CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191209_p0 (2533504)

Formula C₃₁H₃₈FN₅O₂

MW 531.67

InChIKey ZGUISYSWQQIAHK-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 5.1252

PSA 67.92

MR 164.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.92643

PM7_Total_Energy_ev -6307.83158

PM7_Electronic_Energy_ev -67188.27173

PM7_Dipole_Debye 3.56223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 498.84

PM7_COSMO_Volue_cubic_ang 667.96

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.4726486598596042

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

SMILES c1ccc2c(c1)cccc2C(C)N3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)C(=O)Nc1cc(CNC(=O)[C@@H]2CCN(CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)F

InChI 1/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/f/h33-34H

InChI_3D 1S/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1

AuxInfo 1/1/N:28,29,1,2,3,4,6,5,7,19,20,21,22,25,26,23,24,9,8,10,30,31,14,11,27,16,15,13,12,17,18,39,36,35,33,34,32,37,38/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;;;;;s19;s20;;;s23;s24;s17s19s20;;;s14;s13s28;s18s23s24;s25s26s29;s21s22s31;s15s18;s17s30;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s35;s36;/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;6.9508,-5.5872,0;6.6462,-3.8794,0;7.9402,-5.4108,0;7.6357,-3.7029,0;;-1,3.7604,0;9.2721,-4.2922,0;1.4227,-3.0477,0;0,3.7604,0;6.3086,-4.8207,0;8.2876,-4.4678,0;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;6.5178,-5.8373,0;7.1222,-6.0569,0;6.6448,-3.3794,0;6.1535,-3.7944,0;7.9402,-5.9108,0;8.4325,-5.4986,0;8.0673,-3.4504,0;7.4629,-3.2338,0;-.321,-.3833,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;9.3598,-4.7845,0;9.7643,-4.2044,0;9.1843,-3.8,0;1.806,-2.7267,0;1.0394,-3.3687,0;.5,3.7604,0;4.85,-3.7612,0;.2882,-2.3674,0;

Duplicates CHEMBL5191209_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p0.sdf

Formula	C₃₁H₃₈FN₅O₂
MW	531.67
InChIKey	ZGUISYSWQQIAHK-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	5.1252
PSA	67.92
MR	164.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.92643
PM7_Total_Energy_ev	-6307.83158
PM7_Electronic_Energy_ev	-67188.27173
PM7_Dipole_Debye	3.56223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	498.84
PM7_COSMO_Volue_cubic_ang	667.96
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.4726486598596042
OPENEYE_Name	~{N}-[3-fluoro-5-[[[1-[(1~{R})-1-(1-naphthyl)ethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methyl-piperazine-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(C)N3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)C(=O)Nc1cc(CNC(=O)[C@@H]2CCN(CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)F
InChI	1/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/f/h33-34H
InChI_3D	1S/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1
AuxInfo	1/1/N:28,29,1,2,3,4,6,5,7,19,20,21,22,25,26,23,24,9,8,10,30,31,14,11,27,16,15,13,12,17,18,39,36,35,33,34,32,37,38/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;;;;;s19;s20;;;s23;s24;s17s19s20;;;s14;s13s28;s18s23s24;s25s26s29;s21s22s31;s15s18;s17s30;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s35;s36;/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;6.9508,-5.5872,0;6.6462,-3.8794,0;7.9402,-5.4108,0;7.6357,-3.7029,0;;-1,3.7604,0;9.2721,-4.2922,0;1.4227,-3.0477,0;0,3.7604,0;6.3086,-4.8207,0;8.2876,-4.4678,0;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;6.5178,-5.8373,0;7.1222,-6.0569,0;6.6448,-3.3794,0;6.1535,-3.7944,0;7.9402,-5.9108,0;8.4325,-5.4986,0;8.0673,-3.4504,0;7.4629,-3.2338,0;-.321,-.3833,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;9.3598,-4.7845,0;9.7643,-4.2044,0;9.1843,-3.8,0;1.806,-2.7267,0;1.0394,-3.3687,0;.5,3.7604,0;4.85,-3.7612,0;.2882,-2.3674,0;
Duplicates	CHEMBL5191209_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p0.sdf