CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199899 (2542892)

Formula C₁₆H₁₃IN₆

MW 416.22

InChIKey YSYLJMXLXOALSO-GPQMBLKYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

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 2.9

logP 3.1777

PSA 72.28

MR 96.3367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.7645

PM7_Total_Energy_ev -3478.86065

PM7_Electronic_Energy_ev -25276.60248

PM7_Dipole_Debye 2.54085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 335.95

PM7_COSMO_Volue_cubic_ang 380.25

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.9678181221068436

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

SMILES c1cc(ccc1Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)I

Canonical_SMILES Ic1ccc(cc1)Cn1nnc(c1C)c1ncnc2c1cc[nH]2

InChI 1/C16H13IN6/c1-10-14(15-13-6-7-18-16(13)20-9-19-15)21-22-23(10)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H13IN6/c1-10-14(15-13-6-7-18-16(13)20-9-19-15)21-22-23(10)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20)

AuxInfo 1/1/N:15,1,2,3,4,5,6,16,7,13,9,10,8,12,11,14,23,21,17,18,19,20,22/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNNNIHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;s9;d7s11;s7d14;s12;d19;s6s14;s13s16s20;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s21;/rC:-4.5035,4.243,0;-3.1027,5.2668,0;-5.0966,5.0546,0;-3.6959,6.0784,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-4.6958,5.9764,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-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;-5.2859,6.7837,0;-4.7049,3.7854,0;-2.6056,5.3198,0;-5.5936,4.9994,0;-3.4925,6.5351,0;.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;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;

Duplicates CHEMBL5199899

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199899.sdf

Formula	C₁₆H₁₃IN₆
MW	416.22
InChIKey	YSYLJMXLXOALSO-GPQMBLKYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
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	2.9
logP	3.1777
PSA	72.28
MR	96.3367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.7645
PM7_Total_Energy_ev	-3478.86065
PM7_Electronic_Energy_ev	-25276.60248
PM7_Dipole_Debye	2.54085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	335.95
PM7_COSMO_Volue_cubic_ang	380.25
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.9678181221068436
OPENEYE_Name	4-[1-[(4-iodophenyl)methyl]-5-methyl-triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1cc(ccc1Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)I
Canonical_SMILES	Ic1ccc(cc1)Cn1nnc(c1C)c1ncnc2c1cc[nH]2
InChI	1/C16H13IN6/c1-10-14(15-13-6-7-18-16(13)20-9-19-15)21-22-23(10)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H13IN6/c1-10-14(15-13-6-7-18-16(13)20-9-19-15)21-22-23(10)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20)
AuxInfo	1/1/N:15,1,2,3,4,5,6,16,7,13,9,10,8,12,11,14,23,21,17,18,19,20,22/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNNNIHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;s9;d7s11;s7d14;s12;d19;s6s14;s13s16s20;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s21;/rC:-4.5035,4.243,0;-3.1027,5.2668,0;-5.0966,5.0546,0;-3.6959,6.0784,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-4.6958,5.9764,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-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;-5.2859,6.7837,0;-4.7049,3.7854,0;-2.6056,5.3198,0;-5.5936,4.9994,0;-3.4925,6.5351,0;.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;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;
Duplicates	CHEMBL5199899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199899.sdf