CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108595 (9209)

Formula C₂₅H₁₇N₃O₄

MW 423.43

InChIKey LMEHASZSUGBNTJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 7

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.8013

PSA 96.95

MR 124.59

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.89792

PM7_Total_Energy_ev -5038.23865

PM7_Electronic_Energy_ev -42790.03619

PM7_Dipole_Debye 9.15108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -1.536

PM7_COSMO_Area_square_ang 394.85

PM7_COSMO_Volue_cubic_ang 455.84

PM7_Electron_Affinity_ev 1.536

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 3.5605683041722744

OPENEYE_Name methyl 13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-7-carboxylate

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)C(=O)OC)C(=O)NC4=O

Canonical_SMILES COC(=O)c1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3

InChI 1/C25H17N3O4/c1-32-25(31)12-7-8-13-15(10-12)26-20-16(13)18-19(24(30)27-23(18)29)17-14-6-2-4-11-5-3-9-28(21(11)14)22(17)20/h2,4,6-8,10,26H,3,5,9H2,1H3,(H,27,29,30)/f/h27H

InChI_3D 1S/C25H17N3O4/c1-32-25(31)12-7-8-13-15(10-12)26-20-16(13)18-19(24(30)27-23(18)29)17-14-6-2-4-11-5-3-9-28(21(11)14)22(17)20/h2,4,6-8,10,26H,3,5,9H2,1H3,(H,27,29,30)

AuxInfo 1/1/N:25,1,23,5,22,2,4,3,24,6,14,13,8,7,15,10,9,12,11,17,16,18,20,19,21,26,28,27,30,29,31,32/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s7;s8;d9;d10s11;s4d6;d5;s6d8;d7s14;s10;s9d17;s11;s12;s13;s14;s22;s23;;s15s17;s16s18s24;s19s20;d19;d20;d21;s21s25;s1;s2;s3;s4;s5;s6;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s28;/rC:;-.5,.866,0;-1.0827,6.4098,0;-.7737,7.3609,0;1,0,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;.2045,7.5688,0;1.5,.866,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;-2.1361,2.6831,0;-2.3052,4.2923,0;.5135,8.5198,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;.1534,10.214,0;1.0646,5.0086,0;1.309,2.6831,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;1.4917,8.7278,0;-.1556,9.263,0;-.25,-.433,0;-1,.866,0;-1.5717,6.3059,0;-1.1082,7.7324,0;1.25,-.433,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4106,0;2.4132,3.0905,0;2.9698,2.7691,0;-.3221,10.3686,0;.6289,10.0595,0;.3079,10.6896,0;1.5619,4.9563,0;-3.3025,3.374,0;

Duplicates CHEMBL108595

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108595.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108595.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108595.sdf

Formula	C₂₅H₁₇N₃O₄
MW	423.43
InChIKey	LMEHASZSUGBNTJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	7
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.8013
PSA	96.95
MR	124.59
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.89792
PM7_Total_Energy_ev	-5038.23865
PM7_Electronic_Energy_ev	-42790.03619
PM7_Dipole_Debye	9.15108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-1.536
PM7_COSMO_Area_square_ang	394.85
PM7_COSMO_Volue_cubic_ang	455.84
PM7_Electron_Affinity_ev	1.536
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	3.5605683041722744
OPENEYE_Name	methyl 13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-7-carboxylate
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)C(=O)OC)C(=O)NC4=O
Canonical_SMILES	COC(=O)c1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3
InChI	1/C25H17N3O4/c1-32-25(31)12-7-8-13-15(10-12)26-20-16(13)18-19(24(30)27-23(18)29)17-14-6-2-4-11-5-3-9-28(21(11)14)22(17)20/h2,4,6-8,10,26H,3,5,9H2,1H3,(H,27,29,30)/f/h27H
InChI_3D	1S/C25H17N3O4/c1-32-25(31)12-7-8-13-15(10-12)26-20-16(13)18-19(24(30)27-23(18)29)17-14-6-2-4-11-5-3-9-28(21(11)14)22(17)20/h2,4,6-8,10,26H,3,5,9H2,1H3,(H,27,29,30)
AuxInfo	1/1/N:25,1,23,5,22,2,4,3,24,6,14,13,8,7,15,10,9,12,11,17,16,18,20,19,21,26,28,27,30,29,31,32/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s7;s8;d9;d10s11;s4d6;d5;s6d8;d7s14;s10;s9d17;s11;s12;s13;s14;s22;s23;;s15s17;s16s18s24;s19s20;d19;d20;d21;s21s25;s1;s2;s3;s4;s5;s6;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s28;/rC:;-.5,.866,0;-1.0827,6.4098,0;-.7737,7.3609,0;1,0,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;.2045,7.5688,0;1.5,.866,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;-2.1361,2.6831,0;-2.3052,4.2923,0;.5135,8.5198,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;.1534,10.214,0;1.0646,5.0086,0;1.309,2.6831,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;1.4917,8.7278,0;-.1556,9.263,0;-.25,-.433,0;-1,.866,0;-1.5717,6.3059,0;-1.1082,7.7324,0;1.25,-.433,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4106,0;2.4132,3.0905,0;2.9698,2.7691,0;-.3221,10.3686,0;.6289,10.0595,0;.3079,10.6896,0;1.5619,4.9563,0;-3.3025,3.374,0;
Duplicates	CHEMBL108595
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108595.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108595.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108595.sdf