CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194454 (2537066)

Formula C₁₇H₁₉BrN₆O

MW 403.28

InChIKey GMVUKTHFRIWLLT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.4072

PSA 88.75

MR 98.7545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.63823

PM7_Total_Energy_ev -3977.67209

PM7_Electronic_Energy_ev -31558.22044

PM7_Dipole_Debye 2.75227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 368.8

PM7_COSMO_Volue_cubic_ang 429.1

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.843389914452949

OPENEYE_Name 2-[1-[[4-[(4-bromophenyl)methylamino]-2-methyl-pyrimidin-5-yl]methyl]triazol-4-yl]ethanol

SMILES c1cc(ccc1CNc2c(cnc(n2)C)Cn3cc(nn3)CCO)Br

Canonical_SMILES OCCc1nnn(c1)Cc1cnc(nc1NCc1ccc(cc1)Br)C

InChI 1/C17H19BrN6O/c1-12-19-9-14(10-24-11-16(6-7-25)22-23-24)17(21-12)20-8-13-2-4-15(18)5-3-13/h2-5,9,11,25H,6-8,10H2,1H3,(H,19,20,21)/f/h20H

InChI_3D 1S/C17H19BrN6O/c1-12-19-9-14(10-24-11-16(6-7-25)22-23-24)17(21-12)20-8-13-2-4-15(18)5-3-13/h2-5,9,11,25H,6-8,10H2,1H3,(H,19,20,21)

AuxInfo 1/1/N:13,1,2,3,4,16,17,15,5,14,6,12,7,8,9,10,11,25,18,23,20,19,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;d6;s8;;s12;s8;s7;s10;s16;s5d12;s10;d11s12;d19;s6s14s21;s11s15;s17;s9;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s24;/rC:3.464,-1.9951,0;2.5965,-3.4976,0;4.3346,-2.4977,0;3.4671,-4.0002,0;0,1.0051,0;-2.6459,-.5985,0;2.5994,-2.4976,0;;4.3405,-3.5028,0;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;1.7334,-1.9976,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-6.3002,-1.0218,0;5.2065,-4.0028,0;3.4633,-1.4951,0;2.1632,-3.747,0;4.7668,-2.2464,0;3.4656,-4.5002,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;.4344,-1.7476,0;-6.5946,-1.4259,0;

Duplicates CHEMBL5194454

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194454.sdf

Formula	C₁₇H₁₉BrN₆O
MW	403.28
InChIKey	GMVUKTHFRIWLLT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.4072
PSA	88.75
MR	98.7545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.63823
PM7_Total_Energy_ev	-3977.67209
PM7_Electronic_Energy_ev	-31558.22044
PM7_Dipole_Debye	2.75227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	368.8
PM7_COSMO_Volue_cubic_ang	429.1
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.843389914452949
OPENEYE_Name	2-[1-[[4-[(4-bromophenyl)methylamino]-2-methyl-pyrimidin-5-yl]methyl]triazol-4-yl]ethanol
SMILES	c1cc(ccc1CNc2c(cnc(n2)C)Cn3cc(nn3)CCO)Br
Canonical_SMILES	OCCc1nnn(c1)Cc1cnc(nc1NCc1ccc(cc1)Br)C
InChI	1/C17H19BrN6O/c1-12-19-9-14(10-24-11-16(6-7-25)22-23-24)17(21-12)20-8-13-2-4-15(18)5-3-13/h2-5,9,11,25H,6-8,10H2,1H3,(H,19,20,21)/f/h20H
InChI_3D	1S/C17H19BrN6O/c1-12-19-9-14(10-24-11-16(6-7-25)22-23-24)17(21-12)20-8-13-2-4-15(18)5-3-13/h2-5,9,11,25H,6-8,10H2,1H3,(H,19,20,21)
AuxInfo	1/1/N:13,1,2,3,4,16,17,15,5,14,6,12,7,8,9,10,11,25,18,23,20,19,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;d6;s8;;s12;s8;s7;s10;s16;s5d12;s10;d11s12;d19;s6s14s21;s11s15;s17;s9;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s24;/rC:3.464,-1.9951,0;2.5965,-3.4976,0;4.3346,-2.4977,0;3.4671,-4.0002,0;0,1.0051,0;-2.6459,-.5985,0;2.5994,-2.4976,0;;4.3405,-3.5028,0;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;1.7334,-1.9976,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-6.3002,-1.0218,0;5.2065,-4.0028,0;3.4633,-1.4951,0;2.1632,-3.747,0;4.7668,-2.2464,0;3.4656,-4.5002,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;.4344,-1.7476,0;-6.5946,-1.4259,0;
Duplicates	CHEMBL5194454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194454.sdf