CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187980_p0 (2529921)

Formula C₁₉H₂₂N₄O₄

MW 370.41

InChIKey YZRJDUYEIFZXGM-YKIMTMHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

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 -0.13

logP 2.1295

PSA 123.05

MR 110.5

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.15477

PM7_Total_Energy_ev -4556.61862

PM7_Electronic_Energy_ev -32960.08935

PM7_Dipole_Debye 4.66398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 401.83

PM7_COSMO_Volue_cubic_ang 432.32

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 3.2558583000137875

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

SMILES c1cc(cc2c1cc(cc2O)C(=O)O)NC(=O)CCCCNC3=NCCN3

Canonical_SMILES O=C(Nc1ccc2c(c1)c(O)cc(c2)C(=O)O)CCCCNC1=NCCN1

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/h20-21,23,26H

InChI_3D 1S/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)

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:17,18,16,1,2,19,15,14,3,5,4,6,8,9,7,10,13,12,11,23,21,20,22,26,25,27,24/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.9271,13.1866,0;

Duplicates CHEMBL5187980_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p0.sdf

Formula	C₁₉H₂₂N₄O₄
MW	370.41
InChIKey	YZRJDUYEIFZXGM-YKIMTMHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
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	-0.13
logP	2.1295
PSA	123.05
MR	110.5
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.15477
PM7_Total_Energy_ev	-4556.61862
PM7_Electronic_Energy_ev	-32960.08935
PM7_Dipole_Debye	4.66398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	401.83
PM7_COSMO_Volue_cubic_ang	432.32
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	3.2558583000137875
OPENEYE_Name	6-[5-(4,5-dihydro-1~{H}-imidazol-2-ylamino)pentanoylamino]-4-hydroxy-naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2O)C(=O)O)NC(=O)CCCCNC3=NCCN3
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(O)cc(c2)C(=O)O)CCCCNC1=NCCN1
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/h20-21,23,26H
InChI_3D	1S/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)
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:17,18,16,1,2,19,15,14,3,5,4,6,8,9,7,10,13,12,11,23,21,20,22,26,25,27,24/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.9271,13.1866,0;
Duplicates	CHEMBL5187980_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187980_p0.sdf