CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106809 (7222)

Formula C₃₀H₃₃NO₂

MW 439.6

InChIKey LSLCBGGPWJFMOU-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 4

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 6.83

logP 7.3028

PSA 42.23

MR 135.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.18169

PM7_Total_Energy_ev -4907.15635

PM7_Electronic_Energy_ev -47051.45585

PM7_Dipole_Debye 5.84692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 454.52

PM7_COSMO_Volue_cubic_ang 561.54

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 2.4438860190182474

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

SMILES c1cc(ccc1c2cn(c-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C6CC6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)C1CC1

InChI 1/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)

AuxInfo 1/1/N:29,30,27,28,1,2,3,4,18,20,21,19,23,22,6,5,7,8,11,13,24,15,9,10,14,12,16,17,26,25,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(10,11)(32,33)/F:29,30,27,28,1,2,3,4,18,20,21,19,23,22,6,5,7,8,11,13,24,15,9,10,14,12,16,17,26,25,31,33,32/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;;s22;s20s21;s12s22;s14s23;s25;s25;s26;s26;s7s16s24;d17;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;2.6126,1.5041,0;2.6045,-.5048,0;6.0926,2.5101,0;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;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;4.2069,4.0381,0;3.2106,4.1239,0;.0009,1.0112,0;;3.6343,3.216,0;.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;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;2.6143,2.0041,0;2.6034,-1.0048,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;4.3355,4.5213,0;4.6605,3.8277,0;2.7277,3.9942,0;3.1665,4.6219,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;3.225,2.9288,0;-.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;11.5143,-.6302,0;

Duplicates CHEMBL106809

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106809.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106809.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106809.sdf

Formula	C₃₀H₃₃NO₂
MW	439.6
InChIKey	LSLCBGGPWJFMOU-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	4
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	6.83
logP	7.3028
PSA	42.23
MR	135.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.18169
PM7_Total_Energy_ev	-4907.15635
PM7_Electronic_Energy_ev	-47051.45585
PM7_Dipole_Debye	5.84692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	454.52
PM7_COSMO_Volue_cubic_ang	561.54
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	2.4438860190182474
OPENEYE_Name	4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
SMILES	c1cc(ccc1c2cn(c-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C6CC6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)C1CC1
InChI	1/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)
AuxInfo	1/1/N:29,30,27,28,1,2,3,4,18,20,21,19,23,22,6,5,7,8,11,13,24,15,9,10,14,12,16,17,26,25,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(10,11)(32,33)/F:29,30,27,28,1,2,3,4,18,20,21,19,23,22,6,5,7,8,11,13,24,15,9,10,14,12,16,17,26,25,31,33,32/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;;s22;s20s21;s12s22;s14s23;s25;s25;s26;s26;s7s16s24;d17;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;2.6126,1.5041,0;2.6045,-.5048,0;6.0926,2.5101,0;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;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;4.2069,4.0381,0;3.2106,4.1239,0;.0009,1.0112,0;;3.6343,3.216,0;.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;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;2.6143,2.0041,0;2.6034,-1.0048,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;4.3355,4.5213,0;4.6605,3.8277,0;2.7277,3.9942,0;3.1665,4.6219,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;3.225,2.9288,0;-.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;11.5143,-.6302,0;
Duplicates	CHEMBL106809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106809.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106809.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106809.sdf