CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199091 (2542036)

Formula C₁₉H₂₁FN₂O

MW 312.39

InChIKey HINZNLWGIFHPEI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 3.01

logP 3.7496

PSA 38.05

MR 88.9018

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.31139

PM7_Total_Energy_ev -3749.24009

PM7_Electronic_Energy_ev -28254.14037

PM7_Dipole_Debye 3.93504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 324.26

PM7_COSMO_Volue_cubic_ang 376.1

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.7612773930628753

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

SMILES c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCCC4CO)C)F

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

InChI 1/C19H21FN2O/c1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23/h5-9,11,15,23H,2-4,10,12H2,1H3

InChI_3D 1S/C19H21FN2O/c1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23/h5-9,11,15,23H,2-4,10,12H2,1H3/t15-,19+/m1/s1

AuxInfo 1/0/N:18,14,13,15,3,4,1,2,10,12,5,19,6,11,16,8,7,9,17,23,20,21,22/E:(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;d10;s6;s11;s13;s14;s15;s11s12s16;s17;s16;d5;s7s9s20;s19;s8;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;/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;-.2595,2.8519,0;5.0234,.501,0;4.4307,-.3142,0;-.9038,3.6167,0;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;-.6419,2.5298,0;.1229,3.1741,0;-1.396,3.529,0;

Duplicates CHEMBL5199091

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199091.sdf

Formula	C₁₉H₂₁FN₂O
MW	312.39
InChIKey	HINZNLWGIFHPEI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	3.01
logP	3.7496
PSA	38.05
MR	88.9018
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.31139
PM7_Total_Energy_ev	-3749.24009
PM7_Electronic_Energy_ev	-28254.14037
PM7_Dipole_Debye	3.93504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	324.26
PM7_COSMO_Volue_cubic_ang	376.1
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.7612773930628753
OPENEYE_Name	[(4~{a}~{R},5~{S})-1-(4-fluorophenyl)-4~{a}-methyl-5,6,7,8-tetrahydro-4~{H}-benzo[f]indazol-5-yl]methanol
SMILES	c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCCC4CO)C)F
Canonical_SMILES	OC[C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F
InChI	1/C19H21FN2O/c1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23/h5-9,11,15,23H,2-4,10,12H2,1H3
InChI_3D	1S/C19H21FN2O/c1-19-10-13-11-21-22(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-23/h5-9,11,15,23H,2-4,10,12H2,1H3/t15-,19+/m1/s1
AuxInfo	1/0/N:18,14,13,15,3,4,1,2,10,12,5,19,6,11,16,8,7,9,17,23,20,21,22/E:(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s9;d10;s6;s11;s13;s14;s15;s11s12s16;s17;s16;d5;s7s9s20;s19;s8;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;/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;-.2595,2.8519,0;5.0234,.501,0;4.4307,-.3142,0;-.9038,3.6167,0;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;-.6419,2.5298,0;.1229,3.1741,0;-1.396,3.529,0;
Duplicates	CHEMBL5199091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199091.sdf