CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194280_p7 (2536884)

Formula C₁₉H₁₈FN₂O

MW 309.36

InChIKey FVFBTVDFDVTRFH-FBCFGTDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.9206

PSA 26.56

MR 92.9197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.08209

PM7_Total_Energy_ev -3702.03693

PM7_Electronic_Energy_ev -26115.04943

PM7_Dipole_Debye 5.20175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.238

PM7_LUMO_Energy_ev -4.398

PM7_COSMO_Area_square_ang 332.01

PM7_COSMO_Volue_cubic_ang 368.61

PM7_Electron_Affinity_ev 4.398

PM7_Ionization_Energy_ev 12.238

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -8.318

PM7_Electronigativity_ev 8.318

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 8.82514336734694

OPENEYE_Name (3~{R})-8-fluoro-3-(2-phenylethyl)-3,4-dihydro-2~{H}-pyrido[3,2-h][1,3]benzoxazin-3-ium

SMILES c1ccc(cc1)CC[NH+]2Cc3ccc4cc(cnc4c3OC2)F

Canonical_SMILES Fc1cnc2c(c1)ccc1c2OC[N@@H+](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/p+1/fC19H18FN2O/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHH/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;s21;/rC:9.469,3.6574,0;9.6416,2.6724,0;8.5317,4.0059,0;2.0203,1.7335,0;3.0288,1.7326,0;8.8689,2.0293,0;7.7591,3.3629,0;.5098,.866,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;7.9238,2.3714,0;2.0078,-.0133,0;3.0202,-.024,0;;4.5383,.8534,0;4.5328,-.9029,0;7.1551,1.7317,0;6.3865,1.092,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;-1,.007,0;9.8533,3.9772,0;10.111,2.5001,0;8.4476,4.4988,0;1.7717,2.1673,0;3.2806,2.1646,0;8.9552,1.5368,0;7.2904,3.5372,0;.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;7.475,1.3473,0;6.8353,2.116,0;6.7063,.7076,0;6.0667,1.4763,0;5.4233,-.3502,0;

Duplicates CHEMBL5194280_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p7.sdf

Formula	C₁₉H₁₈FN₂O
MW	309.36
InChIKey	FVFBTVDFDVTRFH-FBCFGTDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.9206
PSA	26.56
MR	92.9197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.08209
PM7_Total_Energy_ev	-3702.03693
PM7_Electronic_Energy_ev	-26115.04943
PM7_Dipole_Debye	5.20175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.238
PM7_LUMO_Energy_ev	-4.398
PM7_COSMO_Area_square_ang	332.01
PM7_COSMO_Volue_cubic_ang	368.61
PM7_Electron_Affinity_ev	4.398
PM7_Ionization_Energy_ev	12.238
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-8.318
PM7_Electronigativity_ev	8.318
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	8.82514336734694
OPENEYE_Name	(3~{R})-8-fluoro-3-(2-phenylethyl)-3,4-dihydro-2~{H}-pyrido[3,2-h][1,3]benzoxazin-3-ium
SMILES	c1ccc(cc1)CC[NH+]2Cc3ccc4cc(cnc4c3OC2)F
Canonical_SMILES	Fc1cnc2c(c1)ccc1c2OC[N@@H+](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/p+1/fC19H18FN2O/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHH/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;s21;/rC:9.469,3.6574,0;9.6416,2.6724,0;8.5317,4.0059,0;2.0203,1.7335,0;3.0288,1.7326,0;8.8689,2.0293,0;7.7591,3.3629,0;.5098,.866,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;7.9238,2.3714,0;2.0078,-.0133,0;3.0202,-.024,0;;4.5383,.8534,0;4.5328,-.9029,0;7.1551,1.7317,0;6.3865,1.092,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;-1,.007,0;9.8533,3.9772,0;10.111,2.5001,0;8.4476,4.4988,0;1.7717,2.1673,0;3.2806,2.1646,0;8.9552,1.5368,0;7.2904,3.5372,0;.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;7.475,1.3473,0;6.8353,2.116,0;6.7063,.7076,0;6.0667,1.4763,0;5.4233,-.3502,0;
Duplicates	CHEMBL5194280_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194280_p7.sdf