CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187145 (2529042)

Formula C₃₀H₂₀N₄O₅

MW 516.51

InChIKey FLGXCPVRLKKCPA-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.27

logP 5.6302

PSA 143.23

MR 146.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.13341

PM7_Total_Energy_ev -6173.48414

PM7_Electronic_Energy_ev -59431.31233

PM7_Dipole_Debye 4.22543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -2.381

PM7_COSMO_Area_square_ang 461.03

PM7_COSMO_Volue_cubic_ang 577.95

PM7_Electron_Affinity_ev 2.381

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 6.699

PM7_Global_Hardness_ev 3.3495

PM7_Global_Softness_ev 0.29855202268995373

PM7_Chemical_Potential_ev -5.7305

PM7_Electronigativity_ev 5.7305

PM7_Back_Donation_Energy_ev -0.837375

PM7_Electrophilicity_ev 4.9020197417525

OPENEYE_Name 6-acetyl-4-[(1~{R})-1-(6-carboxyphenazin-1-yl)ethyl]phenazine-1-carboxylic acid

SMILES c1cc(c2c(c1)nc3c(ccc(c3n2)C(c4cccc5c4nc6cccc(c6n5)C(=O)O)C)C(=O)O)C(=O)C

Canonical_SMILES C[C@@H](c1ccc(c2c1nc1c(n2)cccc1C(=O)C)C(=O)O)c1cccc2c1nc1cccc(c1n2)C(=O)O

InChI 1/C30H20N4O5/c1-14(16-6-3-9-21-24(16)31-23-11-5-8-19(29(36)37)26(23)32-21)17-12-13-20(30(38)39)28-27(17)34-25-18(15(2)35)7-4-10-22(25)33-28/h3-14H,1-2H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C30H20N4O5/c1-14(16-6-3-9-21-24(16)31-23-11-5-8-19(29(36)37)26(23)32-21)17-12-13-20(30(38)39)28-27(17)34-25-18(15(2)35)7-4-10-22(25)33-28/h3-14H,1-2H3,(H,36,37)(H,38,39)/t14-/m1/s1

AuxInfo 1/1/N:29,28,3,1,2,7,4,5,11,9,10,8,6,30,25,15,16,12,13,14,19,17,18,23,20,21,24,22,26,27,33,32,31,34,35,36,38,37,39/E:(36,37)(38,39)/F:29,28,3,1,2,7,4,5,11,9,10,8,6,30,25,15,16,12,13,14,19,17,18,23,20,21,24,22,26,27,33,32,31,34,35,38,36,39,37/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;s3;s6;s1;s2;d3;s4;s5;d6;d7;d8;d9;d10;s11;d12s17;d13s18;s14;s15s19;s16s22;s12;s13;s14;s25;;s15s16s29;s17d22;d19s21;s18d23;s20d24;d25;d26;d27;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s28;s28;s29;s29;s29;s30;s38;s39;/rC:;8.6782,4.7742,0;3.4624,5.7795,0;0,1.0056,0;8.6782,5.7798,0;5.2158,.0003,0;3.4628,4.7714,0;5.2154,1.0084,0;.8679,-.4978,0;7.8103,4.2664,0;4.336,6.2811,0;.8679,1.5134,0;7.8103,6.2776,0;4.3422,-.5013,0;4.3367,4.2649,0;4.3415,1.5149,0;1.7371,0,0;6.9424,4.7742,0;5.2044,5.7801,0;1.7358,1.0056,0;6.9411,5.7798,0;3.4738,-.0003,0;5.2047,4.772,0;3.4735,1.0078,0;.8679,2.5134,0;7.8107,7.2776,0;4.3412,-1.5013,0;1.7339,3.0134,0;3.3398,2.5132,0;4.3398,2.5149,0;2.6038,-.4989,0;6.0744,6.2787,0;6.077,4.2675,0;2.6012,1.5123,0;.0019,3.0134,0;8.6769,7.7773,0;3.4746,-2.0004,0;6.9448,7.7779,0;5.2067,-2.0022,0;-.4327,-.2506,0;9.112,4.5254,0;3.0297,6.0299,0;-.4337,1.2543,0;9.1109,6.0304,0;5.6486,-.2501,0;3.0297,4.5217,0;5.6486,1.2581,0;.8677,-.9978,0;7.8103,3.7664,0;4.3366,6.7811,0;1.9839,2.5804,0;1.4839,3.4464,0;2.1669,3.2634,0;3.3389,3.0132,0;3.3406,2.0132,0;2.8398,2.5123,0;4.8398,2.5158,0;6.945,8.2779,0;5.2062,-2.5022,0;

Duplicates CHEMBL5187145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187145.sdf

Formula	C₃₀H₂₀N₄O₅
MW	516.51
InChIKey	FLGXCPVRLKKCPA-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.27
logP	5.6302
PSA	143.23
MR	146.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.13341
PM7_Total_Energy_ev	-6173.48414
PM7_Electronic_Energy_ev	-59431.31233
PM7_Dipole_Debye	4.22543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-2.381
PM7_COSMO_Area_square_ang	461.03
PM7_COSMO_Volue_cubic_ang	577.95
PM7_Electron_Affinity_ev	2.381
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	6.699
PM7_Global_Hardness_ev	3.3495
PM7_Global_Softness_ev	0.29855202268995373
PM7_Chemical_Potential_ev	-5.7305
PM7_Electronigativity_ev	5.7305
PM7_Back_Donation_Energy_ev	-0.837375
PM7_Electrophilicity_ev	4.9020197417525
OPENEYE_Name	6-acetyl-4-[(1~{R})-1-(6-carboxyphenazin-1-yl)ethyl]phenazine-1-carboxylic acid
SMILES	c1cc(c2c(c1)nc3c(ccc(c3n2)C(c4cccc5c4nc6cccc(c6n5)C(=O)O)C)C(=O)O)C(=O)C
Canonical_SMILES	C[C@@H](c1ccc(c2c1nc1c(n2)cccc1C(=O)C)C(=O)O)c1cccc2c1nc1cccc(c1n2)C(=O)O
InChI	1/C30H20N4O5/c1-14(16-6-3-9-21-24(16)31-23-11-5-8-19(29(36)37)26(23)32-21)17-12-13-20(30(38)39)28-27(17)34-25-18(15(2)35)7-4-10-22(25)33-28/h3-14H,1-2H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C30H20N4O5/c1-14(16-6-3-9-21-24(16)31-23-11-5-8-19(29(36)37)26(23)32-21)17-12-13-20(30(38)39)28-27(17)34-25-18(15(2)35)7-4-10-22(25)33-28/h3-14H,1-2H3,(H,36,37)(H,38,39)/t14-/m1/s1
AuxInfo	1/1/N:29,28,3,1,2,7,4,5,11,9,10,8,6,30,25,15,16,12,13,14,19,17,18,23,20,21,24,22,26,27,33,32,31,34,35,36,38,37,39/E:(36,37)(38,39)/F:29,28,3,1,2,7,4,5,11,9,10,8,6,30,25,15,16,12,13,14,19,17,18,23,20,21,24,22,26,27,33,32,31,34,35,38,36,39,37/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;s3;s6;s1;s2;d3;s4;s5;d6;d7;d8;d9;d10;s11;d12s17;d13s18;s14;s15s19;s16s22;s12;s13;s14;s25;;s15s16s29;s17d22;d19s21;s18d23;s20d24;d25;d26;d27;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s28;s28;s29;s29;s29;s30;s38;s39;/rC:;8.6782,4.7742,0;3.4624,5.7795,0;0,1.0056,0;8.6782,5.7798,0;5.2158,.0003,0;3.4628,4.7714,0;5.2154,1.0084,0;.8679,-.4978,0;7.8103,4.2664,0;4.336,6.2811,0;.8679,1.5134,0;7.8103,6.2776,0;4.3422,-.5013,0;4.3367,4.2649,0;4.3415,1.5149,0;1.7371,0,0;6.9424,4.7742,0;5.2044,5.7801,0;1.7358,1.0056,0;6.9411,5.7798,0;3.4738,-.0003,0;5.2047,4.772,0;3.4735,1.0078,0;.8679,2.5134,0;7.8107,7.2776,0;4.3412,-1.5013,0;1.7339,3.0134,0;3.3398,2.5132,0;4.3398,2.5149,0;2.6038,-.4989,0;6.0744,6.2787,0;6.077,4.2675,0;2.6012,1.5123,0;.0019,3.0134,0;8.6769,7.7773,0;3.4746,-2.0004,0;6.9448,7.7779,0;5.2067,-2.0022,0;-.4327,-.2506,0;9.112,4.5254,0;3.0297,6.0299,0;-.4337,1.2543,0;9.1109,6.0304,0;5.6486,-.2501,0;3.0297,4.5217,0;5.6486,1.2581,0;.8677,-.9978,0;7.8103,3.7664,0;4.3366,6.7811,0;1.9839,2.5804,0;1.4839,3.4464,0;2.1669,3.2634,0;3.3389,3.0132,0;3.3406,2.0132,0;2.8398,2.5123,0;4.8398,2.5158,0;6.945,8.2779,0;5.2062,-2.5022,0;
Duplicates	CHEMBL5187145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187145.sdf