softness_ev	0.5217845030002609
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.479125
PM7_Electrophilicity_ev	5.426078854683016
OPENEYE_Name	6-[5-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)pentanoylamino]-4-hydroxy-naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)[O-])NC(=O)CCCCNC3=[NH+]CCN3
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(O)cc(c2)C(=O)O)CCCCNC1=[NH]CCN1
InChI	1/C19H22N4O4/c24-16-10-13(18(26)27)9-12-4-5-14(11-15(12)16)23-17(25)3-1-2-6-20-19-21-7-8-22-19/h4-5,9-11,24H,1-3,6-8H2,(H,23,25)(H,26,27)(H2,20,21,22)/f/h20-23H
InChI_3D	1S/C19H23N4O4/c24-16-10-13(18(26)27)9-12-4-5-14(11-15(12)16)23-17(25)3-1-2-6-20-19-21-7-8-22-19/h4-5,9-11,20-22,24H,1-3,6-8H2,(H,23,25)(H,26,27)
AuxInfo	1/1/N:17,18,16,1,2,19,14,15,3,5,4,6,8,9,7,10,13,12,11,23,20,21,22,26,25,24,27/E:(7,8)(21,22)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;;s8;;;s14;s13;s16;s17;s18;d11s14;s11s15;s9s13;s11s19;d12;d13;s10;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s26;s20;/rC:2.2424,9.4524,0;2.0304,8.4702,0;3.4068,10.7398,0;3.7367,8.1061,0;5.1043,10.3761,0;3.1936,9.7611,0;3.9407,9.088,0;4.358,11.0502,0;2.7776,7.797,0;4.8993,9.3916,0;1.3131,.9519,0;4.5661,12.0283,0;3.3106,6.149,0;;-.3065,.9519,0;3.1014,5.1711,0;2.8922,4.1933,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;2.5684,6.8191,0;2.2646,1.2597,0;5.5172,12.3372,0;4.2621,6.4568,0;5.6414,8.7213,0;3.823,12.6976,0;1.8714,9.7876,0;1.5546,8.3165,0;3.0359,11.0751,0;4.1086,7.772,0;5.5796,10.5312,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.5903,5.0665,0;2.6125,5.2757,0;3.3811,4.0887,0;2.4033,4.2979,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;.4999,2.0426,0;2.0926,6.6652,0;2.6357,.9246,0;6.1172,8.8751,0;1.2948,-.4048,0;
Duplicates	CHEMBL5187980_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p7.sdf