CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196115 (2538868)

Formula C₂₁H₂₅FN₂O

MW 340.44

InChIKey FVTPBHZOUZEZIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.04

logP 4.5282

PSA 38.05

MR 98.5158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.46883

PM7_Total_Energy_ev -4049.26163

PM7_Electronic_Energy_ev -32609.65824

PM7_Dipole_Debye 5.08724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 355.04

PM7_COSMO_Volue_cubic_ang 417.89

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.707256021875384

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

SMILES c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCCC4C(CC)O)C)F

Canonical_SMILES CC[C@@H]([C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F)O

InChI 1/C21H25FN2O/c1-3-20(25)18-6-4-5-15-11-19-14(12-21(15,18)2)13-23-24(19)17-9-7-16(22)8-10-17/h7-11,13,18,20,25H,3-6,12H2,1-2H3

InChI_3D 1S/C21H25FN2O/c1-3-20(25)18-6-4-5-15-11-19-14(12-21(15,18)2)13-23-24(19)17-9-7-16(22)8-10-17/h7-11,13,18,20,25H,3-6,12H2,1-2H3/t18-,20+,21+/m1/s1

AuxInfo 1/0/N:19,18,20,14,13,15,3,4,1,2,10,12,5,6,11,8,7,16,9,21,17,25,22,23,24/E:(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;d10;s6;s11;s13;s14;s15;s11s12s16;s17;;s19;s16s20;d5;s7s9s22;s21;s8;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;/rC:5.7181,-1.4708,0;4.0678,-2.0064,0;6.0284,-2.4269,0;4.3781,-2.9625,0;4.4313,1.3165,0;3.4726,1.0054,0;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;-1.548,4.3816,0;-.9038,3.6167,0;-.2595,2.8519,0;5.0234,.501,0;4.4307,-.3142,0;-1.0244,2.2077,0;5.6687,-4.1287,0;6.0523,-1.0988,0;3.5789,-1.9015,0;6.5177,-2.5296,0;4.0423,-3.3329,0;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;-1.1656,4.7037,0;-1.9304,4.0594,0;-1.8702,4.764,0;-1.2862,3.2946,0;-.5214,3.9389,0;.1229,3.1741,0;-1.4945,2.3778,0;

Duplicates CHEMBL5196115;CHEMBL5200995

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196115.sdf

Formula	C₂₁H₂₅FN₂O
MW	340.44
InChIKey	FVTPBHZOUZEZIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.04
logP	4.5282
PSA	38.05
MR	98.5158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.46883
PM7_Total_Energy_ev	-4049.26163
PM7_Electronic_Energy_ev	-32609.65824
PM7_Dipole_Debye	5.08724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	355.04
PM7_COSMO_Volue_cubic_ang	417.89
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.707256021875384
OPENEYE_Name	(1~{S})-1-[(4~{a}~{R},5~{S})-1-(4-fluorophenyl)-4~{a}-methyl-5,6,7,8-tetrahydro-4~{H}-benzo[f]indazol-5-yl]propan-1-ol
SMILES	c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCCC4C(CC)O)C)F
Canonical_SMILES	CC[C@@H]([C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F)O
InChI	1/C21H25FN2O/c1-3-20(25)18-6-4-5-15-11-19-14(12-21(15,18)2)13-23-24(19)17-9-7-16(22)8-10-17/h7-11,13,18,20,25H,3-6,12H2,1-2H3
InChI_3D	1S/C21H25FN2O/c1-3-20(25)18-6-4-5-15-11-19-14(12-21(15,18)2)13-23-24(19)17-9-7-16(22)8-10-17/h7-11,13,18,20,25H,3-6,12H2,1-2H3/t18-,20+,21+/m1/s1
AuxInfo	1/0/N:19,18,20,14,13,15,3,4,1,2,10,12,5,6,11,8,7,16,9,21,17,25,22,23,24/E:(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;d10;s6;s11;s13;s14;s15;s11s12s16;s17;;s19;s16s20;d5;s7s9s22;s21;s8;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;/rC:5.7181,-1.4708,0;4.0678,-2.0064,0;6.0284,-2.4269,0;4.3781,-2.9625,0;4.4313,1.3165,0;3.4726,1.0054,0;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;-1.548,4.3816,0;-.9038,3.6167,0;-.2595,2.8519,0;5.0234,.501,0;4.4307,-.3142,0;-1.0244,2.2077,0;5.6687,-4.1287,0;6.0523,-1.0988,0;3.5789,-1.9015,0;6.5177,-2.5296,0;4.0423,-3.3329,0;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;-1.1656,4.7037,0;-1.9304,4.0594,0;-1.8702,4.764,0;-1.2862,3.2946,0;-.5214,3.9389,0;.1229,3.1741,0;-1.4945,2.3778,0;
Duplicates	CHEMBL5196115;CHEMBL5200995
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196115.sdf