CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198592 (2541517)

Formula C₂₅H₁₉F₃N₂O

MW 420.44

InChIKey AAZUPSFRSHFTGV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 6.8025

PSA 41.99

MR 114.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.04083

PM7_Total_Energy_ev -5392.09731

PM7_Electronic_Energy_ev -40141.12051

PM7_Dipole_Debye 3.38122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 427.03

PM7_COSMO_Volue_cubic_ang 484.51

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.28135049706857

OPENEYE_Name ~{N}-[(1~{S})-1-(2-pyridyl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

SMILES c1ccnc(c1)C(C)NC(=O)c2ccc3c(c2)cccc3c4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C(c1ccc2c(c1)cccc2c1ccc(cc1)C(F)(F)F)N[C@H](c1ccccn1)C

InChI 1/C25H19F3N2O/c1-16(23-7-2-3-14-29-23)30-24(31)19-10-13-22-18(15-19)5-4-6-21(22)17-8-11-20(12-9-17)25(26,27)28/h2-16H,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H19F3N2O/c1-16(23-7-2-3-14-29-23)30-24(31)19-10-13-22-18(15-19)5-4-6-21(22)17-8-11-20(12-9-17)25(26,27)28/h2-16H,1H3,(H,30,31)/t16-/m0/s1

AuxInfo 1/1/N:23,1,3,2,4,6,12,7,8,9,10,11,5,14,13,24,17,15,19,20,18,16,21,22,25,29,30,31,26,27,28/E:(8,9)(11,12)(26,27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;;;d5;d7;s8;s1;;s3;s4s13;s5d15;s7d8;d6s16s17;s9d13;s10d11;d12;s19;;s21s23;s20;d14s21;s22s24;d22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s27;/rC:;-1.7597,6.3464,0;-.8675,.4975,0;-1.2643,5.4713,0;1.2475,6.3395,0;-1.2545,7.216,0;1.6246,8.7187,0;.1241,9.5897,0;1.749,5.4686,0;2.1292,9.588,0;.6287,10.4591,0;.8675,.4975,0;.235,4.6016,0;-.8675,1.5027,0;-.2588,5.4745,0;.2475,6.3434,0;.6246,8.724,0;-.254,7.2105,0;1.2427,4.5997,0;1.6339,10.4626,0;.8675,1.5027,0;1.7401,3.7322,0;2.6025,2.4976,0;1.735,2.0001,0;2.1359,11.3275,0;0,2.0104,0;1.2376,2.8676,0;2.7401,3.7292,0;3.0008,10.8254,0;1.2711,11.8295,0;2.6379,12.1923,0;0,-.5,0;-2.2597,6.3492,0;-1.3001,.2469,0;-1.5155,5.039,0;1.4987,6.7718,0;-1.5027,7.65,0;1.8729,8.2847,0;-.3759,9.5902,0;2.249,5.4674,0;2.6292,9.5854,0;.3785,10.8919,0;1.3001,.2469,0;-.0173,4.17,0;-1.3012,1.7514,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;.7376,2.8691,0;

Duplicates CHEMBL5198592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198592.sdf

Formula	C₂₅H₁₉F₃N₂O
MW	420.44
InChIKey	AAZUPSFRSHFTGV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	6.8025
PSA	41.99
MR	114.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.04083
PM7_Total_Energy_ev	-5392.09731
PM7_Electronic_Energy_ev	-40141.12051
PM7_Dipole_Debye	3.38122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	427.03
PM7_COSMO_Volue_cubic_ang	484.51
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.28135049706857
OPENEYE_Name	~{N}-[(1~{S})-1-(2-pyridyl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
SMILES	c1ccnc(c1)C(C)NC(=O)c2ccc3c(c2)cccc3c4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2c1ccc(cc1)C(F)(F)F)N[C@H](c1ccccn1)C
InChI	1/C25H19F3N2O/c1-16(23-7-2-3-14-29-23)30-24(31)19-10-13-22-18(15-19)5-4-6-21(22)17-8-11-20(12-9-17)25(26,27)28/h2-16H,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H19F3N2O/c1-16(23-7-2-3-14-29-23)30-24(31)19-10-13-22-18(15-19)5-4-6-21(22)17-8-11-20(12-9-17)25(26,27)28/h2-16H,1H3,(H,30,31)/t16-/m0/s1
AuxInfo	1/1/N:23,1,3,2,4,6,12,7,8,9,10,11,5,14,13,24,17,15,19,20,18,16,21,22,25,29,30,31,26,27,28/E:(8,9)(11,12)(26,27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;;;d5;d7;s8;s1;;s3;s4s13;s5d15;s7d8;d6s16s17;s9d13;s10d11;d12;s19;;s21s23;s20;d14s21;s22s24;d22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s27;/rC:;-1.7597,6.3464,0;-.8675,.4975,0;-1.2643,5.4713,0;1.2475,6.3395,0;-1.2545,7.216,0;1.6246,8.7187,0;.1241,9.5897,0;1.749,5.4686,0;2.1292,9.588,0;.6287,10.4591,0;.8675,.4975,0;.235,4.6016,0;-.8675,1.5027,0;-.2588,5.4745,0;.2475,6.3434,0;.6246,8.724,0;-.254,7.2105,0;1.2427,4.5997,0;1.6339,10.4626,0;.8675,1.5027,0;1.7401,3.7322,0;2.6025,2.4976,0;1.735,2.0001,0;2.1359,11.3275,0;0,2.0104,0;1.2376,2.8676,0;2.7401,3.7292,0;3.0008,10.8254,0;1.2711,11.8295,0;2.6379,12.1923,0;0,-.5,0;-2.2597,6.3492,0;-1.3001,.2469,0;-1.5155,5.039,0;1.4987,6.7718,0;-1.5027,7.65,0;1.8729,8.2847,0;-.3759,9.5902,0;2.249,5.4674,0;2.6292,9.5854,0;.3785,10.8919,0;1.3001,.2469,0;-.0173,4.17,0;-1.3012,1.7514,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;.7376,2.8691,0;
Duplicates	CHEMBL5198592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198592.sdf