CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198861 (2541807)

Formula C₂₂H₁₇N₃O₄

MW 387.39

InChIKey ZXBLICLASCFKAG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 4.5626

PSA 115.4

MR 108.981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.30925

PM7_Total_Energy_ev -4670.43831

PM7_Electronic_Energy_ev -36693.46953

PM7_Dipole_Debye 2.12024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -2.256

PM7_COSMO_Area_square_ang 388.85

PM7_COSMO_Volue_cubic_ang 436.88

PM7_Electron_Affinity_ev 2.256

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 6.466

PM7_Global_Hardness_ev 3.233

PM7_Global_Softness_ev 0.30931023816888337

PM7_Chemical_Potential_ev -5.489

PM7_Electronigativity_ev 5.489

PM7_Back_Donation_Energy_ev -0.80825

PM7_Electrophilicity_ev 4.659622796164553

OPENEYE_Name 6-[(1~{R})-1-(2-aminobenzoyl)oxyethyl]phenazine-1-carboxylic acid

SMILES c1ccc(c(c1)C(=O)OC(c2cccc3c2nc4cccc(c4n3)C(=O)O)C)N

Canonical_SMILES C[C@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)OC(=O)c1ccccc1N

InChI 1/C22H17N3O4/c1-12(29-22(28)14-6-2-3-9-16(14)23)13-7-4-10-17-19(13)24-18-11-5-8-15(21(26)27)20(18)25-17/h2-12H,23H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H17N3O4/c1-12(29-22(28)14-6-2-3-9-16(14)23)13-7-4-10-17-19(13)24-18-11-5-8-15(21(26)27)20(18)25-17/h2-12H,23H2,1H3,(H,26,27)/t12-/m1/s1

AuxInfo 1/1/N:21,1,2,4,3,5,7,6,10,9,8,22,13,12,11,18,15,14,17,16,19,20,25,24,23,26,28,27,29/E:(26,27)/F:21,1,2,4,3,5,7,6,10,9,8,22,13,12,11,18,15,14,17,16,19,20,25,24,23,28,26,27,29/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3;d4;s2;s6;d5;d7;d8;s9;d11s14;s13s15;d10s12;s11;s12;;s13s21;d15s16;s14d17;s18;d19;d20;s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s25;s25;s28;/rC:8.3398,2.5158,0;8.8434,3.3798,0;0,1.0056,0;5.2158,.0003,0;7.3398,2.5141,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;8.3419,4.2509,0;.8679,-.4978,0;6.8383,3.3852,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;7.3368,4.2581,0;.8676,-1.4978,0;5.8383,3.3835,0;4.338,3.5149,0;4.3398,2.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.8378,5.1247,0;.0014,-1.9975,0;5.3368,4.2487,0;1.7334,-1.9981,0;5.3398,2.5166,0;8.5893,2.0825,0;9.3434,3.3784,0;-.4337,1.2543,0;5.6486,-.2501,0;7.0899,2.081,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;8.5937,4.6829,0;3.838,3.514,0;4.838,3.5158,0;4.3372,4.0149,0;3.8398,2.514,0;7.0883,5.5574,0;6.3378,5.1253,0;1.7333,-2.4981,0;

Duplicates CHEMBL5198861

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198861.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198861.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198861.sdf

Formula	C₂₂H₁₇N₃O₄
MW	387.39
InChIKey	ZXBLICLASCFKAG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	4.5626
PSA	115.4
MR	108.981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.30925
PM7_Total_Energy_ev	-4670.43831
PM7_Electronic_Energy_ev	-36693.46953
PM7_Dipole_Debye	2.12024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-2.256
PM7_COSMO_Area_square_ang	388.85
PM7_COSMO_Volue_cubic_ang	436.88
PM7_Electron_Affinity_ev	2.256
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	6.466
PM7_Global_Hardness_ev	3.233
PM7_Global_Softness_ev	0.30931023816888337
PM7_Chemical_Potential_ev	-5.489
PM7_Electronigativity_ev	5.489
PM7_Back_Donation_Energy_ev	-0.80825
PM7_Electrophilicity_ev	4.659622796164553
OPENEYE_Name	6-[(1~{R})-1-(2-aminobenzoyl)oxyethyl]phenazine-1-carboxylic acid
SMILES	c1ccc(c(c1)C(=O)OC(c2cccc3c2nc4cccc(c4n3)C(=O)O)C)N
Canonical_SMILES	C[C@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)OC(=O)c1ccccc1N
InChI	1/C22H17N3O4/c1-12(29-22(28)14-6-2-3-9-16(14)23)13-7-4-10-17-19(13)24-18-11-5-8-15(21(26)27)20(18)25-17/h2-12H,23H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H17N3O4/c1-12(29-22(28)14-6-2-3-9-16(14)23)13-7-4-10-17-19(13)24-18-11-5-8-15(21(26)27)20(18)25-17/h2-12H,23H2,1H3,(H,26,27)/t12-/m1/s1
AuxInfo	1/1/N:21,1,2,4,3,5,7,6,10,9,8,22,13,12,11,18,15,14,17,16,19,20,25,24,23,26,28,27,29/E:(26,27)/F:21,1,2,4,3,5,7,6,10,9,8,22,13,12,11,18,15,14,17,16,19,20,25,24,23,28,26,27,29/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3;d4;s2;s6;d5;d7;d8;s9;d11s14;s13s15;d10s12;s11;s12;;s13s21;d15s16;s14d17;s18;d19;d20;s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s25;s25;s28;/rC:8.3398,2.5158,0;8.8434,3.3798,0;0,1.0056,0;5.2158,.0003,0;7.3398,2.5141,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;8.3419,4.2509,0;.8679,-.4978,0;6.8383,3.3852,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;7.3368,4.2581,0;.8676,-1.4978,0;5.8383,3.3835,0;4.338,3.5149,0;4.3398,2.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.8378,5.1247,0;.0014,-1.9975,0;5.3368,4.2487,0;1.7334,-1.9981,0;5.3398,2.5166,0;8.5893,2.0825,0;9.3434,3.3784,0;-.4337,1.2543,0;5.6486,-.2501,0;7.0899,2.081,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;8.5937,4.6829,0;3.838,3.514,0;4.838,3.5158,0;4.3372,4.0149,0;3.8398,2.514,0;7.0883,5.5574,0;6.3378,5.1253,0;1.7333,-2.4981,0;
Duplicates	CHEMBL5198861
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198861.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198861.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198861.sdf