CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111081 (12023)

Formula C₂₀H₁₇N₅O₃

MW 375.39

InChIKey XTUCKITUNBMUPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.9931

PSA 105.92

MR 103.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.30137

PM7_Total_Energy_ev -4499.68355

PM7_Electronic_Energy_ev -34655.28044

PM7_Dipole_Debye 2.78761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 384.44

PM7_COSMO_Volue_cubic_ang 429.04

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.2902333962755566

OPENEYE_Name (~{Z})-3-hydroxy-3-(1~{H}-indol-3-yl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-en-1-one

SMILES c1ccc2c(c1)c(c[nH]2)C(=CC(=O)c3nnnn3Cc4ccc(cc4)OC)O

Canonical_SMILES COc1ccc(cc1)Cn1nnnc1C(=O)/C=C(/c1c[nH]c2c1cccc2)O

InChI 1/C20H17N5O3/c1-28-14-8-6-13(7-9-14)12-25-20(22-23-24-25)19(27)10-18(26)16-11-21-17-5-3-2-4-15(16)17/h2-11,21,26H,12H2,1H3

InChI_3D 1S/C20H17N5O3/c1-28-14-8-6-13(7-9-14)12-25-20(22-23-24-25)19(27)10-18(26)16-11-21-17-5-3-2-4-15(16)17/h2-11,21,26H,12H2,1H3/b18-10-

AuxInfo 1/0/N:19,1,2,3,6,4,5,7,8,16,9,20,12,14,10,11,13,17,18,15,24,21,22,23,25,27,26,28/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;;;s11w16;s15s16;;s12;d15;s21;d22;s9s13;s15s20s23;d18;s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s19;s20;s20;s24;s27;/rC:;0,1.0058,0;.868,-.4978,0;4.819,-4.8994,0;4.115,-6.4851,0;.868,1.5138,0;5.7378,-5.3073,0;5.0337,-6.893,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.0123,-5.4904,0;1.736,1.0058,0;5.8498,-6.3062,0;1.9734,-3.7009,0;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;7.5721,-6.1233,0;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;6.7637,-6.712,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.7655,-4.4023,0;3.7104,-6.7789,0;.868,2.0138,0;6.1411,-5.0118,0;5.085,-7.3904,0;3.7858,.5023,0;1.8445,-1.9027,0;7.2778,-5.7191,0;7.8665,-6.5275,0;7.9763,-5.829,0;2.8955,-5.5416,0;3.3012,-4.6276,0;2.8483,1.7924,0;4.3155,-1.1,0;

Duplicates CHEMBL111081;CHEMBL472878_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111081.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111081.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111081.sdf

Formula	C₂₀H₁₇N₅O₃
MW	375.39
InChIKey	XTUCKITUNBMUPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.9931
PSA	105.92
MR	103.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.30137
PM7_Total_Energy_ev	-4499.68355
PM7_Electronic_Energy_ev	-34655.28044
PM7_Dipole_Debye	2.78761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	384.44
PM7_COSMO_Volue_cubic_ang	429.04
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.2902333962755566
OPENEYE_Name	(~{Z})-3-hydroxy-3-(1~{H}-indol-3-yl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-en-1-one
SMILES	c1ccc2c(c1)c(c[nH]2)C(=CC(=O)c3nnnn3Cc4ccc(cc4)OC)O
Canonical_SMILES	COc1ccc(cc1)Cn1nnnc1C(=O)/C=C(/c1c[nH]c2c1cccc2)O
InChI	1/C20H17N5O3/c1-28-14-8-6-13(7-9-14)12-25-20(22-23-24-25)19(27)10-18(26)16-11-21-17-5-3-2-4-15(16)17/h2-11,21,26H,12H2,1H3
InChI_3D	1S/C20H17N5O3/c1-28-14-8-6-13(7-9-14)12-25-20(22-23-24-25)19(27)10-18(26)16-11-21-17-5-3-2-4-15(16)17/h2-11,21,26H,12H2,1H3/b18-10-
AuxInfo	1/0/N:19,1,2,3,6,4,5,7,8,16,9,20,12,14,10,11,13,17,18,15,24,21,22,23,25,27,26,28/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;;;s11w16;s15s16;;s12;d15;s21;d22;s9s13;s15s20s23;d18;s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s19;s20;s20;s24;s27;/rC:;0,1.0058,0;.868,-.4978,0;4.819,-4.8994,0;4.115,-6.4851,0;.868,1.5138,0;5.7378,-5.3073,0;5.0337,-6.893,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.0123,-5.4904,0;1.736,1.0058,0;5.8498,-6.3062,0;1.9734,-3.7009,0;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;7.5721,-6.1233,0;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;6.7637,-6.712,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.7655,-4.4023,0;3.7104,-6.7789,0;.868,2.0138,0;6.1411,-5.0118,0;5.085,-7.3904,0;3.7858,.5023,0;1.8445,-1.9027,0;7.2778,-5.7191,0;7.8665,-6.5275,0;7.9763,-5.829,0;2.8955,-5.5416,0;3.3012,-4.6276,0;2.8483,1.7924,0;4.3155,-1.1,0;
Duplicates	CHEMBL111081;CHEMBL472878_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111081.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111081.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111081.sdf