CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183979 (98720)

Formula C₂₅H₁₇FN₂O₂

MW 396.42

InChIKey ROHVURVXAOMRJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.5961

PSA 44.12

MR 114.347

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.1758

PM7_Total_Energy_ev -4727.01202

PM7_Electronic_Energy_ev -37502.15643

PM7_Dipole_Debye 3.31239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 400.45

PM7_COSMO_Volue_cubic_ang 460.99

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 3.1069199578725644

OPENEYE_Name 8-quinolyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)F)C(=O)Oc4cccc5c4nccc5

Canonical_SMILES Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)Oc1cccc2c1nccc2

InChI 1/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2

InChI_3D 1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,10,11,8,9,12,13,14,25,15,19,16,23,17,18,21,22,20,24,30,26,27,28,29/E:(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;s2;s3;d8;s9;s4;;s6s7;d5;d15s17;s8d9;d16;d10s17;d11s20;s12d13;s18;s19;d14s20;s15s21s25;d24;s22s24;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;/rC:-2.4608,5.148,0;-2.15,6.1046,0;;3.4805,-.0073,0;-1.789,4.4064,0;.8707,-.4993,0;2.6039,-.5053,0;1.2741,8.0986,0;2.6778,7.0789,0;-1.1675,6.3196,0;0,1.0089,0;1.8649,8.9119,0;3.2686,7.8922,0;3.4848,1.0014,0;.8195,4.6105,0;1.7371,0,0;-.8101,4.6105,0;.0047,4.0185,0;1.6836,7.1863,0;1.7414,1.0089,0;-.4989,5.5682,0;.8707,1.5185,0;2.8652,8.8128,0;.0047,3.0185,0;1.0958,6.3772,0;2.6125,1.5125,0;.5081,5.5682,0;-.8614,2.5185,0;.8707,2.5185,0;3.4529,9.6219,0;-2.9497,5.0433,0;-2.4857,6.4752,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.9438,3.9309,0;.8712,-.9993,0;2.6011,-1.0053,0;.7768,8.1502,0;2.8806,6.6219,0;-1.013,6.7951,0;-.4338,1.2576,0;1.6602,9.3681,0;3.7657,7.8385,0;3.9191,1.2491,0;1.295,4.4561,0;1.5004,6.0834,0;.6913,6.6711,0;

Duplicates ChEBI183979

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183979.sdf

Formula	C₂₅H₁₇FN₂O₂
MW	396.42
InChIKey	ROHVURVXAOMRJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.5961
PSA	44.12
MR	114.347
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.1758
PM7_Total_Energy_ev	-4727.01202
PM7_Electronic_Energy_ev	-37502.15643
PM7_Dipole_Debye	3.31239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	400.45
PM7_COSMO_Volue_cubic_ang	460.99
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	3.1069199578725644
OPENEYE_Name	8-quinolyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)F)C(=O)Oc4cccc5c4nccc5
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)Oc1cccc2c1nccc2
InChI	1/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2
InChI_3D	1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,10,11,8,9,12,13,14,25,15,19,16,23,17,18,21,22,20,24,30,26,27,28,29/E:(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;s2;s3;d8;s9;s4;;s6s7;d5;d15s17;s8d9;d16;d10s17;d11s20;s12d13;s18;s19;d14s20;s15s21s25;d24;s22s24;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;/rC:-2.4608,5.148,0;-2.15,6.1046,0;;3.4805,-.0073,0;-1.789,4.4064,0;.8707,-.4993,0;2.6039,-.5053,0;1.2741,8.0986,0;2.6778,7.0789,0;-1.1675,6.3196,0;0,1.0089,0;1.8649,8.9119,0;3.2686,7.8922,0;3.4848,1.0014,0;.8195,4.6105,0;1.7371,0,0;-.8101,4.6105,0;.0047,4.0185,0;1.6836,7.1863,0;1.7414,1.0089,0;-.4989,5.5682,0;.8707,1.5185,0;2.8652,8.8128,0;.0047,3.0185,0;1.0958,6.3772,0;2.6125,1.5125,0;.5081,5.5682,0;-.8614,2.5185,0;.8707,2.5185,0;3.4529,9.6219,0;-2.9497,5.0433,0;-2.4857,6.4752,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.9438,3.9309,0;.8712,-.9993,0;2.6011,-1.0053,0;.7768,8.1502,0;2.8806,6.6219,0;-1.013,6.7951,0;-.4338,1.2576,0;1.6602,9.3681,0;3.7657,7.8385,0;3.9191,1.2491,0;1.295,4.4561,0;1.5004,6.0834,0;.6913,6.6711,0;
Duplicates	ChEBI183979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183979.sdf