CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188513 (2530499)

Formula C₁₈H₁₅N₅S

MW 333.41

InChIKey XCUMFHFQTMVQLW-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 5.0891

PSA 104.92

MR 98.4018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.70411

PM7_Total_Energy_ev -3520.20715

PM7_Electronic_Energy_ev -25476.11356

PM7_Dipole_Debye 3.87222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 349.21

PM7_COSMO_Volue_cubic_ang 382.97

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 2.637955504079657

OPENEYE_Name ~{N}-[4-(4-aminophenyl)sulfanylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1N)Sc2ccc(cc2)Nc3c4cc[nH]c4ncn3

Canonical_SMILES Nc1ccc(cc1)Sc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23)/f/h20,23H

InChI_3D 1S/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,17,18,22,21,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s9;s1d2;s3d4;s5d6;s7d8;d12;s12;d11s17;s11d18;s10s17;s13;s14s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s22;s23;/rC:-7.6909,.8194,0;-8.5584,2.3219,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-6.8204,1.322,0;-7.6879,2.8245,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-8.5555,1.3219,0;-2.6918,1.6969,0;-6.8145,2.3271,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-9.4215,.8219,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-7.6916,.3194,0;-8.9918,2.5713,0;-2.2555,2.9463,0;-3.5557,.6944,0;-6.3881,1.0707,0;-7.6894,3.3245,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-9.8545,1.0719,0;-9.4215,.3219,0;-1.3928,1.4469,0;

Duplicates CHEMBL5188513

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188513.sdf

Formula	C₁₈H₁₅N₅S
MW	333.41
InChIKey	XCUMFHFQTMVQLW-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	5.0891
PSA	104.92
MR	98.4018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.70411
PM7_Total_Energy_ev	-3520.20715
PM7_Electronic_Energy_ev	-25476.11356
PM7_Dipole_Debye	3.87222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	349.21
PM7_COSMO_Volue_cubic_ang	382.97
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	2.637955504079657
OPENEYE_Name	~{N}-[4-(4-aminophenyl)sulfanylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1N)Sc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	Nc1ccc(cc1)Sc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,17,18,22,21,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s9;s1d2;s3d4;s5d6;s7d8;d12;s12;d11s17;s11d18;s10s17;s13;s14s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s22;s23;/rC:-7.6909,.8194,0;-8.5584,2.3219,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-6.8204,1.322,0;-7.6879,2.8245,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-8.5555,1.3219,0;-2.6918,1.6969,0;-6.8145,2.3271,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-9.4215,.8219,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-7.6916,.3194,0;-8.9918,2.5713,0;-2.2555,2.9463,0;-3.5557,.6944,0;-6.3881,1.0707,0;-7.6894,3.3245,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-9.8545,1.0719,0;-9.4215,.3219,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5188513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188513.sdf