CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108240 (8804)

Formula C₂₁H₁₉N₅O₄

MW 405.41

InChIKey YAJXQGOCFIUGQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.0017

PSA 115.15

MR 109.785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.0491

PM7_Total_Energy_ev -4944.58024

PM7_Electronic_Energy_ev -39937.32194

PM7_Dipole_Debye 3.74022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 408.33

PM7_COSMO_Volue_cubic_ang 467.71

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.3968930809399476

OPENEYE_Name (~{Z})-1-[1-[(3,5-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-hydroxy-3-(1~{H}-indol-3-yl)prop-2-en-1-one

SMILES c1ccc2c(c1)c(c[nH]2)C(=CC(=O)c3nnnn3Cc4cc(cc(c4)OC)OC)O

Canonical_SMILES COc1cc(cc(c1)OC)Cn1nnnc1C(=O)/C=C(/c1c[nH]c2c1cccc2)O

InChI 1/C21H19N5O4/c1-29-14-7-13(8-15(9-14)30-2)12-26-21(23-24-25-26)20(28)10-19(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,22,27H,12H2,1-2H3

InChI_3D 1S/C21H19N5O4/c1-29-14-7-13(8-15(9-14)30-2)12-26-21(23-24-25-26)20(28)10-19(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,22,27H,12H2,1-2H3/b19-10-

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,16,8,21,11,13,14,9,10,12,17,18,15,25,22,23,24,26,28,27,29,30/E:(1,2)(7,8)(14,15)(29,30)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d5s6;d4s9;s5d7;d6s7;;;s10w16;s15s16;;;s11;d15;s22;d23;s8s12;s15s21s24;d18;s17;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.8216,-4.9029,0;4.1199,-6.4898,0;5.8449,-6.3042,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.0123,-5.4904,0;1.736,1.0058,0;5.7374,-5.3047,0;5.0367,-6.9018,0;1.9734,-3.7009,0;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;7.4592,-5.1169,0;4.3362,-8.4858,0;3.0984,-5.0846,0;.9792,-3.5932,0;.5714,-4.5079,0;1.3139,-5.1803,0;2.6938,1.3169,0;2.1844,-4.6788,0;3.6207,-3.1657,0;3.9809,-1.4715,0;6.5441,-4.7138,0;5.1437,-7.896,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7681,-4.4058,0;3.7152,-6.7835,0;6.3028,-6.505,0;3.7858,.5023,0;1.8445,-1.9027,0;7.2576,-5.5745,0;7.6608,-4.6593,0;7.9168,-5.3184,0;4.0413,-8.0821,0;4.6311,-8.8896,0;3.9324,-8.7807,0;2.8955,-5.5416,0;3.3012,-4.6276,0;2.8483,1.7924,0;4.3155,-1.1,0;

Duplicates CHEMBL108240

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108240.sdf

Formula	C₂₁H₁₉N₅O₄
MW	405.41
InChIKey	YAJXQGOCFIUGQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.0017
PSA	115.15
MR	109.785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.0491
PM7_Total_Energy_ev	-4944.58024
PM7_Electronic_Energy_ev	-39937.32194
PM7_Dipole_Debye	3.74022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	408.33
PM7_COSMO_Volue_cubic_ang	467.71
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.3968930809399476
OPENEYE_Name	(~{Z})-1-[1-[(3,5-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-hydroxy-3-(1~{H}-indol-3-yl)prop-2-en-1-one
SMILES	c1ccc2c(c1)c(c[nH]2)C(=CC(=O)c3nnnn3Cc4cc(cc(c4)OC)OC)O
Canonical_SMILES	COc1cc(cc(c1)OC)Cn1nnnc1C(=O)/C=C(/c1c[nH]c2c1cccc2)O
InChI	1/C21H19N5O4/c1-29-14-7-13(8-15(9-14)30-2)12-26-21(23-24-25-26)20(28)10-19(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,22,27H,12H2,1-2H3
InChI_3D	1S/C21H19N5O4/c1-29-14-7-13(8-15(9-14)30-2)12-26-21(23-24-25-26)20(28)10-19(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,22,27H,12H2,1-2H3/b19-10-
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,16,8,21,11,13,14,9,10,12,17,18,15,25,22,23,24,26,28,27,29,30/E:(1,2)(7,8)(14,15)(29,30)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d5s6;d4s9;s5d7;d6s7;;;s10w16;s15s16;;;s11;d15;s22;d23;s8s12;s15s21s24;d18;s17;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.8216,-4.9029,0;4.1199,-6.4898,0;5.8449,-6.3042,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.0123,-5.4904,0;1.736,1.0058,0;5.7374,-5.3047,0;5.0367,-6.9018,0;1.9734,-3.7009,0;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;7.4592,-5.1169,0;4.3362,-8.4858,0;3.0984,-5.0846,0;.9792,-3.5932,0;.5714,-4.5079,0;1.3139,-5.1803,0;2.6938,1.3169,0;2.1844,-4.6788,0;3.6207,-3.1657,0;3.9809,-1.4715,0;6.5441,-4.7138,0;5.1437,-7.896,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7681,-4.4058,0;3.7152,-6.7835,0;6.3028,-6.505,0;3.7858,.5023,0;1.8445,-1.9027,0;7.2576,-5.5745,0;7.6608,-4.6593,0;7.9168,-5.3184,0;4.0413,-8.0821,0;4.6311,-8.8896,0;3.9324,-8.7807,0;2.8955,-5.5416,0;3.3012,-4.6276,0;2.8483,1.7924,0;4.3155,-1.1,0;
Duplicates	CHEMBL108240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108240.sdf