CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189210 (2531268)

Formula C₁₈H₁₇IN₆

MW 444.28

InChIKey JZVWMTNWHOLNBS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.7622

PSA 72.28

MR 105.951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.01127

PM7_Total_Energy_ev -3778.8607

PM7_Electronic_Energy_ev -28759.07414

PM7_Dipole_Debye 2.56546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 375.48

PM7_COSMO_Volue_cubic_ang 424.51

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.9915363269424824

OPENEYE_Name 4-[1-[3-(4-iodophenyl)propyl]-5-methyl-triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1cc(ccc1CCCn2c(c(nn2)c3c4cc[nH]c4ncn3)C)I

Canonical_SMILES Ic1ccc(cc1)CCCn1nnc(c1C)c1ncnc2c1cc[nH]2

InChI 1/C18H17IN6/c1-12-16(17-15-8-9-20-18(15)22-11-21-17)23-24-25(12)10-2-3-13-4-6-14(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H17IN6/c1-12-16(17-15-8-9-20-18(15)22-11-21-17)23-24-25(12)10-2-3-13-4-6-14(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)

AuxInfo 1/1/N:15,17,16,1,2,3,4,5,6,18,7,13,9,10,8,12,11,14,25,23,19,20,21,22,24/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNIHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;s9;s16;s17;d7s11;s7d14;s12;d21;s6s14;s13s18s22;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;/rC:-5.6836,5.8577,0;-4.2829,6.8815,0;-6.2768,6.6693,0;-4.8761,7.6931,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-4.6897,5.968,0;-5.876,7.5911,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-4.0996,5.1606,0;-3.5095,4.3533,0;-2.9195,3.5459,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-6.4661,8.3984,0;-5.8851,5.4001,0;-3.7857,6.9345,0;-6.7737,6.6141,0;-4.6726,8.1498,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-3.696,5.4557,0;-4.5033,4.8656,0;-3.1059,4.6483,0;-3.9132,4.0582,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;

Duplicates CHEMBL5189210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189210.sdf

Formula	C₁₈H₁₇IN₆
MW	444.28
InChIKey	JZVWMTNWHOLNBS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.7622
PSA	72.28
MR	105.951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.01127
PM7_Total_Energy_ev	-3778.8607
PM7_Electronic_Energy_ev	-28759.07414
PM7_Dipole_Debye	2.56546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	375.48
PM7_COSMO_Volue_cubic_ang	424.51
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.9915363269424824
OPENEYE_Name	4-[1-[3-(4-iodophenyl)propyl]-5-methyl-triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1cc(ccc1CCCn2c(c(nn2)c3c4cc[nH]c4ncn3)C)I
Canonical_SMILES	Ic1ccc(cc1)CCCn1nnc(c1C)c1ncnc2c1cc[nH]2
InChI	1/C18H17IN6/c1-12-16(17-15-8-9-20-18(15)22-11-21-17)23-24-25(12)10-2-3-13-4-6-14(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H17IN6/c1-12-16(17-15-8-9-20-18(15)22-11-21-17)23-24-25(12)10-2-3-13-4-6-14(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
AuxInfo	1/1/N:15,17,16,1,2,3,4,5,6,18,7,13,9,10,8,12,11,14,25,23,19,20,21,22,24/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNIHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;s9;s16;s17;d7s11;s7d14;s12;d21;s6s14;s13s18s22;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;/rC:-5.6836,5.8577,0;-4.2829,6.8815,0;-6.2768,6.6693,0;-4.8761,7.6931,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-4.6897,5.968,0;-5.876,7.5911,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-4.0996,5.1606,0;-3.5095,4.3533,0;-2.9195,3.5459,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-6.4661,8.3984,0;-5.8851,5.4001,0;-3.7857,6.9345,0;-6.7737,6.6141,0;-4.6726,8.1498,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-3.696,5.4557,0;-4.5033,4.8656,0;-3.1059,4.6483,0;-3.9132,4.0582,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;
Duplicates	CHEMBL5189210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189210.sdf