CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188829_p0 (2530826)

Formula C₂₁H₂₇N₃S

MW 353.52

InChIKey HBMBTLBDFPBSDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.7646

PSA 58.09

MR 108.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.0575

PM7_Total_Energy_ev -3678.77056

PM7_Electronic_Energy_ev -30471.76731

PM7_Dipole_Debye 2.58249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 389.33

PM7_COSMO_Volue_cubic_ang 444.54

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 3.0614384363933533

OPENEYE_Name 1-[1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]-~{N}-(cyclohexylmethyl)methanamine

SMILES c1ccc2c(c1)nc(s2)n3c(cc(c3C)CNCC4CCCCC4)C

Canonical_SMILES Cc1cc(c(n1c1nc2c(s1)cccc2)C)CNCC1CCCCC1

InChI 1/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3

InChI_3D 1S/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3

AuxInfo 1/0/N:18,19,12,13,14,1,2,15,16,3,4,5,21,20,9,10,17,6,7,8,11,24,22,23,25/E:(4,5)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;s6;s17;s7d11;s9s10s11;s20s21;s8s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;5.8292,.0041,0;1.736,-.0012,0;1.736,1.0058,0;4.8753,1.3106,0;4.8779,-.3092,0;3.2858,.5023,0;8.3028,-5.564,0;8.7395,-4.6644,0;7.3058,-5.6414,0;8.1735,-3.8337,0;6.7397,-4.8107,0;7.1707,-3.9027,0;4.5652,2.2613,0;4.5717,-1.2612,0;6.6398,-.5814,0;7.3488,-2.1618,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2313,1.3007,0;8.2534,-6.0615,0;8.784,-5.7,0;9.1449,-4.9571,0;9.0979,-4.3157,0;6.8502,-5.8474,0;7.43,-6.1257,0;8.6297,-3.6291,0;8.0521,-3.3487,0;6.3327,-4.5204,0;6.3824,-5.1605,0;6.6891,-3.7681,0;5.0405,2.4164,0;4.0898,2.1062,0;4.4101,2.7366,0;4.0957,-1.1081,0;5.0477,-1.4143,0;4.4186,-1.7372,0;6.3471,-.9867,0;6.9326,-.1761,0;7.8462,-2.2126,0;6.8513,-2.1109,0;7.9067,-.9623,0;

Duplicates CHEMBL5188829_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p0.sdf

Formula	C₂₁H₂₇N₃S
MW	353.52
InChIKey	HBMBTLBDFPBSDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.7646
PSA	58.09
MR	108.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.0575
PM7_Total_Energy_ev	-3678.77056
PM7_Electronic_Energy_ev	-30471.76731
PM7_Dipole_Debye	2.58249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	389.33
PM7_COSMO_Volue_cubic_ang	444.54
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	3.0614384363933533
OPENEYE_Name	1-[1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]-~{N}-(cyclohexylmethyl)methanamine
SMILES	c1ccc2c(c1)nc(s2)n3c(cc(c3C)CNCC4CCCCC4)C
Canonical_SMILES	Cc1cc(c(n1c1nc2c(s1)cccc2)C)CNCC1CCCCC1
InChI	1/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3
InChI_3D	1S/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3
AuxInfo	1/0/N:18,19,12,13,14,1,2,15,16,3,4,5,21,20,9,10,17,6,7,8,11,24,22,23,25/E:(4,5)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;s6;s17;s7d11;s9s10s11;s20s21;s8s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;5.8292,.0041,0;1.736,-.0012,0;1.736,1.0058,0;4.8753,1.3106,0;4.8779,-.3092,0;3.2858,.5023,0;8.3028,-5.564,0;8.7395,-4.6644,0;7.3058,-5.6414,0;8.1735,-3.8337,0;6.7397,-4.8107,0;7.1707,-3.9027,0;4.5652,2.2613,0;4.5717,-1.2612,0;6.6398,-.5814,0;7.3488,-2.1618,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2313,1.3007,0;8.2534,-6.0615,0;8.784,-5.7,0;9.1449,-4.9571,0;9.0979,-4.3157,0;6.8502,-5.8474,0;7.43,-6.1257,0;8.6297,-3.6291,0;8.0521,-3.3487,0;6.3327,-4.5204,0;6.3824,-5.1605,0;6.6891,-3.7681,0;5.0405,2.4164,0;4.0898,2.1062,0;4.4101,2.7366,0;4.0957,-1.1081,0;5.0477,-1.4143,0;4.4186,-1.7372,0;6.3471,-.9867,0;6.9326,-.1761,0;7.8462,-2.2126,0;6.8513,-2.1109,0;7.9067,-.9623,0;
Duplicates	CHEMBL5188829_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p0.sdf