CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192637_p7 (2535046)

Formula C₂₇H₃₁FN₃O₂

MW 448.56

InChIKey NMLHDTHHBGXPOE-USTPMFHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.6427

PSA 62.64

MR 134.789

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.13902

PM7_Total_Energy_ev -5344.43765

PM7_Electronic_Energy_ev -53161.8564

PM7_Dipole_Debye 9.10798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.562

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 397.98

PM7_COSMO_Volue_cubic_ang 565.1

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 11.562

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -7.745

PM7_Electronigativity_ev 7.745

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 7.857613963845952

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

SMILES c1ccc2c(c1)cccc2C(C)[NH+]3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)C

Canonical_SMILES CC(=O)Nc1cc(CNC(=O)[C@@H]2CC[N@@H+](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)/p+1/fC27H31FN3O2/h29-31H/q+1

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)/p+1/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5.2174,4.1599,0;-4.5674,3.3925,0;-2.5645,6.4041,0;-4.8769,5.1007,0;-3.5769,3.566,0;-3.553,6.2235,0;-1.9155,5.6359,0;3.05,-3.6431,0;1.7214,-4.7591,0;3.3521,-5.3517,0;-3.8919,5.2827,0;-3.2429,4.5144,0;-2.255,4.6871,0;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;-.3627,3.9931,0;1.4227,-3.0477,0;-1.1275,3.3488,0;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;-5.7095,4.0715,0;-4.7376,2.9224,0;-2.3957,6.8748,0;-5.2002,5.4822,0;-3.2538,3.1845,0;-3.8762,6.605,0;-1.4235,5.7249,0;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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;1.806,-2.7267,0;1.0394,-3.3687,0;-1.5099,3.0266,0;4.85,-3.7612,0;.2882,-2.3674,0;.3221,2.3928,0;

Duplicates CHEMBL5192637_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p7.sdf

Formula	C₂₇H₃₁FN₃O₂
MW	448.56
InChIKey	NMLHDTHHBGXPOE-USTPMFHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.6427
PSA	62.64
MR	134.789
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.13902
PM7_Total_Energy_ev	-5344.43765
PM7_Electronic_Energy_ev	-53161.8564
PM7_Dipole_Debye	9.10798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.562
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	397.98
PM7_COSMO_Volue_cubic_ang	565.1
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	11.562
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-7.745
PM7_Electronigativity_ev	7.745
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	7.857613963845952
OPENEYE_Name	~{N}-[(3-acetamido-5-fluoro-phenyl)methyl]-1-[(1~{R})-1-(1-naphthyl)ethyl]piperidin-1-ium-4-carboxamide
SMILES	c1ccc2c(c1)cccc2C(C)[NH+]3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cc(CNC(=O)[C@@H]2CC[N@@H+](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)/p+1/fC27H31FN3O2/h29-31H/q+1
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)/p+1/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5.2174,4.1599,0;-4.5674,3.3925,0;-2.5645,6.4041,0;-4.8769,5.1007,0;-3.5769,3.566,0;-3.553,6.2235,0;-1.9155,5.6359,0;3.05,-3.6431,0;1.7214,-4.7591,0;3.3521,-5.3517,0;-3.8919,5.2827,0;-3.2429,4.5144,0;-2.255,4.6871,0;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;-.3627,3.9931,0;1.4227,-3.0477,0;-1.1275,3.3488,0;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;-5.7095,4.0715,0;-4.7376,2.9224,0;-2.3957,6.8748,0;-5.2002,5.4822,0;-3.2538,3.1845,0;-3.8762,6.605,0;-1.4235,5.7249,0;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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;1.806,-2.7267,0;1.0394,-3.3687,0;-1.5099,3.0266,0;4.85,-3.7612,0;.2882,-2.3674,0;.3221,2.3928,0;
Duplicates	CHEMBL5192637_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192637_p7.sdf