CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191111_p7 (2533394)

Formula C₂₀H₂₅N₄O₄

MW 385.44

InChIKey HDMHVLLEATXQNL-NZWKPKCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.4321

PSA 123.54

MR 115.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.64441

PM7_Total_Energy_ev -4714.08955

PM7_Electronic_Energy_ev -35397.80679

PM7_Dipole_Debye 34.50645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -3.949

PM7_COSMO_Area_square_ang 424.32

PM7_COSMO_Volue_cubic_ang 455.14

PM7_Electron_Affinity_ev 3.949

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 6.031

PM7_Global_Hardness_ev 3.0155

PM7_Global_Softness_ev 0.331619963521804

PM7_Chemical_Potential_ev -6.9645

PM7_Electronigativity_ev 6.9645

PM7_Back_Donation_Energy_ev -0.753875

PM7_Electrophilicity_ev 8.042490507378544

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

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

Canonical_SMILES COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)CCCCNC1=[NH]CCN1

InChI 1/C20H24N4O4/c1-28-19(27)14-10-13-5-6-15(12-16(13)17(25)11-14)24-18(26)4-2-3-7-21-20-22-8-9-23-20/h5-6,10-12,25H,2-4,7-9H2,1H3,(H,24,26)(H2,21,22,23)/p+1/fC20H25N4O4/h21-24H/q+1

InChI_3D 1S/C20H25N4O4/c1-28-19(27)14-10-13-5-6-15(12-16(13)17(25)11-14)24-18(26)4-2-3-7-21-20-22-8-9-23-20/h5-6,10-12,21-23,25H,2-4,7-9H2,1H3,(H,24,26)

AuxInfo 1/1/N:16,18,19,17,1,2,20,14,15,3,5,4,6,8,9,7,10,13,12,11,24,21,22,23,27,26,25,28/E:(8,9)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;;s8;;;s14;;s13;s17;s18;s19;d11s14;s11s15;s9s13;s11s20;d12;d13;s10;s12s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s27;s21;/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;4.0311,13.6757,0;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;3.5421,13.7797,0;4.5202,13.5716,0;4.1352,14.1647,0;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 CHEMBL5191111_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191111_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191111_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191111_p7.sdf

Formula	C₂₀H₂₅N₄O₄
MW	385.44
InChIKey	HDMHVLLEATXQNL-NZWKPKCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.4321
PSA	123.54
MR	115.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.64441
PM7_Total_Energy_ev	-4714.08955
PM7_Electronic_Energy_ev	-35397.80679
PM7_Dipole_Debye	34.50645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-3.949
PM7_COSMO_Area_square_ang	424.32
PM7_COSMO_Volue_cubic_ang	455.14
PM7_Electron_Affinity_ev	3.949
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	6.031
PM7_Global_Hardness_ev	3.0155
PM7_Global_Softness_ev	0.331619963521804
PM7_Chemical_Potential_ev	-6.9645
PM7_Electronigativity_ev	6.9645
PM7_Back_Donation_Energy_ev	-0.753875
PM7_Electrophilicity_ev	8.042490507378544
OPENEYE_Name	methyl 6-[5-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)pentanoylamino]-4-hydroxy-naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)CCCCNC3=[NH+]CCN3
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)CCCCNC1=[NH]CCN1
InChI	1/C20H24N4O4/c1-28-19(27)14-10-13-5-6-15(12-16(13)17(25)11-14)24-18(26)4-2-3-7-21-20-22-8-9-23-20/h5-6,10-12,25H,2-4,7-9H2,1H3,(H,24,26)(H2,21,22,23)/p+1/fC20H25N4O4/h21-24H/q+1
InChI_3D	1S/C20H25N4O4/c1-28-19(27)14-10-13-5-6-15(12-16(13)17(25)11-14)24-18(26)4-2-3-7-21-20-22-8-9-23-20/h5-6,10-12,21-23,25H,2-4,7-9H2,1H3,(H,24,26)
AuxInfo	1/1/N:16,18,19,17,1,2,20,14,15,3,5,4,6,8,9,7,10,13,12,11,24,21,22,23,27,26,25,28/E:(8,9)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;;s8;;;s14;;s13;s17;s18;s19;d11s14;s11s15;s9s13;s11s20;d12;d13;s10;s12s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s27;s21;/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;4.0311,13.6757,0;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;3.5421,13.7797,0;4.5202,13.5716,0;4.1352,14.1647,0;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	CHEMBL5191111_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191111_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191111_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191111_p7.sdf