CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185562_m1_s0_p0 (2527359)

Formula C₁₉H₁₇Cl₂N₃S

MW 390.33

InChIKey MFUOBHUOQZLZDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.9924

PSA 66.05

MR 103.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.14587

PM7_Total_Energy_ev -3831.40339

PM7_Electronic_Energy_ev -29718.89917

PM7_Dipole_Debye 5.71414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 377.36

PM7_COSMO_Volue_cubic_ang 436.36

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.7857244104060297

OPENEYE_Name (4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NCc4ncccn4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCc1ncccn1

InChI 1/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2

InChI_3D 1S/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2/t13-,17+/m1/s1

AuxInfo 1/0/N:3,1,15,2,16,4,6,7,8,5,19,9,17,10,11,12,18,14,13,24,25,20,21,22,23/E:(7,8)(22,23)/rA:42cCCCCCCCCCCCCCCCCCCCNNNSClClHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1d5;s4;s2;s5d11;d10;;;s15;s9s13s15;s10s16;s14;s6d14;d7s14;s18s19;s8s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s22;/rC:8.4701,-.4239,0;9.3307,-.9333,0;;4.8565,2.9515,0;9.3497,1.0718,0;0,1.0051,0;.8674,-.4976,0;5.5594,3.6729,0;8.4752,.5762,0;5.3253,2.0602,0;10.2052,-.4376,0;10.2191,.5674,0;6.3178,2.2306,0;1.7348,1.0051,0;6.6115,.5196,0;5.6202,.3494,0;6.9654,1.461,0;4.9827,1.1207,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;3.4697,2.0001,0;6.4624,3.2272,0;11.0657,-.947,0;11.0891,1.0605,0;8.0351,-.6704,0;9.326,-1.4332,0;-.4327,-.2506,0;4.3617,3.0234,0;9.3522,1.5718,0;-.4337,1.2538,0;.8674,-.9976,0;5.4749,4.1657,0;6.6083,.0196,0;7.1032,.4286,0;5.1856,.1022,0;5.7886,-.1213,0;7.2877,1.8432,0;4.6594,.7394,0;2.3535,1.9363,0;2.851,1.0689,0;3.4712,2.5001,0;

Duplicates CHEMBL5185562_m1_s0_p0;CHEMBL5221799_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p0.sdf

Formula	C₁₉H₁₇Cl₂N₃S
MW	390.33
InChIKey	MFUOBHUOQZLZDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.9924
PSA	66.05
MR	103.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.14587
PM7_Total_Energy_ev	-3831.40339
PM7_Electronic_Energy_ev	-29718.89917
PM7_Dipole_Debye	5.71414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	377.36
PM7_COSMO_Volue_cubic_ang	436.36
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.7857244104060297
OPENEYE_Name	(4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NCc4ncccn4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCc1ncccn1
InChI	1/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2
InChI_3D	1S/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2/t13-,17+/m1/s1
AuxInfo	1/0/N:3,1,15,2,16,4,6,7,8,5,19,9,17,10,11,12,18,14,13,24,25,20,21,22,23/E:(7,8)(22,23)/rA:42cCCCCCCCCCCCCCCCCCCCNNNSClClHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1d5;s4;s2;s5d11;d10;;;s15;s9s13s15;s10s16;s14;s6d14;d7s14;s18s19;s8s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s22;/rC:8.4701,-.4239,0;9.3307,-.9333,0;;4.8565,2.9515,0;9.3497,1.0718,0;0,1.0051,0;.8674,-.4976,0;5.5594,3.6729,0;8.4752,.5762,0;5.3253,2.0602,0;10.2052,-.4376,0;10.2191,.5674,0;6.3178,2.2306,0;1.7348,1.0051,0;6.6115,.5196,0;5.6202,.3494,0;6.9654,1.461,0;4.9827,1.1207,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;3.4697,2.0001,0;6.4624,3.2272,0;11.0657,-.947,0;11.0891,1.0605,0;8.0351,-.6704,0;9.326,-1.4332,0;-.4327,-.2506,0;4.3617,3.0234,0;9.3522,1.5718,0;-.4337,1.2538,0;.8674,-.9976,0;5.4749,4.1657,0;6.6083,.0196,0;7.1032,.4286,0;5.1856,.1022,0;5.7886,-.1213,0;7.2877,1.8432,0;4.6594,.7394,0;2.3535,1.9363,0;2.851,1.0689,0;3.4712,2.5001,0;
Duplicates	CHEMBL5185562_m1_s0_p0;CHEMBL5221799_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p0.sdf