CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106031 (6322)

Formula C₂₇H₃₀N₂O₂

MW 414.55

InChIKey FXNZTDNKRJZXNH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.8999

PSA 55.12

MR 125.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.81587

PM7_Total_Energy_ev -4684.64868

PM7_Electronic_Energy_ev -42636.94964

PM7_Dipole_Debye 6.48271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 429

PM7_COSMO_Volue_cubic_ang 518.92

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.6974486808038467

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

SMILES c1cc(ccc1c2c3c(n(n2)C)-c4cc5c(cc4CC3)C(CCC5(C)C)(C)C)C(=O)O

Canonical_SMILES Cn1nc(c2c1c1cc3c(cc1CC2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(=O)O

InChI 1/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(28-29(5)24(19)20)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(28-29(5)24(19)20)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31)

AuxInfo 1/1/N:25,26,23,24,27,1,2,3,4,17,18,20,19,6,5,7,9,11,13,8,12,10,14,15,16,22,21,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)(30,31)/F:25,26,23,24,27,1,2,3,4,17,18,20,19,6,5,7,9,11,13,8,12,10,14,15,16,22,21,28,29,31,30/E:(1,2)(3,4)(6,7)(8,9)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;;s7s13;s8d13;s9;s11;s13s17;;s19;s10s19;s12s20;s21;s21;s22;s22;;d14;s15s27s28;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/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;7.6082,.6248,0;3.4788,.9979,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;6.0926,1.4998,0;4.3461,1.5014,0;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;6.0926,2.5101,0;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;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;3.2813,2.8618,0;3.9872,3.5701,0;3.2801,3.5689,0;11.5143,-.6302,0;

Duplicates CHEMBL106031

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106031.sdf

Formula	C₂₇H₃₀N₂O₂
MW	414.55
InChIKey	FXNZTDNKRJZXNH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.8999
PSA	55.12
MR	125.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.81587
PM7_Total_Energy_ev	-4684.64868
PM7_Electronic_Energy_ev	-42636.94964
PM7_Dipole_Debye	6.48271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	429
PM7_COSMO_Volue_cubic_ang	518.92
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.6974486808038467
OPENEYE_Name	4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
SMILES	c1cc(ccc1c2c3c(n(n2)C)-c4cc5c(cc4CC3)C(CCC5(C)C)(C)C)C(=O)O
Canonical_SMILES	Cn1nc(c2c1c1cc3c(cc1CC2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(=O)O
InChI	1/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(28-29(5)24(19)20)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(28-29(5)24(19)20)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31)
AuxInfo	1/1/N:25,26,23,24,27,1,2,3,4,17,18,20,19,6,5,7,9,11,13,8,12,10,14,15,16,22,21,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)(30,31)/F:25,26,23,24,27,1,2,3,4,17,18,20,19,6,5,7,9,11,13,8,12,10,14,15,16,22,21,28,29,31,30/E:(1,2)(3,4)(6,7)(8,9)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;;s7s13;s8d13;s9;s11;s13s17;;s19;s10s19;s12s20;s21;s21;s22;s22;;d14;s15s27s28;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/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;7.6082,.6248,0;3.4788,.9979,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;6.0926,1.4998,0;4.3461,1.5014,0;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;6.0926,2.5101,0;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;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;3.2813,2.8618,0;3.9872,3.5701,0;3.2801,3.5689,0;11.5143,-.6302,0;
Duplicates	CHEMBL106031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106031.sdf