CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106552 (6923)

Formula C₃₂H₃₃NO₂S

MW 495.68

InChIKey XWBFONGIVZJIEN-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.6

logP 8.0777

PSA 70.47

MR 150.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.84039

PM7_Total_Energy_ev -5329.94182

PM7_Electronic_Energy_ev -53355.99802

PM7_Dipole_Debye 5.61491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 483.63

PM7_COSMO_Volue_cubic_ang 615.96

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.6304165788433673

OPENEYE_Name 4-[7,7,10,10-tetramethyl-1-(2-thienylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

SMILES c1cc(sc1)Cn2cc(c3c2-c4cc5c(cc4CC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccs1

InChI 1/C32H33NO2S/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35)/f/h34H

InChI_3D 1S/C32H33NO2S/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35)

AuxInfo 1/1/N:30,31,28,29,1,6,2,3,4,5,22,23,25,24,10,8,7,32,9,11,14,16,20,18,12,13,17,15,19,21,27,26,33,34,35,36/E:(1,2)(3,4)(7,8)(9,10)(34,35)/F:30,31,28,29,1,6,2,3,4,5,22,23,25,24,10,8,7,32,9,11,14,16,20,18,12,13,17,15,19,21,27,26,33,35,34,36/E:(1,2)(3,4)(7,8)(9,10)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;;d1;s2d3;d7;d9s11;s4d5;s7;d8s12;s8d15;s13;s12d18;d6;s14;s16;s18s22;;s24;s15s24;s17s25;s26;s26;s27;s27;s20;s9s19s32;d21;s21;s10s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;/rC:2.1874,5.3659,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.0799,4.9115,0;2.6126,1.5041,0;2.6045,-.5048,0;6.0926,2.5101,0;1.4824,4.6568,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;4.3461,1.5014,0;2.9259,3.9219,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.6343,3.216,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;1.9338,3.764,0;2.1084,5.8596,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.5251,5.1392,0;2.6143,2.0041,0;2.6034,-1.0048,0;6.4462,2.8637,0;.9886,4.735,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;3.9872,3.5701,0;3.2813,2.8618,0;11.5143,-.6302,0;

Duplicates CHEMBL106552

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106552.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106552.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106552.sdf

Formula	C₃₂H₃₃NO₂S
MW	495.68
InChIKey	XWBFONGIVZJIEN-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.6
logP	8.0777
PSA	70.47
MR	150.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.84039
PM7_Total_Energy_ev	-5329.94182
PM7_Electronic_Energy_ev	-53355.99802
PM7_Dipole_Debye	5.61491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	483.63
PM7_COSMO_Volue_cubic_ang	615.96
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.6304165788433673
OPENEYE_Name	4-[7,7,10,10-tetramethyl-1-(2-thienylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILES	c1cc(sc1)Cn2cc(c3c2-c4cc5c(cc4CC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccs1
InChI	1/C32H33NO2S/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35)/f/h34H
InChI_3D	1S/C32H33NO2S/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35)
AuxInfo	1/1/N:30,31,28,29,1,6,2,3,4,5,22,23,25,24,10,8,7,32,9,11,14,16,20,18,12,13,17,15,19,21,27,26,33,34,35,36/E:(1,2)(3,4)(7,8)(9,10)(34,35)/F:30,31,28,29,1,6,2,3,4,5,22,23,25,24,10,8,7,32,9,11,14,16,20,18,12,13,17,15,19,21,27,26,33,35,34,36/E:(1,2)(3,4)(7,8)(9,10)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;;d1;s2d3;d7;d9s11;s4d5;s7;d8s12;s8d15;s13;s12d18;d6;s14;s16;s18s22;;s24;s15s24;s17s25;s26;s26;s27;s27;s20;s9s19s32;d21;s21;s10s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;/rC:2.1874,5.3659,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.0799,4.9115,0;2.6126,1.5041,0;2.6045,-.5048,0;6.0926,2.5101,0;1.4824,4.6568,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;4.3461,1.5014,0;2.9259,3.9219,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.6343,3.216,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;1.9338,3.764,0;2.1084,5.8596,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.5251,5.1392,0;2.6143,2.0041,0;2.6034,-1.0048,0;6.4462,2.8637,0;.9886,4.735,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;3.9872,3.5701,0;3.2813,2.8618,0;11.5143,-.6302,0;
Duplicates	CHEMBL106552
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106552.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106552.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106552.sdf