CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103987_p7 (4105)

Formula C₂₈H₃₄N₃S

MW 444.66

InChIKey YFDDRRGWVCPNBL-AGXPUHSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.98

logP 8.2971

PSA 73.53

MR 142.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.87163

PM7_Total_Energy_ev -4627.25032

PM7_Electronic_Energy_ev -45828.28247

PM7_Dipole_Debye 3.08748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.275

PM7_LUMO_Energy_ev -3.965

PM7_COSMO_Area_square_ang 482.65

PM7_COSMO_Volue_cubic_ang 566.45

PM7_Electron_Affinity_ev 3.965

PM7_Ionization_Energy_ev 11.275

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -7.62

PM7_Electronigativity_ev 7.62

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 7.943146374829001

OPENEYE_Name 2-[(3~{R})-1,1-dibutyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-3-yl]-4-phenyl-thiazole

SMILES c1ccc(cc1)c2csc(n2)C3Cc4c5ccccc5[nH]c4C([NH2+]3)(CCCC)CCCC

Canonical_SMILES CCCCC1(CCCC)[NH2+][C@H](Cc2c1[nH]c1c2cccc1)c1scc(n1)c1ccccc1

InChI 1/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3/p+1/fC28H34N3S/h31H/q+1

InChI_3D 1S/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3/p+1/t24-/m1/s1

AuxInfo 1/1/N:21,22,25,26,27,28,1,3,4,2,5,7,8,6,9,23,24,18,10,12,11,13,14,19,15,16,17,20,30,29,31,32/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;s11;d9s11;d10s12;d13;;s13;s17s18;s16;;;s20;s20;s21;s22;s23s25;s24s26;s15d17;s14s16;s19s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s31;/rC:10.2976,1.4533,0;;10.2656,.4538,0;9.451,1.9857,0;-.3143,.9606,0;.9816,-.2059,0;9.3781,-.0182,0;8.5635,1.5137,0;.3605,1.7075,0;7.4991,-.9502,0;1.6513,.5386,0;8.5225,.5094,0;2.6563,.5419,0;1.3429,1.4971,0;7.6396,.0399,0;2.9705,1.497,0;6.0425,-.2422,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;2.1679,6.1081,0;7.9743,4.2258,0;3.2926,3.3269,0;5.4318,2.6334,0;2.5428,5.181,0;7.1268,3.695,0;2.9177,4.2539,0;6.2793,3.1642,0;6.7389,.4777,0;2.1552,2.0893,0;4.6201,.9615,0;6.5149,-1.1286,0;10.739,1.688,0;-.3337,-.3724,0;10.69,.1894,0;9.4692,2.4853,0;-.8034,1.0645,0;1.1369,-.6812,0;9.3621,-.5179,0;8.1402,1.7799,0;.2068,2.1833,0;7.8594,-1.2969,0;3.512,-.6693,0;2.9011,-.4691,0;4.3263,-.4984,0;1.7044,5.9206,0;2.6315,6.2955,0;1.9805,6.5716,0;7.7089,4.6496,0;8.2397,3.8021,0;8.398,4.4912,0;2.8291,3.1394,0;3.7562,3.5143,0;5.1664,3.0572,0;5.6972,2.2097,0;2.0793,4.9935,0;3.0064,5.3684,0;7.3922,3.2713,0;6.8614,4.1188,0;2.4542,4.0665,0;3.3813,4.4414,0;6.0139,3.588,0;6.5447,2.7405,0;2.1548,2.5893,0;4.9273,1.356,0;5.0619,.7274,0;

Duplicates CHEMBL103987_p7;CHEMBL1202952_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p7.sdf

Formula	C₂₈H₃₄N₃S
MW	444.66
InChIKey	YFDDRRGWVCPNBL-AGXPUHSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.98
logP	8.2971
PSA	73.53
MR	142.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.87163
PM7_Total_Energy_ev	-4627.25032
PM7_Electronic_Energy_ev	-45828.28247
PM7_Dipole_Debye	3.08748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.275
PM7_LUMO_Energy_ev	-3.965
PM7_COSMO_Area_square_ang	482.65
PM7_COSMO_Volue_cubic_ang	566.45
PM7_Electron_Affinity_ev	3.965
PM7_Ionization_Energy_ev	11.275
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-7.62
PM7_Electronigativity_ev	7.62
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	7.943146374829001
OPENEYE_Name	2-[(3~{R})-1,1-dibutyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-3-yl]-4-phenyl-thiazole
SMILES	c1ccc(cc1)c2csc(n2)C3Cc4c5ccccc5[nH]c4C([NH2+]3)(CCCC)CCCC
Canonical_SMILES	CCCCC1(CCCC)[NH2+][C@H](Cc2c1[nH]c1c2cccc1)c1scc(n1)c1ccccc1
InChI	1/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3/p+1/fC28H34N3S/h31H/q+1
InChI_3D	1S/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3/p+1/t24-/m1/s1
AuxInfo	1/1/N:21,22,25,26,27,28,1,3,4,2,5,7,8,6,9,23,24,18,10,12,11,13,14,19,15,16,17,20,30,29,31,32/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;s11;d9s11;d10s12;d13;;s13;s17s18;s16;;;s20;s20;s21;s22;s23s25;s24s26;s15d17;s14s16;s19s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s31;/rC:10.2976,1.4533,0;;10.2656,.4538,0;9.451,1.9857,0;-.3143,.9606,0;.9816,-.2059,0;9.3781,-.0182,0;8.5635,1.5137,0;.3605,1.7075,0;7.4991,-.9502,0;1.6513,.5386,0;8.5225,.5094,0;2.6563,.5419,0;1.3429,1.4971,0;7.6396,.0399,0;2.9705,1.497,0;6.0425,-.2422,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;2.1679,6.1081,0;7.9743,4.2258,0;3.2926,3.3269,0;5.4318,2.6334,0;2.5428,5.181,0;7.1268,3.695,0;2.9177,4.2539,0;6.2793,3.1642,0;6.7389,.4777,0;2.1552,2.0893,0;4.6201,.9615,0;6.5149,-1.1286,0;10.739,1.688,0;-.3337,-.3724,0;10.69,.1894,0;9.4692,2.4853,0;-.8034,1.0645,0;1.1369,-.6812,0;9.3621,-.5179,0;8.1402,1.7799,0;.2068,2.1833,0;7.8594,-1.2969,0;3.512,-.6693,0;2.9011,-.4691,0;4.3263,-.4984,0;1.7044,5.9206,0;2.6315,6.2955,0;1.9805,6.5716,0;7.7089,4.6496,0;8.2397,3.8021,0;8.398,4.4912,0;2.8291,3.1394,0;3.7562,3.5143,0;5.1664,3.0572,0;5.6972,2.2097,0;2.0793,4.9935,0;3.0064,5.3684,0;7.3922,3.2713,0;6.8614,4.1188,0;2.4542,4.0665,0;3.3813,4.4414,0;6.0139,3.588,0;6.5447,2.7405,0;2.1548,2.5893,0;4.9273,1.356,0;5.0619,.7274,0;
Duplicates	CHEMBL103987_p7;CHEMBL1202952_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p7.sdf