CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108474 (9070)

Formula C₃₈H₄₅NO₂

MW 547.78

InChIKey JLWYLYQBRMWFIV-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 8

Number_Bonds 93

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 2

XLogP3 0

XLogP 9.1

logP 9.1843

PSA 42.23

MR 169.237

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.12979

PM7_Total_Energy_ev -6053.74582

PM7_Electronic_Energy_ev -69152.19872

PM7_Dipole_Debye 5.958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 531.97

PM7_COSMO_Volue_cubic_ang 696.41

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 2.411386808867122

OPENEYE_Name 4-[1-(1-adamantylmethyl)-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)CC67CC8CC(C6)CC(C8)C7)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C38H45NO2/c1-36(2)11-12-37(3,4)33-17-30-28(16-32(33)36)9-10-29-31(26-5-7-27(8-6-26)35(40)41)21-39(34(29)30)22-38-18-23-13-24(19-38)15-25(14-23)20-38/h5-8,16-17,21,23-25H,9-15,18-20,22H2,1-4H3,(H,40,41)/f/h40H

InChI_3D 1S/C38H45NO2/c1-36(2)11-12-37(3,4)33-17-30-28(16-32(33)36)9-10-29-31(26-5-7-27(8-6-26)35(40)41)21-39(34(29)30)22-38-18-23-13-24(19-38)15-25(14-23)20-38/h5-8,16-17,21,23-25H,9-15,18-20,22H2,1-4H3,(H,40,41)/t23-,24+,25-,38-

AuxInfo 1/1/N:36,37,34,35,1,2,3,4,18,19,21,20,22,23,24,6,5,25,26,27,7,38,28,29,30,8,11,13,15,9,10,14,12,16,17,32,31,33,39,40,41/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(18,19,20)(23,24,25)(40,41)/F:36,37,34,35,1,2,3,4,18,19,21,20,22,23,24,6,5,25,26,27,7,38,28,29,30,8,11,13,15,9,10,14,12,16,17,32,31,33,39,41,40/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(18,19,20)(23,24,25)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;;;;;;;s22s23s25;s22s24s26;s23s24s27;s12s20;s14s21;s25s26s27;s31;s31;s32;s32;s33;s7s16s38;d17;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s41;/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;.0009,1.0112,0;;6.6882,4.886,0;5.2606,6.3704,0;5.0041,5.7061,0;4.9404,4.5798,0;4.7304,4.0406,0;3.3688,5.4265,0;5.7119,5.4004,0;5.4522,4.8121,0;4.118,6.207,0;.8753,1.5107,0;.8689,-.502,0;3.8089,4.4537,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;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;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;7.0562,5.2246,0;6.8838,4.4259,0;5.1418,6.8561,0;5.7324,6.536,0;5.0976,6.1972,0;5.4993,5.7749,0;5.3871,4.3552,0;4.8521,4.0877,0;5.1309,3.7413,0;4.4769,3.6097,0;2.943,5.1643,0;3.0548,5.8156,0;6.074,5.7451,0;5.6648,4.3595,0;3.8898,6.6519,0;-.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;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;

Duplicates CHEMBL108474

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108474.sdf

Formula	C₃₈H₄₅NO₂
MW	547.78
InChIKey	JLWYLYQBRMWFIV-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	8
Number_Bonds	93
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	2
XLogP3	0
XLogP	9.1
logP	9.1843
PSA	42.23
MR	169.237
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.12979
PM7_Total_Energy_ev	-6053.74582
PM7_Electronic_Energy_ev	-69152.19872
PM7_Dipole_Debye	5.958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	531.97
PM7_COSMO_Volue_cubic_ang	696.41
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	2.411386808867122
OPENEYE_Name	4-[1-(1-adamantylmethyl)-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)CC67CC8CC(C6)CC(C8)C7)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C38H45NO2/c1-36(2)11-12-37(3,4)33-17-30-28(16-32(33)36)9-10-29-31(26-5-7-27(8-6-26)35(40)41)21-39(34(29)30)22-38-18-23-13-24(19-38)15-25(14-23)20-38/h5-8,16-17,21,23-25H,9-15,18-20,22H2,1-4H3,(H,40,41)/f/h40H
InChI_3D	1S/C38H45NO2/c1-36(2)11-12-37(3,4)33-17-30-28(16-32(33)36)9-10-29-31(26-5-7-27(8-6-26)35(40)41)21-39(34(29)30)22-38-18-23-13-24(19-38)15-25(14-23)20-38/h5-8,16-17,21,23-25H,9-15,18-20,22H2,1-4H3,(H,40,41)/t23-,24+,25-,38-
AuxInfo	1/1/N:36,37,34,35,1,2,3,4,18,19,21,20,22,23,24,6,5,25,26,27,7,38,28,29,30,8,11,13,15,9,10,14,12,16,17,32,31,33,39,40,41/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(18,19,20)(23,24,25)(40,41)/F:36,37,34,35,1,2,3,4,18,19,21,20,22,23,24,6,5,25,26,27,7,38,28,29,30,8,11,13,15,9,10,14,12,16,17,32,31,33,39,41,40/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(18,19,20)(23,24,25)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;;;;;;;s22s23s25;s22s24s26;s23s24s27;s12s20;s14s21;s25s26s27;s31;s31;s32;s32;s33;s7s16s38;d17;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s41;/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;.0009,1.0112,0;;6.6882,4.886,0;5.2606,6.3704,0;5.0041,5.7061,0;4.9404,4.5798,0;4.7304,4.0406,0;3.3688,5.4265,0;5.7119,5.4004,0;5.4522,4.8121,0;4.118,6.207,0;.8753,1.5107,0;.8689,-.502,0;3.8089,4.4537,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;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;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;7.0562,5.2246,0;6.8838,4.4259,0;5.1418,6.8561,0;5.7324,6.536,0;5.0976,6.1972,0;5.4993,5.7749,0;5.3871,4.3552,0;4.8521,4.0877,0;5.1309,3.7413,0;4.4769,3.6097,0;2.943,5.1643,0;3.0548,5.8156,0;6.074,5.7451,0;5.6648,4.3595,0;3.8898,6.6519,0;-.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;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;
Duplicates	CHEMBL108474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108474.sdf