CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198770_p0 (2541701)

Formula C₂₆H₂₈FN₃O₂

MW 433.53

InChIKey XRRLLIQZQWJAIY-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.3137

PSA 61.44

MR 125.187

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.4232

PM7_Total_Energy_ev -5185.72805

PM7_Electronic_Energy_ev -46286.15497

PM7_Dipole_Debye 8.00524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 441.9

PM7_COSMO_Volue_cubic_ang 534.6

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.178065696302124

OPENEYE_Name ~{N}-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]-2-fluoro-benzamide

SMILES c1ccc(c(c1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3CN(CC)CC)F

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1F)CC

InChI 1/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:21,22,25,26,2,3,1,4,5,8,9,7,10,6,11,12,23,24,13,15,16,17,14,18,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s5;s4;;s7d12;d6;d8;d9s15;d10s12;d11s14;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;3.5144,10.0027,0;2.6535,10.5116,0;-.8675,.4975,0;4.3494,3.4976,0;.8675,.4975,0;4.3495,4.4976,0;3.5099,9.0027,0;1.7793,10.0154,0;3.4774,2.9976,0;-.8675,1.5027,0;2.6143,4.5027,0;3.4863,5.0027,0;.8675,1.5027,0;2.6357,8.5065,0;1.766,9.0103,0;2.6054,3.4976,0;0,2.0104,0;3.4908,6.0027,0;1.735,2.0001,0;.0119,6.0231,0;-1.698,9.0358,0;2.6313,7.5065,0;.8963,8.5167,0;.0193,7.0231,0;-.8357,8.5294,0;1.7379,3.0001,0;2.6269,6.5065,0;.0266,8.0231,0;4.359,6.4989,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;3.9492,10.2495,0;2.6579,11.0116,0;-1.3001,.2469,0;4.782,3.247,0;1.3001,.2469,0;4.7832,4.7464,0;3.9415,8.7501,0;1.3489,10.2698,0;3.4774,2.4976,0;-1.3012,1.7514,0;2.1828,4.7552,0;.5119,6.0195,0;-.4881,6.0268,0;.0082,5.5232,0;-1.9512,8.6046,0;-1.4448,9.467,0;-2.1292,9.289,0;2.1313,7.5087,0;3.1313,7.5043,0;.6495,8.9515,0;1.1431,8.0819,0;-.4807,7.0268,0;.5193,7.0194,0;-.5825,8.9606,0;-1.0889,8.0983,0;1.3057,3.2514,0;2.1928,6.2584,0;

Duplicates CHEMBL5198770_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p0.sdf

Formula	C₂₆H₂₈FN₃O₂
MW	433.53
InChIKey	XRRLLIQZQWJAIY-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.3137
PSA	61.44
MR	125.187
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.4232
PM7_Total_Energy_ev	-5185.72805
PM7_Electronic_Energy_ev	-46286.15497
PM7_Dipole_Debye	8.00524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	441.9
PM7_COSMO_Volue_cubic_ang	534.6
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.178065696302124
OPENEYE_Name	~{N}-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]-2-fluoro-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3CN(CC)CC)F
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1F)CC
InChI	1/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:21,22,25,26,2,3,1,4,5,8,9,7,10,6,11,12,23,24,13,15,16,17,14,18,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s5;s4;;s7d12;d6;d8;d9s15;d10s12;d11s14;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;3.5144,10.0027,0;2.6535,10.5116,0;-.8675,.4975,0;4.3494,3.4976,0;.8675,.4975,0;4.3495,4.4976,0;3.5099,9.0027,0;1.7793,10.0154,0;3.4774,2.9976,0;-.8675,1.5027,0;2.6143,4.5027,0;3.4863,5.0027,0;.8675,1.5027,0;2.6357,8.5065,0;1.766,9.0103,0;2.6054,3.4976,0;0,2.0104,0;3.4908,6.0027,0;1.735,2.0001,0;.0119,6.0231,0;-1.698,9.0358,0;2.6313,7.5065,0;.8963,8.5167,0;.0193,7.0231,0;-.8357,8.5294,0;1.7379,3.0001,0;2.6269,6.5065,0;.0266,8.0231,0;4.359,6.4989,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;3.9492,10.2495,0;2.6579,11.0116,0;-1.3001,.2469,0;4.782,3.247,0;1.3001,.2469,0;4.7832,4.7464,0;3.9415,8.7501,0;1.3489,10.2698,0;3.4774,2.4976,0;-1.3012,1.7514,0;2.1828,4.7552,0;.5119,6.0195,0;-.4881,6.0268,0;.0082,5.5232,0;-1.9512,8.6046,0;-1.4448,9.467,0;-2.1292,9.289,0;2.1313,7.5087,0;3.1313,7.5043,0;.6495,8.9515,0;1.1431,8.0819,0;-.4807,7.0268,0;.5193,7.0194,0;-.5825,8.9606,0;-1.0889,8.0983,0;1.3057,3.2514,0;2.1928,6.2584,0;
Duplicates	CHEMBL5198770_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p0.sdf