CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193737_s0 (2536275)

Formula C₂₃H₂₀FNO₃

MW 377.42

InChIKey QXHXYCKSNIBVLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.65

logP 4.7715

PSA 59.42

MR 105.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.27422

PM7_Total_Energy_ev -4632.73645

PM7_Electronic_Energy_ev -37582.25612

PM7_Dipole_Debye 4.59124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 372.64

PM7_COSMO_Volue_cubic_ang 448.38

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.68841851603463

OPENEYE_Name [(9~{R})-1-(5-fluoro-2-pyridyl)-5-hydroxy-8-methyl-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES c1cc-2c(c(c1)c3ccc(cn3)F)CC(c4c2c(ccc4C)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(C)ccc2O)c1ccc(cn1)F

InChI 1/C23H20FNO3/c1-13-6-9-21(27)23-18-5-3-4-17(20-8-7-16(24)11-25-20)19(18)10-15(22(13)23)12-28-14(2)26/h3-9,11,15,27H,10,12H2,1-2H3

InChI_3D 1S/C23H20FNO3/c1-13-6-9-21(27)23-18-5-3-4-17(20-8-7-16(24)11-25-20)19(18)10-15(22(13)23)12-28-14(2)26/h3-9,11,15,27H,10,12H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:21,22,1,3,2,4,6,7,5,19,8,23,14,18,20,16,10,9,12,17,15,13,11,28,24,25,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;s2;d3;s9;d9s10;s11;s4d13;s5d11;s6d8;s7s10;;s12;s13s19;s14;s18;s20;s8d17;d18;s15;s18s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-4.1254,2.3685,0;-4.129,3.3763,0;-3.2537,1.8669,0;-3.2609,6.9084,0;-4.1383,6.4033,0;;-.8675,.4975,0;.8675,1.5027,0;-3.2589,3.8748,0;-2.3856,2.3732,0;-3.2655,4.8872,0;-2.3871,3.3732,0;-2.3882,5.3923,0;-2.382,6.4017,0;-4.1368,5.3917,0;.8675,.4975,0;-.8675,1.5027,0;1.8424,5.1741,0;-1.512,3.8802,0;-1.5089,4.8887,0;-1.5146,6.8994,0;2.827,4.9996,0;.2143,4.5832,0;0,2.0104,0;1.5012,6.1141,0;-5.0027,4.8916,0;1.1989,4.4087,0;1.7328,-.0038,0;-4.5577,2.1174,0;-4.562,3.6262,0;-3.2522,1.3669,0;-3.2607,7.4084,0;-4.5713,6.6533,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.341,3.4104,0;-1.0195,3.9663,0;-1.3385,5.3588,0;-1.7634,7.3331,0;-1.2658,6.4657,0;-1.0809,7.1482,0;2.9143,5.4919,0;2.7398,4.5073,0;3.3194,4.9123,0;.3015,5.0756,0;.127,4.0909,0;-5.4358,5.1416,0;

Duplicates CHEMBL5193737_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193737_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193737_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193737_s0.sdf

Formula	C₂₃H₂₀FNO₃
MW	377.42
InChIKey	QXHXYCKSNIBVLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.65
logP	4.7715
PSA	59.42
MR	105.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.27422
PM7_Total_Energy_ev	-4632.73645
PM7_Electronic_Energy_ev	-37582.25612
PM7_Dipole_Debye	4.59124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	372.64
PM7_COSMO_Volue_cubic_ang	448.38
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.68841851603463
OPENEYE_Name	[(9~{R})-1-(5-fluoro-2-pyridyl)-5-hydroxy-8-methyl-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3ccc(cn3)F)CC(c4c2c(ccc4C)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(C)ccc2O)c1ccc(cn1)F
InChI	1/C23H20FNO3/c1-13-6-9-21(27)23-18-5-3-4-17(20-8-7-16(24)11-25-20)19(18)10-15(22(13)23)12-28-14(2)26/h3-9,11,15,27H,10,12H2,1-2H3
InChI_3D	1S/C23H20FNO3/c1-13-6-9-21(27)23-18-5-3-4-17(20-8-7-16(24)11-25-20)19(18)10-15(22(13)23)12-28-14(2)26/h3-9,11,15,27H,10,12H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:21,22,1,3,2,4,6,7,5,19,8,23,14,18,20,16,10,9,12,17,15,13,11,28,24,25,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;s2;d3;s9;d9s10;s11;s4d13;s5d11;s6d8;s7s10;;s12;s13s19;s14;s18;s20;s8d17;d18;s15;s18s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-4.1254,2.3685,0;-4.129,3.3763,0;-3.2537,1.8669,0;-3.2609,6.9084,0;-4.1383,6.4033,0;;-.8675,.4975,0;.8675,1.5027,0;-3.2589,3.8748,0;-2.3856,2.3732,0;-3.2655,4.8872,0;-2.3871,3.3732,0;-2.3882,5.3923,0;-2.382,6.4017,0;-4.1368,5.3917,0;.8675,.4975,0;-.8675,1.5027,0;1.8424,5.1741,0;-1.512,3.8802,0;-1.5089,4.8887,0;-1.5146,6.8994,0;2.827,4.9996,0;.2143,4.5832,0;0,2.0104,0;1.5012,6.1141,0;-5.0027,4.8916,0;1.1989,4.4087,0;1.7328,-.0038,0;-4.5577,2.1174,0;-4.562,3.6262,0;-3.2522,1.3669,0;-3.2607,7.4084,0;-4.5713,6.6533,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.341,3.4104,0;-1.0195,3.9663,0;-1.3385,5.3588,0;-1.7634,7.3331,0;-1.2658,6.4657,0;-1.0809,7.1482,0;2.9143,5.4919,0;2.7398,4.5073,0;3.3194,4.9123,0;.3015,5.0756,0;.127,4.0909,0;-5.4358,5.1416,0;
Duplicates	CHEMBL5193737_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193737_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193737_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193737_s0.sdf