CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183978 (98719)

Formula C₂₆H₁₈FNO₂

MW 395.43

InChIKey RCEKSVIFQKKFLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 6.2011

PSA 31.23

MR 116.552

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.01464

PM7_Total_Energy_ev -4677.47701

PM7_Electronic_Energy_ev -37195.23361

PM7_Dipole_Debye 4.50703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 405.67

PM7_COSMO_Volue_cubic_ang 466.6

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.7512209509280448

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

SMILES c1ccc2c(c1)cccc2OC(=O)c3cn(c4c3cccc4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)Oc1cccc2c1cccc2

InChI 1/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2

InChI_3D 1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,12,13,10,11,14,15,26,16,21,17,24,18,19,20,22,23,25,30,27,28,29/E:(12,13)(14,15)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;;;s4;s5;d10;s11;;d6s9;d7s17;d8;d16s19;s10d11;d12s19;d13s18;s14d15;s20;s21;s16s22s26;d25;s23s25;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;/rC:7.2328,-3.0495,0;6.9195,-2.0938,0;;0,1.0058,0;3.9302,-4.1298,0;6.5631,-3.7928,0;5.9366,-1.8816,0;.868,-.4978,0;4.9139,-4.3346,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;3.6181,-3.1737,0;2.9511,4.9162,0;4.6012,4.3801,0;3.2858,.5023,0;5.5821,-3.5906,0;5.2701,-2.6345,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;4.2899,-2.4226,0;3.933,5.131,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.9809,-1.4715,0;4.242,6.0821,0;7.722,-3.1528,0;7.2542,-1.7223,0;-.4327,-.2506,0;-.4337,1.2545,0;3.5966,-4.5023,0;6.719,-4.2679,0;5.7808,-1.4065,0;.8677,-.9978,0;5.0698,-4.8097,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;3.1288,-3.0709,0;2.6154,5.2868,0;5.0906,4.4826,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates ChEBI183978

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183978.sdf

Formula	C₂₆H₁₈FNO₂
MW	395.43
InChIKey	RCEKSVIFQKKFLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	6.2011
PSA	31.23
MR	116.552
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.01464
PM7_Total_Energy_ev	-4677.47701
PM7_Electronic_Energy_ev	-37195.23361
PM7_Dipole_Debye	4.50703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	405.67
PM7_COSMO_Volue_cubic_ang	466.6
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.7512209509280448
OPENEYE_Name	1-naphthyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILES	c1ccc2c(c1)cccc2OC(=O)c3cn(c4c3cccc4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)Oc1cccc2c1cccc2
InChI	1/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2
InChI_3D	1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,12,13,10,11,14,15,26,16,21,17,24,18,19,20,22,23,25,30,27,28,29/E:(12,13)(14,15)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;;;s4;s5;d10;s11;;d6s9;d7s17;d8;d16s19;s10d11;d12s19;d13s18;s14d15;s20;s21;s16s22s26;d25;s23s25;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;/rC:7.2328,-3.0495,0;6.9195,-2.0938,0;;0,1.0058,0;3.9302,-4.1298,0;6.5631,-3.7928,0;5.9366,-1.8816,0;.868,-.4978,0;4.9139,-4.3346,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;3.6181,-3.1737,0;2.9511,4.9162,0;4.6012,4.3801,0;3.2858,.5023,0;5.5821,-3.5906,0;5.2701,-2.6345,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;4.2899,-2.4226,0;3.933,5.131,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.9809,-1.4715,0;4.242,6.0821,0;7.722,-3.1528,0;7.2542,-1.7223,0;-.4327,-.2506,0;-.4337,1.2545,0;3.5966,-4.5023,0;6.719,-4.2679,0;5.7808,-1.4065,0;.8677,-.9978,0;5.0698,-4.8097,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;3.1288,-3.0709,0;2.6154,5.2868,0;5.0906,4.4826,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	ChEBI183978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183978.sdf