CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185246 (2527005)

Formula C₂₉H₂₇FN₂O

MW 438.55

InChIKey MBOPYKZQVGYOJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 6.6441

PSA 38.05

MR 130.895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.88244

PM7_Total_Energy_ev -5058.00124

PM7_Electronic_Energy_ev -45296.50419

PM7_Dipole_Debye 6.38523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 438.87

PM7_COSMO_Volue_cubic_ang 530.96

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.0650892018779343

OPENEYE_Name (~{S})-[(4~{a}~{R},5~{S})-1-(4-fluorophenyl)-4~{a}-methyl-5,6,7,8-tetrahydro-4~{H}-benzo[f]indazol-5-yl]-(2-naphthyl)methanol

SMILES c1ccc2cc(ccc2c1)C(C3CCCC4=Cc5c(cnn5c6ccc(cc6)F)CC43C)O

Canonical_SMILES Fc1ccc(cc1)n1ncc2c1C=C1CCC[C@@H]([C@]1(C2)C)[C@@H](c1ccc2c(c1)cccc2)O

InChI 1/C29H27FN2O/c1-29-17-22-18-31-32(25-13-11-24(30)12-14-25)27(22)16-23(29)7-4-8-26(29)28(33)21-10-9-19-5-2-3-6-20(19)15-21/h2-3,5-6,9-16,18,26,28,33H,4,7-8,17H2,1H3

InChI_3D 1S/C29H27FN2O/c1-29-17-22-18-31-32(25-13-11-24(30)12-14-25)27(22)16-23(29)7-4-8-26(29)28(33)21-10-9-19-5-2-3-6-20(19)15-21/h2-3,5-6,9-16,18,26,28,33H,4,7-8,17H2,1H3/t26-,28-,29+/m1/s1

AuxInfo 1/0/N:28,1,2,24,3,4,23,25,5,6,9,10,7,8,11,20,22,12,13,14,16,15,21,18,17,26,19,29,27,33,30,31,32/E:(11,12)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;d3s5;d4s11s13;s12;s6d11;s7d8;s9d10;d15;s19;d20;s15;s21;s23;s24;s25;s21s22s26;s27;s16s26;d12;s17s19s30;s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s32;/rC:-2.5049,6.8598,0;-1.5147,7.0361,0;-2.8429,5.9181,0;-.8627,6.2706,0;-2.5397,4.2089,0;-1.8937,3.4392,0;5.7181,-1.4708,0;4.0678,-2.0064,0;6.0284,-2.4269,0;4.3781,-2.9625,0;-.56,4.564,0;4.4313,1.3165,0;-2.2004,5.1496,0;-1.2105,5.3272,0;3.4726,1.0054,0;-.9038,3.6167,0;4.7394,-1.2654,0;5.36,-3.1776,0;3.4722,-.0024,0;2.6037,-.4989,0;1.7371,0,0;2.6012,1.5124,0;.8679,-.4978,0;;0,1.0057,0;.8679,1.5135,0;1.7357,1.0057,0;.8686,.5076,0;-.2595,2.8519,0;5.0234,.501,0;4.4307,-.3142,0;.5053,3.4962,0;5.6687,-4.1287,0;-2.8274,7.2419,0;-1.3459,7.5067,0;-3.3351,5.8306,0;-.3704,6.3583,0;-3.032,4.1213,0;-2.064,2.9691,0;6.0523,-1.0988,0;3.5789,-1.9015,0;6.5177,-2.5296,0;4.0423,-3.3329,0;-.068,4.6529,0;4.586,1.792,0;2.6029,-.9989,0;2.2787,1.8945,0;2.9227,1.8954,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;1.19,1.8959,0;1.1176,.0741,0;.6195,.9412,0;.435,.2586,0;-.6419,2.5298,0;.9754,3.3261,0;

Duplicates CHEMBL5185246;CHEMBL5186941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185246.sdf

Formula	C₂₉H₂₇FN₂O
MW	438.55
InChIKey	MBOPYKZQVGYOJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	6.6441
PSA	38.05
MR	130.895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.88244
PM7_Total_Energy_ev	-5058.00124
PM7_Electronic_Energy_ev	-45296.50419
PM7_Dipole_Debye	6.38523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	438.87
PM7_COSMO_Volue_cubic_ang	530.96
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.0650892018779343
OPENEYE_Name	(~{S})-[(4~{a}~{R},5~{S})-1-(4-fluorophenyl)-4~{a}-methyl-5,6,7,8-tetrahydro-4~{H}-benzo[f]indazol-5-yl]-(2-naphthyl)methanol
SMILES	c1ccc2cc(ccc2c1)C(C3CCCC4=Cc5c(cnn5c6ccc(cc6)F)CC43C)O
Canonical_SMILES	Fc1ccc(cc1)n1ncc2c1C=C1CCC[C@@H]([C@]1(C2)C)[C@@H](c1ccc2c(c1)cccc2)O
InChI	1/C29H27FN2O/c1-29-17-22-18-31-32(25-13-11-24(30)12-14-25)27(22)16-23(29)7-4-8-26(29)28(33)21-10-9-19-5-2-3-6-20(19)15-21/h2-3,5-6,9-16,18,26,28,33H,4,7-8,17H2,1H3
InChI_3D	1S/C29H27FN2O/c1-29-17-22-18-31-32(25-13-11-24(30)12-14-25)27(22)16-23(29)7-4-8-26(29)28(33)21-10-9-19-5-2-3-6-20(19)15-21/h2-3,5-6,9-16,18,26,28,33H,4,7-8,17H2,1H3/t26-,28-,29+/m1/s1
AuxInfo	1/0/N:28,1,2,24,3,4,23,25,5,6,9,10,7,8,11,20,22,12,13,14,16,15,21,18,17,26,19,29,27,33,30,31,32/E:(11,12)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;d3s5;d4s11s13;s12;s6d11;s7d8;s9d10;d15;s19;d20;s15;s21;s23;s24;s25;s21s22s26;s27;s16s26;d12;s17s19s30;s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s32;/rC:-2.5049,6.8598,0;-1.5147,7.0361,0;-2.8429,5.9181,0;-.8627,6.2706,0;-2.5397,4.2089,0;-1.8937,3.4392,0;5.7181,-1.4708,0;4.0678,-2.0064,0;6.0284,-2.4269,0;4.3781,-2.9625,0;-.56,4.564,0;4.4313,1.3165,0;-2.2004,5.1496,0;-1.2105,5.3272,0;3.4726,1.0054,0;-.9038,3.6167,0;4.7394,-1.2654,0;5.36,-3.1776,0;3.4722,-.0024,0;2.6037,-.4989,0;1.7371,0,0;2.6012,1.5124,0;.8679,-.4978,0;;0,1.0057,0;.8679,1.5135,0;1.7357,1.0057,0;.8686,.5076,0;-.2595,2.8519,0;5.0234,.501,0;4.4307,-.3142,0;.5053,3.4962,0;5.6687,-4.1287,0;-2.8274,7.2419,0;-1.3459,7.5067,0;-3.3351,5.8306,0;-.3704,6.3583,0;-3.032,4.1213,0;-2.064,2.9691,0;6.0523,-1.0988,0;3.5789,-1.9015,0;6.5177,-2.5296,0;4.0423,-3.3329,0;-.068,4.6529,0;4.586,1.792,0;2.6029,-.9989,0;2.2787,1.8945,0;2.9227,1.8954,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;1.19,1.8959,0;1.1176,.0741,0;.6195,.9412,0;.435,.2586,0;-.6419,2.5298,0;.9754,3.3261,0;
Duplicates	CHEMBL5185246;CHEMBL5186941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185246.sdf