CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195949 (2538699)

Formula C₃₀H₂₂N₄O₅

MW 518.53

InChIKey KJHVVYNTLASZMD-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 5.5489

PSA 135.39

MR 146.114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.24775

PM7_Total_Energy_ev -6200.32751

PM7_Electronic_Energy_ev -63770.74768

PM7_Dipole_Debye 4.63106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -2.072

PM7_COSMO_Area_square_ang 425.76

PM7_COSMO_Volue_cubic_ang 601.78

PM7_Electron_Affinity_ev 2.072

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 6.8

PM7_Global_Hardness_ev 3.4

PM7_Global_Softness_ev 0.29411764705882354

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -0.85

PM7_Electrophilicity_ev 4.403350588235294

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

SMILES c1cc(c2c(c1)nc3c(cccc3n2)C(C)OC(=O)c4cccc5c4nc6cccc(c6n5)C(C)O)C(=O)O

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

InChI 1/C30H22N4O5/c1-15(35)17-7-3-11-21-25(17)31-24-14-6-10-20(28(24)34-21)30(38)39-16(2)18-8-4-12-22-26(18)32-23-13-5-9-19(29(36)37)27(23)33-22/h3-16,35H,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H22N4O5/c1-15(35)17-7-3-11-21-25(17)31-24-14-6-10-20(28(24)34-21)30(38)39-16(2)18-8-4-12-22-26(18)32-23-13-5-9-19(29(36)37)27(23)33-22/h3-16,35H,1-2H3,(H,36,37)/t15-,16-/m1/s1

AuxInfo 1/1/N:27,28,3,4,1,2,7,8,5,6,11,12,9,10,29,30,15,16,13,14,19,20,17,18,23,24,21,22,25,26,33,34,31,32,38,35,37,36,39/E:(36,37)/F:27,28,3,4,1,2,7,8,5,6,11,12,9,10,29,30,15,16,13,14,19,20,17,18,23,24,21,22,25,26,33,34,31,32,38,37,35,36,39/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s1;s2;d3;d4;s5;s6;d7;d8;d9;d10;s11;s12;d13s17;d14s18;s15s19;s16s20;s13;s14;;;s15s27;s16s28;d20s21;d19s22;s18d23;s17d24;d25;d26;s25;s29;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s27;s28;s28;s28;s29;s30;s37;s38;/rC:0,1.0056,0;8.3429,2.5195,0;7.3303,7.7338,0;5.2158,.0003,0;;7.3373,2.518,0;8.3384,7.7349,0;5.2154,1.0084,0;.8679,1.5134,0;8.8495,3.3881,0;6.8299,6.8595,0;4.3422,-.5013,0;.8679,-.4978,0;6.8383,3.3852,0;8.8461,6.8617,0;4.3415,1.5149,0;1.7358,1.0056,0;8.3404,4.2553,0;7.3321,5.9918,0;3.4738,-.0003,0;1.7371,0,0;7.3348,4.2551,0;8.3402,5.993,0;3.4735,1.0078,0;.8676,-1.4978,0;5.8383,3.3835,0;10.8461,6.861,0;4.338,3.5149,0;9.8461,6.8614,0;4.3398,2.5149,0;2.6038,-.4989,0;6.8347,5.1211,0;8.8459,5.1214,0;2.6012,1.5123,0;.0014,-1.9975,0;5.3368,4.2487,0;1.7334,-1.9981,0;9.8458,5.8614,0;5.3398,2.5166,0;-.4337,1.2543,0;8.5922,2.0861,0;7.0792,8.1663,0;5.6486,-.2501,0;-.4327,-.2506,0;7.0873,2.085,0;8.5875,8.1684,0;5.6486,1.2581,0;.8679,2.0134,0;9.3495,3.3888,0;6.3299,6.8583,0;4.3417,-1.0013,0;10.8459,6.361,0;10.8462,7.361,0;11.3461,6.8609,0;3.838,3.514,0;4.838,3.5158,0;4.3372,4.0149,0;9.8462,7.3614,0;3.8398,2.514,0;1.7333,-2.4981,0;10.2787,5.6112,0;

Duplicates CHEMBL5195949

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195949.sdf

Formula	C₃₀H₂₂N₄O₅
MW	518.53
InChIKey	KJHVVYNTLASZMD-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	5.5489
PSA	135.39
MR	146.114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.24775
PM7_Total_Energy_ev	-6200.32751
PM7_Electronic_Energy_ev	-63770.74768
PM7_Dipole_Debye	4.63106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-2.072
PM7_COSMO_Area_square_ang	425.76
PM7_COSMO_Volue_cubic_ang	601.78
PM7_Electron_Affinity_ev	2.072
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	6.8
PM7_Global_Hardness_ev	3.4
PM7_Global_Softness_ev	0.29411764705882354
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-0.85
PM7_Electrophilicity_ev	4.403350588235294
OPENEYE_Name	6-[(1~{R})-1-[6-[(1~{R})-1-hydroxyethyl]phenazine-1-carbonyl]oxyethyl]phenazine-1-carboxylic acid
SMILES	c1cc(c2c(c1)nc3c(cccc3n2)C(C)OC(=O)c4cccc5c4nc6cccc(c6n5)C(C)O)C(=O)O
Canonical_SMILES	C[C@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)OC(=O)c1cccc2c1nc1cccc(c1n2)[C@H](O)C
InChI	1/C30H22N4O5/c1-15(35)17-7-3-11-21-25(17)31-24-14-6-10-20(28(24)34-21)30(38)39-16(2)18-8-4-12-22-26(18)32-23-13-5-9-19(29(36)37)27(23)33-22/h3-16,35H,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H22N4O5/c1-15(35)17-7-3-11-21-25(17)31-24-14-6-10-20(28(24)34-21)30(38)39-16(2)18-8-4-12-22-26(18)32-23-13-5-9-19(29(36)37)27(23)33-22/h3-16,35H,1-2H3,(H,36,37)/t15-,16-/m1/s1
AuxInfo	1/1/N:27,28,3,4,1,2,7,8,5,6,11,12,9,10,29,30,15,16,13,14,19,20,17,18,23,24,21,22,25,26,33,34,31,32,38,35,37,36,39/E:(36,37)/F:27,28,3,4,1,2,7,8,5,6,11,12,9,10,29,30,15,16,13,14,19,20,17,18,23,24,21,22,25,26,33,34,31,32,38,37,35,36,39/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s1;s2;d3;d4;s5;s6;d7;d8;d9;d10;s11;s12;d13s17;d14s18;s15s19;s16s20;s13;s14;;;s15s27;s16s28;d20s21;d19s22;s18d23;s17d24;d25;d26;s25;s29;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s27;s28;s28;s28;s29;s30;s37;s38;/rC:0,1.0056,0;8.3429,2.5195,0;7.3303,7.7338,0;5.2158,.0003,0;;7.3373,2.518,0;8.3384,7.7349,0;5.2154,1.0084,0;.8679,1.5134,0;8.8495,3.3881,0;6.8299,6.8595,0;4.3422,-.5013,0;.8679,-.4978,0;6.8383,3.3852,0;8.8461,6.8617,0;4.3415,1.5149,0;1.7358,1.0056,0;8.3404,4.2553,0;7.3321,5.9918,0;3.4738,-.0003,0;1.7371,0,0;7.3348,4.2551,0;8.3402,5.993,0;3.4735,1.0078,0;.8676,-1.4978,0;5.8383,3.3835,0;10.8461,6.861,0;4.338,3.5149,0;9.8461,6.8614,0;4.3398,2.5149,0;2.6038,-.4989,0;6.8347,5.1211,0;8.8459,5.1214,0;2.6012,1.5123,0;.0014,-1.9975,0;5.3368,4.2487,0;1.7334,-1.9981,0;9.8458,5.8614,0;5.3398,2.5166,0;-.4337,1.2543,0;8.5922,2.0861,0;7.0792,8.1663,0;5.6486,-.2501,0;-.4327,-.2506,0;7.0873,2.085,0;8.5875,8.1684,0;5.6486,1.2581,0;.8679,2.0134,0;9.3495,3.3888,0;6.3299,6.8583,0;4.3417,-1.0013,0;10.8459,6.361,0;10.8462,7.361,0;11.3461,6.8609,0;3.838,3.514,0;4.838,3.5158,0;4.3372,4.0149,0;9.8462,7.3614,0;3.8398,2.514,0;1.7333,-2.4981,0;10.2787,5.6112,0;
Duplicates	CHEMBL5195949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195949.sdf