CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194280_p0 (2536883)

Formula C₁₉H₁₇FN₂O

MW 308.36

InChIKey FVFBTVDFDVTRFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.7064

PSA 25.36

MR 91.957

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.49562

PM7_Total_Energy_ev -3695.07569

PM7_Electronic_Energy_ev -25695.78247

PM7_Dipole_Debye 4.35119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 331.04

PM7_COSMO_Volue_cubic_ang 365.89

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 3.2185774772996445

OPENEYE_Name (3~{R})-8-fluoro-3-(2-phenylethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine

SMILES c1ccc(cc1)CCN2Cc3ccc4cc(cnc4c3OC2)F

Canonical_SMILES Fc1cnc2c(c1)ccc1c2OCN(C1)CCc1ccccc1

InChI 1/C19H17FN2O/c20-17-10-15-6-7-16-12-22(9-8-14-4-2-1-3-5-14)13-23-19(16)18(15)21-11-17/h1-7,10-11H,8-9,12-13H2

InChI_3D 1S/C19H17FN2O/c20-17-10-15-6-7-16-12-22(9-8-14-4-2-1-3-5-14)13-23-19(16)18(15)21-11-17/h1-7,10-11H,8-9,12-13H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,18,19,8,9,16,17,12,10,11,15,13,14,23,20,21,22/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4d8;s5;d6s7;s10;d11s13;s8d9;s11;;s12;s18;s9d13;s16s17s19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;/rC:10.0518,-.0461,0;9.5511,-.9117,0;9.5575,.8233,0;2.0203,1.7335,0;3.0288,1.7326,0;8.5459,-.908,0;8.5523,.827,0;.5098,.866,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;8.0414,-.0386,0;2.0078,-.0133,0;3.0202,-.024,0;;4.5383,.8534,0;4.5328,-.9029,0;7.0414,-.0349,0;6.0414,-.0312,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;-1,.007,0;10.5518,-.0479,0;9.8001,-1.3453,0;9.8097,1.255,0;1.7717,2.1673,0;3.2806,2.1646,0;8.2955,-1.3408,0;8.3052,1.2617,0;.2628,1.3007,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.0395,-.5349,0;7.0432,.4651,0;6.0395,-.5312,0;6.0432,.4688,0;

Duplicates CHEMBL5194280_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p0.sdf

Formula	C₁₉H₁₇FN₂O
MW	308.36
InChIKey	FVFBTVDFDVTRFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.7064
PSA	25.36
MR	91.957
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.49562
PM7_Total_Energy_ev	-3695.07569
PM7_Electronic_Energy_ev	-25695.78247
PM7_Dipole_Debye	4.35119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	331.04
PM7_COSMO_Volue_cubic_ang	365.89
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	3.2185774772996445
OPENEYE_Name	(3~{R})-8-fluoro-3-(2-phenylethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
SMILES	c1ccc(cc1)CCN2Cc3ccc4cc(cnc4c3OC2)F
Canonical_SMILES	Fc1cnc2c(c1)ccc1c2OCN(C1)CCc1ccccc1
InChI	1/C19H17FN2O/c20-17-10-15-6-7-16-12-22(9-8-14-4-2-1-3-5-14)13-23-19(16)18(15)21-11-17/h1-7,10-11H,8-9,12-13H2
InChI_3D	1S/C19H17FN2O/c20-17-10-15-6-7-16-12-22(9-8-14-4-2-1-3-5-14)13-23-19(16)18(15)21-11-17/h1-7,10-11H,8-9,12-13H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,18,19,8,9,16,17,12,10,11,15,13,14,23,20,21,22/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4d8;s5;d6s7;s10;d11s13;s8d9;s11;;s12;s18;s9d13;s16s17s19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;/rC:10.0518,-.0461,0;9.5511,-.9117,0;9.5575,.8233,0;2.0203,1.7335,0;3.0288,1.7326,0;8.5459,-.908,0;8.5523,.827,0;.5098,.866,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;8.0414,-.0386,0;2.0078,-.0133,0;3.0202,-.024,0;;4.5383,.8534,0;4.5328,-.9029,0;7.0414,-.0349,0;6.0414,-.0312,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;-1,.007,0;10.5518,-.0479,0;9.8001,-1.3453,0;9.8097,1.255,0;1.7717,2.1673,0;3.2806,2.1646,0;8.2955,-1.3408,0;8.3052,1.2617,0;.2628,1.3007,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.0395,-.5349,0;7.0432,.4651,0;6.0395,-.5312,0;6.0432,.4688,0;
Duplicates	CHEMBL5194280_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p0.sdf