CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195940_s0_p7 (2538692)

Formula C₂₆H₂₈N₃S

MW 414.59

InChIKey KOKCTRMWSADTMA-RNLQKOOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 6.2944

PSA 45.01

MR 137.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.1107

PM7_Total_Energy_ev -4299.42685

PM7_Electronic_Energy_ev -38932.70454

PM7_Dipole_Debye 28.25746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 432.74

PM7_COSMO_Volue_cubic_ang 507.82

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 5.124

PM7_Global_Hardness_ev 2.562

PM7_Global_Softness_ev 0.39032006245121

PM7_Chemical_Potential_ev -6.523

PM7_Electronigativity_ev 6.523

PM7_Back_Donation_Energy_ev -0.6405

PM7_Electrophilicity_ev 8.303967408274785

OPENEYE_Name 2-[(1~{S})-1-[4-[(1~{S},4~{S},5~{S})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-10~{H}-phenothiazine

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(c4ccc(cc4)N5CC6CC5C[NH+]6C)C

Canonical_SMILES C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)[C@@H](c1ccc2c(c1)Nc1c(S2)cccc1)C

InChI 1/C26H27N3S/c1-17(18-7-10-20(11-8-18)29-16-21-14-22(29)15-28(21)2)19-9-12-26-24(13-19)27-23-5-3-4-6-25(23)30-26/h3-13,17,21-22,27H,14-16H2,1-2H3/p+1/fC26H28N3S/h28H/q+1

InChI_3D 1S/C26H27N3S/c1-17(18-7-10-20(11-8-18)29-16-21-14-22(29)15-28(21)2)19-9-12-26-24(13-19)27-23-5-3-4-6-25(23)30-26/h3-13,17,21-22,27H,14-16H2,1-2H3/p+1/t17-,21-,22-/m0/s1

AuxInfo 1/1/N:24,25,1,2,6,9,3,4,5,7,8,10,11,19,21,20,26,12,13,14,22,23,15,16,17,18,27,29,28,30/E:(7,8)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;s7d8;d6;s11;d9s15;s10d16;;;;s19s20;s19s21;;;s12s13s24;s15s16;s14s20s23;s21s22s25;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s29;/rC:;0,-1.0057,0;9.1119,1.2476,0;8.2455,2.7508,0;5.2158,-1.0053,0;.8679,.5079,0;9.9828,1.7496,0;9.1163,3.2528,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;8.2477,1.7507,0;5.2154,.0028,0;9.9894,2.7547,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;11.3023,3.7536,0;10.8542,4.2722,0;12.613,3.2568,0;11.7321,4.7877,0;11.7204,2.7517,0;7.231,.0104,0;13.2139,5.9178,0;6.7315,.8768,0;2.6012,.5067,0;10.8558,3.2542,0;12.6114,4.2748,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;9.1109,.7476,0;7.8123,3.0004,0;5.6486,-1.2557,0;.8679,1.0079,0;10.4149,1.4981,0;9.1152,3.7528,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;10.9056,4.058,0;10.9061,3.4487,0;10.6807,4.7411,0;10.3621,4.1836,0;12.7815,2.7861,0;13.1056,3.3427,0;11.7313,5.2877,0;11.7175,2.2517,0;7.6641,.2601,0;6.7978,-.2393,0;7.4807,-.4228,0;13.6834,5.7457,0;12.7445,6.09,0;13.3861,6.3873,0;6.4818,1.3099,0;2.5999,1.0067,0;13.1038,4.1878,0;

Duplicates CHEMBL5195940_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195940_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195940_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195940_s0_p7.sdf

Formula	C₂₆H₂₈N₃S
MW	414.59
InChIKey	KOKCTRMWSADTMA-RNLQKOOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	6.2944
PSA	45.01
MR	137.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.1107
PM7_Total_Energy_ev	-4299.42685
PM7_Electronic_Energy_ev	-38932.70454
PM7_Dipole_Debye	28.25746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	432.74
PM7_COSMO_Volue_cubic_ang	507.82
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	5.124
PM7_Global_Hardness_ev	2.562
PM7_Global_Softness_ev	0.39032006245121
PM7_Chemical_Potential_ev	-6.523
PM7_Electronigativity_ev	6.523
PM7_Back_Donation_Energy_ev	-0.6405
PM7_Electrophilicity_ev	8.303967408274785
OPENEYE_Name	2-[(1~{S})-1-[4-[(1~{S},4~{S},5~{S})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-10~{H}-phenothiazine
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(c4ccc(cc4)N5CC6CC5C[NH+]6C)C
Canonical_SMILES	C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)[C@@H](c1ccc2c(c1)Nc1c(S2)cccc1)C
InChI	1/C26H27N3S/c1-17(18-7-10-20(11-8-18)29-16-21-14-22(29)15-28(21)2)19-9-12-26-24(13-19)27-23-5-3-4-6-25(23)30-26/h3-13,17,21-22,27H,14-16H2,1-2H3/p+1/fC26H28N3S/h28H/q+1
InChI_3D	1S/C26H27N3S/c1-17(18-7-10-20(11-8-18)29-16-21-14-22(29)15-28(21)2)19-9-12-26-24(13-19)27-23-5-3-4-6-25(23)30-26/h3-13,17,21-22,27H,14-16H2,1-2H3/p+1/t17-,21-,22-/m0/s1
AuxInfo	1/1/N:24,25,1,2,6,9,3,4,5,7,8,10,11,19,21,20,26,12,13,14,22,23,15,16,17,18,27,29,28,30/E:(7,8)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;s7d8;d6;s11;d9s15;s10d16;;;;s19s20;s19s21;;;s12s13s24;s15s16;s14s20s23;s21s22s25;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s29;/rC:;0,-1.0057,0;9.1119,1.2476,0;8.2455,2.7508,0;5.2158,-1.0053,0;.8679,.5079,0;9.9828,1.7496,0;9.1163,3.2528,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;8.2477,1.7507,0;5.2154,.0028,0;9.9894,2.7547,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;11.3023,3.7536,0;10.8542,4.2722,0;12.613,3.2568,0;11.7321,4.7877,0;11.7204,2.7517,0;7.231,.0104,0;13.2139,5.9178,0;6.7315,.8768,0;2.6012,.5067,0;10.8558,3.2542,0;12.6114,4.2748,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;9.1109,.7476,0;7.8123,3.0004,0;5.6486,-1.2557,0;.8679,1.0079,0;10.4149,1.4981,0;9.1152,3.7528,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;10.9056,4.058,0;10.9061,3.4487,0;10.6807,4.7411,0;10.3621,4.1836,0;12.7815,2.7861,0;13.1056,3.3427,0;11.7313,5.2877,0;11.7175,2.2517,0;7.6641,.2601,0;6.7978,-.2393,0;7.4807,-.4228,0;13.6834,5.7457,0;12.7445,6.09,0;13.3861,6.3873,0;6.4818,1.3099,0;2.5999,1.0067,0;13.1038,4.1878,0;
Duplicates	CHEMBL5195940_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195940_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195940_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195940_s0_p7.sdf