CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192637_p0 (2535045)

Formula C₂₇H₃₀FN₃O₂

MW 447.55

InChIKey NMLHDTHHBGXPOE-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.55

logP 5.4285

PSA 61.44

MR 133.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.19729

PM7_Total_Energy_ev -5336.53795

PM7_Electronic_Energy_ev -52703.27884

PM7_Dipole_Debye 3.78579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 396.41

PM7_COSMO_Volue_cubic_ang 565.31

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.8646942062873473

OPENEYE_Name ~{N}-[(3-acetamido-5-fluoro-phenyl)methyl]-1-[(1~{R})-1-(1-naphthyl)ethyl]piperidine-4-carboxamide

SMILES c1ccc2c(c1)cccc2C(C)N3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)C

Canonical_SMILES CC(=O)Nc1cc(CNC(=O)[C@@H]2CCN(CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)F

InChI 1/C27H30FN3O2/c1-18(25-9-5-7-21-6-3-4-8-26(21)25)31-12-10-22(11-13-31)27(33)29-17-20-14-23(28)16-24(15-20)30-19(2)32/h3-9,14-16,18,22H,10-13,17H2,1-2H3,(H,29,33)(H,30,32)/f/h29-30H

InChI_3D 1S/C27H30FN3O2/c1-18(25-9-5-7-21-6-3-4-8-26(21)25)31-12-10-22(11-13-31)27(33)29-17-20-14-23(28)16-24(15-20)30-19(2)32/h3-9,14-16,18,22H,10-13,17H2,1-2H3,(H,29,33)(H,30,32)/t18-/m1/s1

AuxInfo 1/1/N:25,24,1,2,3,4,6,5,7,19,20,21,22,9,8,10,26,27,18,14,11,23,16,15,13,12,17,33,30,29,28,32,31/E:(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;;;;;s19;s20;s17s19s20;s18;;s14;s13s25;s21s22s27;s15s18;s17s26;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s30;/rC:2.6052,7.0158,0;2.6025,6.0101,0;-.8696,7.0229,0;1.7387,7.516,0;1.7333,5.5047,0;.0028,7.5217,0;-.8709,6.0172,0;3.05,-3.6431,0;1.7214,-4.7591,0;3.3521,-5.3517,0;.8681,7.0205,0;.8667,6.0148,0;0,5.5104,0;2.0647,-3.8144,0;3.6954,-4.407,0;2.3633,-5.5326,0;1.1236,-1.3417,0;5.3241,-4.9962,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.3086,-4.8207,0;-1,3.7604,0;1.4227,-3.0477,0;0,3.7604,0;0,2.0104,0;4.6799,-4.2314,0;.7807,-2.281,0;2.1086,-1.169,0;4.9839,-5.9366,0;2.0218,-6.4724,0;3.0386,7.2653,0;3.0356,5.7602,0;-1.3019,7.2741,0;1.7402,8.016,0;1.732,5.0047,0;.0042,8.0217,0;-1.3046,5.7683,0;3.2208,-3.1732,0;1.2288,-4.8447,0;3.6748,-5.7336,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.3964,-5.3129,0;6.2208,-4.3284,0;6.8008,-4.7329,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1.806,-2.7267,0;1.0394,-3.3687,0;.5,3.7604,0;4.85,-3.7612,0;.2882,-2.3674,0;

Duplicates CHEMBL5192637_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p0.sdf

Formula	C₂₇H₃₀FN₃O₂
MW	447.55
InChIKey	NMLHDTHHBGXPOE-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.55
logP	5.4285
PSA	61.44
MR	133.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.19729
PM7_Total_Energy_ev	-5336.53795
PM7_Electronic_Energy_ev	-52703.27884
PM7_Dipole_Debye	3.78579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	396.41
PM7_COSMO_Volue_cubic_ang	565.31
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.8646942062873473
OPENEYE_Name	~{N}-[(3-acetamido-5-fluoro-phenyl)methyl]-1-[(1~{R})-1-(1-naphthyl)ethyl]piperidine-4-carboxamide
SMILES	c1ccc2c(c1)cccc2C(C)N3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cc(CNC(=O)[C@@H]2CCN(CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)F
InChI	1/C27H30FN3O2/c1-18(25-9-5-7-21-6-3-4-8-26(21)25)31-12-10-22(11-13-31)27(33)29-17-20-14-23(28)16-24(15-20)30-19(2)32/h3-9,14-16,18,22H,10-13,17H2,1-2H3,(H,29,33)(H,30,32)/f/h29-30H
InChI_3D	1S/C27H30FN3O2/c1-18(25-9-5-7-21-6-3-4-8-26(21)25)31-12-10-22(11-13-31)27(33)29-17-20-14-23(28)16-24(15-20)30-19(2)32/h3-9,14-16,18,22H,10-13,17H2,1-2H3,(H,29,33)(H,30,32)/t18-/m1/s1
AuxInfo	1/1/N:25,24,1,2,3,4,6,5,7,19,20,21,22,9,8,10,26,27,18,14,11,23,16,15,13,12,17,33,30,29,28,32,31/E:(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;;;;;s19;s20;s17s19s20;s18;;s14;s13s25;s21s22s27;s15s18;s17s26;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s30;/rC:2.6052,7.0158,0;2.6025,6.0101,0;-.8696,7.0229,0;1.7387,7.516,0;1.7333,5.5047,0;.0028,7.5217,0;-.8709,6.0172,0;3.05,-3.6431,0;1.7214,-4.7591,0;3.3521,-5.3517,0;.8681,7.0205,0;.8667,6.0148,0;0,5.5104,0;2.0647,-3.8144,0;3.6954,-4.407,0;2.3633,-5.5326,0;1.1236,-1.3417,0;5.3241,-4.9962,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.3086,-4.8207,0;-1,3.7604,0;1.4227,-3.0477,0;0,3.7604,0;0,2.0104,0;4.6799,-4.2314,0;.7807,-2.281,0;2.1086,-1.169,0;4.9839,-5.9366,0;2.0218,-6.4724,0;3.0386,7.2653,0;3.0356,5.7602,0;-1.3019,7.2741,0;1.7402,8.016,0;1.732,5.0047,0;.0042,8.0217,0;-1.3046,5.7683,0;3.2208,-3.1732,0;1.2288,-4.8447,0;3.6748,-5.7336,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.3964,-5.3129,0;6.2208,-4.3284,0;6.8008,-4.7329,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1.806,-2.7267,0;1.0394,-3.3687,0;.5,3.7604,0;4.85,-3.7612,0;.2882,-2.3674,0;
Duplicates	CHEMBL5192637_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p0.sdf