CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191713 (2534044)

Formula C₂₁H₂₂N₄O₃

MW 378.43

InChIKey QMYOQFBUONREGT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.1158

PSA 86.11

MR 104.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.52935

PM7_Total_Energy_ev -4505.91848

PM7_Electronic_Energy_ev -34508.17134

PM7_Dipole_Debye 4.93166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 408.87

PM7_COSMO_Volue_cubic_ang 455.1

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.759345780051151

OPENEYE_Name methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate

SMILES c1cc(ccc1C(=O)NCCCc2cn(nn2)c3ccc(cc3)C(=O)OC)C

Canonical_SMILES COC(=O)c1ccc(cc1)n1nnc(c1)CCCNC(=O)c1ccc(cc1)C

InChI 1/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)/f/h22H

InChI_3D 1S/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)

AuxInfo 1/1/N:17,18,20,19,5,6,1,2,3,4,7,8,21,9,12,10,11,14,13,15,16,25,22,23,24,26,27,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;s11;s12;;s14;s19;s20;s14;d22;s9s13s23;s15s21;d15;d16;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:3.756,-4.704,0;4.7776,-3.3017,0;-.064,3.1024,0;1.671,3.105,0;4.5684,-5.2959,0;5.5901,-3.8936,0;-.0625,2.0972,0;1.6725,2.0998,0;;3.8647,-3.7099,0;.8027,3.6012,0;5.4896,-4.8937,0;.8058,1.5908,0;.3065,-.9518,0;3.0565,-3.121,0;.8012,4.6012,0;6.2979,-5.4826,0;1.6649,6.1025,0;-.2823,-1.76,0;.5259,-2.3489,0;1.3341,-2.9377,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.1424,-3.5266,0;3.1623,-2.1267,0;-.0656,5.0999,0;1.6664,5.1025,0;3.2987,-4.9061,0;4.8298,-2.8044,0;-.4971,3.3523,0;2.1032,3.3563,0;4.5141,-5.7929,0;6.0465,-3.6895,0;-.4959,1.8478,0;2.1066,1.8518,0;-.4756,.1543,0;6.0034,-5.8867,0;6.5923,-5.0784,0;6.702,-5.777,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;-.5768,-2.1642,0;-.6865,-1.4656,0;.2315,-2.753,0;.8203,-1.9448,0;1.0397,-3.3419,0;1.6286,-2.5336,0;2.0895,-4.0238,0;

Duplicates CHEMBL5191713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191713.sdf

Formula	C₂₁H₂₂N₄O₃
MW	378.43
InChIKey	QMYOQFBUONREGT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.1158
PSA	86.11
MR	104.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.52935
PM7_Total_Energy_ev	-4505.91848
PM7_Electronic_Energy_ev	-34508.17134
PM7_Dipole_Debye	4.93166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	408.87
PM7_COSMO_Volue_cubic_ang	455.1
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.759345780051151
OPENEYE_Name	methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate
SMILES	c1cc(ccc1C(=O)NCCCc2cn(nn2)c3ccc(cc3)C(=O)OC)C
Canonical_SMILES	COC(=O)c1ccc(cc1)n1nnc(c1)CCCNC(=O)c1ccc(cc1)C
InChI	1/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)/f/h22H
InChI_3D	1S/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)
AuxInfo	1/1/N:17,18,20,19,5,6,1,2,3,4,7,8,21,9,12,10,11,14,13,15,16,25,22,23,24,26,27,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;s11;s12;;s14;s19;s20;s14;d22;s9s13s23;s15s21;d15;d16;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:3.756,-4.704,0;4.7776,-3.3017,0;-.064,3.1024,0;1.671,3.105,0;4.5684,-5.2959,0;5.5901,-3.8936,0;-.0625,2.0972,0;1.6725,2.0998,0;;3.8647,-3.7099,0;.8027,3.6012,0;5.4896,-4.8937,0;.8058,1.5908,0;.3065,-.9518,0;3.0565,-3.121,0;.8012,4.6012,0;6.2979,-5.4826,0;1.6649,6.1025,0;-.2823,-1.76,0;.5259,-2.3489,0;1.3341,-2.9377,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.1424,-3.5266,0;3.1623,-2.1267,0;-.0656,5.0999,0;1.6664,5.1025,0;3.2987,-4.9061,0;4.8298,-2.8044,0;-.4971,3.3523,0;2.1032,3.3563,0;4.5141,-5.7929,0;6.0465,-3.6895,0;-.4959,1.8478,0;2.1066,1.8518,0;-.4756,.1543,0;6.0034,-5.8867,0;6.5923,-5.0784,0;6.702,-5.777,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;-.5768,-2.1642,0;-.6865,-1.4656,0;.2315,-2.753,0;.8203,-1.9448,0;1.0397,-3.3419,0;1.6286,-2.5336,0;2.0895,-4.0238,0;
Duplicates	CHEMBL5191713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191713.sdf