CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103014 (3122)

Formula C₁₈H₁₅N₃S

MW 305.4

InChIKey WXXYNGFRGPWDFC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.0906

PSA 66.05

MR 93.5207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.07564

PM7_Total_Energy_ev -3148.22069

PM7_Electronic_Energy_ev -23004.42811

PM7_Dipole_Debye 3.2055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 323.68

PM7_COSMO_Volue_cubic_ang 356.08

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 2.8933371016071914

OPENEYE_Name ~{N}-[(1~{R})-1-phenylethyl]benzothiopheno[3,2-d]pyrimidin-4-amine

SMILES c1ccc(cc1)C(C)Nc2c3c(c4ccccc4s3)ncn2

Canonical_SMILES C[C@H](c1ccccc1)Nc1ncnc2c1sc1c2cccc1

InChI 1/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/f/h21H

InChI_3D 1S/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/t12-/m1/s1

AuxInfo 1/1/N:17,1,3,4,2,5,7,8,6,9,10,18,12,11,14,13,15,16,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;s11;d9s11;d13;s15;;s12s17;d10s13;s10d16;s16s18;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s21;/rC:-4.7404,5.6083,0;-.3205,-.9605,0;-3.9994,4.9368,0;-5.6943,5.3079,0;;-1.3124,-1.1604,0;-4.2145,3.9548,0;-5.9093,4.326,0;-.6715,.7607,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-5.1705,3.6444,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.2648,.7681,0;-5.7587,.9581,0;-5.5448,1.9349,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.568,1.721,0;-2.4768,1.1478,0;-4.6335,6.0967,0;.0106,-1.3351,0;-3.5232,5.089,0;-6.0633,5.6453,0;.49,.0996,0;-1.4713,-1.6345,0;-3.844,3.6191,0;-6.3862,4.1758,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-6.2472,1.065,0;-5.2703,.8511,0;-5.8657,.4697,0;-6.0333,2.0419,0;-4.2311,2.0905,0;

Duplicates CHEMBL103014;CHEMBL3085277

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103014.sdf

Formula	C₁₈H₁₅N₃S
MW	305.4
InChIKey	WXXYNGFRGPWDFC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.0906
PSA	66.05
MR	93.5207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.07564
PM7_Total_Energy_ev	-3148.22069
PM7_Electronic_Energy_ev	-23004.42811
PM7_Dipole_Debye	3.2055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	323.68
PM7_COSMO_Volue_cubic_ang	356.08
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	2.8933371016071914
OPENEYE_Name	~{N}-[(1~{R})-1-phenylethyl]benzothiopheno[3,2-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3c(c4ccccc4s3)ncn2
Canonical_SMILES	C[C@H](c1ccccc1)Nc1ncnc2c1sc1c2cccc1
InChI	1/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/f/h21H
InChI_3D	1S/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/t12-/m1/s1
AuxInfo	1/1/N:17,1,3,4,2,5,7,8,6,9,10,18,12,11,14,13,15,16,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;s11;d9s11;d13;s15;;s12s17;d10s13;s10d16;s16s18;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s21;/rC:-4.7404,5.6083,0;-.3205,-.9605,0;-3.9994,4.9368,0;-5.6943,5.3079,0;;-1.3124,-1.1604,0;-4.2145,3.9548,0;-5.9093,4.326,0;-.6715,.7607,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-5.1705,3.6444,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.2648,.7681,0;-5.7587,.9581,0;-5.5448,1.9349,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.568,1.721,0;-2.4768,1.1478,0;-4.6335,6.0967,0;.0106,-1.3351,0;-3.5232,5.089,0;-6.0633,5.6453,0;.49,.0996,0;-1.4713,-1.6345,0;-3.844,3.6191,0;-6.3862,4.1758,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-6.2472,1.065,0;-5.2703,.8511,0;-5.8657,.4697,0;-6.0333,2.0419,0;-4.2311,2.0905,0;
Duplicates	CHEMBL103014;CHEMBL3085277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103014.sdf