CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100162_p7 (176)

Formula C₂₆H₂₇N₂OS₂

MW 447.63

InChIKey ADUPCOZSFKRFSY-RQZKZQFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 5.4237

PSA 90.46

MR 135.629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.7753

PM7_Total_Energy_ev -4572.89931

PM7_Electronic_Energy_ev -44339.67339

PM7_Dipole_Debye 7.90339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.717

PM7_LUMO_Energy_ev -3.587

PM7_COSMO_Area_square_ang 404.71

PM7_COSMO_Volue_cubic_ang 538.71

PM7_Electron_Affinity_ev 3.587

PM7_Ionization_Energy_ev 10.717

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -7.152

PM7_Electronigativity_ev 7.152

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 7.174067882187939

OPENEYE_Name 3-[~{N}-(benzothiophene-2-carbonyl)-2-benzylsulfanyl-anilino]propyl-methyl-ammonium

SMILES c1ccc(cc1)CSc2ccccc2N(C(=O)c3cc4ccccc4s3)CCC[NH2+]C

Canonical_SMILES C[NH2+]CCCN(c1ccccc1SCc1ccccc1)C(=O)c1cc2c(s1)cccc2

InChI 1/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3/p+1/fC26H27N2OS2/h27H/q+1

InChI_3D 1S/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3/p+1

AuxInfo 1/1/N:22,1,3,4,2,5,6,7,24,9,10,8,11,12,13,25,26,14,23,16,15,17,18,19,20,21,27,28,29,31,30/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;d14;s20;;s16;;s24;s24;s22s25;s17s21s26;d21;s18s20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.8034,6.5752,0;;6.8034,6.581,0;8.3035,5.7092,0;7.2859,.4965,0;0,1.0058,0;7.7909,1.3596,0;.868,-.4978,0;6.2983,5.7119,0;7.7984,4.8401,0;6.2858,.4965,0;.868,1.5138,0;7.2908,2.2316,0;2.6938,-.3125,0;1.736,-.0012,0;6.7932,4.8371,0;5.7857,1.3685,0;1.736,1.0058,0;6.2857,2.2405,0;3.2858,.5023,0;4.2858,.5024,0;2.2855,5.6984,0;6.2907,3.9725,0;3.7856,3.1004,0;3.2856,3.9664,0;4.2857,2.2344,0;2.7855,4.8324,0;4.7857,1.3684,0;4.7858,-.3636,0;2.6938,1.3169,0;5.7882,3.1079,0;8.0547,7.0075,0;-.4327,-.2506,0;6.5553,7.0151,0;8.8035,5.7084,0;7.5346,.0628,0;-.4337,1.2545,0;8.2909,1.3575,0;.8677,-.9978,0;5.7983,5.7149,0;8.0484,4.4071,0;6.0352,.0638,0;.868,2.0138,0;7.5433,2.6632,0;2.8483,-.788,0;2.7185,5.9484,0;1.8525,5.4484,0;2.0355,6.1314,0;5.8584,4.2238,0;6.723,3.7212,0;4.2186,3.3504,0;3.3527,2.8504,0;2.8526,3.7164,0;3.7186,4.2164,0;4.7187,2.4844,0;3.8527,1.9844,0;3.2185,5.0824,0;2.3526,4.5824,0;

Duplicates CHEMBL100162_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.sdf

Formula	C₂₆H₂₇N₂OS₂
MW	447.63
InChIKey	ADUPCOZSFKRFSY-RQZKZQFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	5.4237
PSA	90.46
MR	135.629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.7753
PM7_Total_Energy_ev	-4572.89931
PM7_Electronic_Energy_ev	-44339.67339
PM7_Dipole_Debye	7.90339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.717
PM7_LUMO_Energy_ev	-3.587
PM7_COSMO_Area_square_ang	404.71
PM7_COSMO_Volue_cubic_ang	538.71
PM7_Electron_Affinity_ev	3.587
PM7_Ionization_Energy_ev	10.717
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-7.152
PM7_Electronigativity_ev	7.152
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	7.174067882187939
OPENEYE_Name	3-[~{N}-(benzothiophene-2-carbonyl)-2-benzylsulfanyl-anilino]propyl-methyl-ammonium
SMILES	c1ccc(cc1)CSc2ccccc2N(C(=O)c3cc4ccccc4s3)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCN(c1ccccc1SCc1ccccc1)C(=O)c1cc2c(s1)cccc2
InChI	1/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3/p+1/fC26H27N2OS2/h27H/q+1
InChI_3D	1S/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3/p+1
AuxInfo	1/1/N:22,1,3,4,2,5,6,7,24,9,10,8,11,12,13,25,26,14,23,16,15,17,18,19,20,21,27,28,29,31,30/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;d14;s20;;s16;;s24;s24;s22s25;s17s21s26;d21;s18s20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.8034,6.5752,0;;6.8034,6.581,0;8.3035,5.7092,0;7.2859,.4965,0;0,1.0058,0;7.7909,1.3596,0;.868,-.4978,0;6.2983,5.7119,0;7.7984,4.8401,0;6.2858,.4965,0;.868,1.5138,0;7.2908,2.2316,0;2.6938,-.3125,0;1.736,-.0012,0;6.7932,4.8371,0;5.7857,1.3685,0;1.736,1.0058,0;6.2857,2.2405,0;3.2858,.5023,0;4.2858,.5024,0;2.2855,5.6984,0;6.2907,3.9725,0;3.7856,3.1004,0;3.2856,3.9664,0;4.2857,2.2344,0;2.7855,4.8324,0;4.7857,1.3684,0;4.7858,-.3636,0;2.6938,1.3169,0;5.7882,3.1079,0;8.0547,7.0075,0;-.4327,-.2506,0;6.5553,7.0151,0;8.8035,5.7084,0;7.5346,.0628,0;-.4337,1.2545,0;8.2909,1.3575,0;.8677,-.9978,0;5.7983,5.7149,0;8.0484,4.4071,0;6.0352,.0638,0;.868,2.0138,0;7.5433,2.6632,0;2.8483,-.788,0;2.7185,5.9484,0;1.8525,5.4484,0;2.0355,6.1314,0;5.8584,4.2238,0;6.723,3.7212,0;4.2186,3.3504,0;3.3527,2.8504,0;2.8526,3.7164,0;3.7186,4.2164,0;4.7187,2.4844,0;3.8527,1.9844,0;3.2185,5.0824,0;2.3526,4.5824,0;
Duplicates	CHEMBL100162_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.sdf