CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187162_p7 (2529060)

Formula C₂₉H₃₇FN₄O₂

MW 492.64

InChIKey MQDVXCWTNYLOEE-OYUHXSEINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.7673

PSA 67.08

MR 148.557

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.04212

PM7_Total_Energy_ev -5848.37157

PM7_Electronic_Energy_ev -60017.13151

PM7_Dipole_Debye 11.8782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.028

PM7_LUMO_Energy_ev -6.22

PM7_COSMO_Area_square_ang 462.48

PM7_COSMO_Volue_cubic_ang 640.55

PM7_Electron_Affinity_ev 6.22

PM7_Ionization_Energy_ev 14.028

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -10.124

PM7_Electronigativity_ev 10.124

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 13.126969262295082

OPENEYE_Name [2-[3-fluoro-5-[[[1-[(1~{R})-1-(1-naphthyl)ethyl]piperidin-1-ium-4-carbonyl]amino]methyl]anilino]-2-oxo-ethyl]-dimethyl-ammonium

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

Canonical_SMILES Fc1cc(CNC(=O)[C@@H]2CC[N@@H+](CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)NC(=O)C[NH+](C)C

InChI 1/C29H35FN4O2/c1-20(26-10-6-8-22-7-4-5-9-27(22)26)34-13-11-23(12-14-34)29(36)31-18-21-15-24(30)17-25(16-21)32-28(35)19-33(2)3/h4-10,15-17,20,23H,11-14,18-19H2,1-3H3,(H,31,36)(H,32,35)/p+2/fC29H37FN4O2/h31-34H/q+2

InChI_3D 1S/C29H35FN4O2/c1-20(26-10-6-8-22-7-4-5-9-27(22)26)34-13-11-23(12-14-34)29(36)31-18-21-15-24(30)17-25(16-21)32-28(35)19-33(2)3/h4-10,15-17,20,23H,11-14,18-19H2,1-3H3,(H,31,36)(H,32,35)/p+2/t20-/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,6,5,7,19,20,21,22,9,8,10,27,28,29,14,11,23,16,15,13,12,18,17,36,32,31,33,30,35,34/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;;;;;s19;s20;s17s19s20;;;;s14;s18;s13s24;s21s22s29;s15s18;s17s27;s25s26s28;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;s26;s27;s27;s28;s28;s29;s31;s32;s30;s33;/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;5.0201,-3.2911,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;7.1646,-3.9244,0;7.9735,-2.7644,0;1.4227,-3.0477,0;6.0045,-3.1155,0;-1.1275,3.3488,0;0,2.0104,0;4.6799,-4.2314,0;.7807,-2.281,0;6.989,-2.94,0;2.1086,-1.169,0;4.3758,-2.5263,0;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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;6.6723,-4.0122,0;7.6568,-3.8367,0;7.2523,-4.4167,0;8.0613,-3.2566,0;7.8857,-2.2722,0;8.4657,-2.6766,0;1.806,-2.7267,0;1.0394,-3.3687,0;6.0923,-3.6078,0;5.9168,-2.6233,0;-1.5099,3.0266,0;5.002,-4.6138,0;.2882,-2.3674,0;.3221,2.3928,0;6.9012,-2.4477,0;

Duplicates CHEMBL5187162_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187162_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187162_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187162_p7.sdf

Formula	C₂₉H₃₇FN₄O₂
MW	492.64
InChIKey	MQDVXCWTNYLOEE-OYUHXSEINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.7673
PSA	67.08
MR	148.557
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.04212
PM7_Total_Energy_ev	-5848.37157
PM7_Electronic_Energy_ev	-60017.13151
PM7_Dipole_Debye	11.8782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.028
PM7_LUMO_Energy_ev	-6.22
PM7_COSMO_Area_square_ang	462.48
PM7_COSMO_Volue_cubic_ang	640.55
PM7_Electron_Affinity_ev	6.22
PM7_Ionization_Energy_ev	14.028
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-10.124
PM7_Electronigativity_ev	10.124
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	13.126969262295082
OPENEYE_Name	[2-[3-fluoro-5-[[[1-[(1~{R})-1-(1-naphthyl)ethyl]piperidin-1-ium-4-carbonyl]amino]methyl]anilino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)cccc2C(C)[NH+]3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)C[NH+](C)C
Canonical_SMILES	Fc1cc(CNC(=O)[C@@H]2CC[N@@H+](CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)NC(=O)C[NH+](C)C
InChI	1/C29H35FN4O2/c1-20(26-10-6-8-22-7-4-5-9-27(22)26)34-13-11-23(12-14-34)29(36)31-18-21-15-24(30)17-25(16-21)32-28(35)19-33(2)3/h4-10,15-17,20,23H,11-14,18-19H2,1-3H3,(H,31,36)(H,32,35)/p+2/fC29H37FN4O2/h31-34H/q+2
InChI_3D	1S/C29H35FN4O2/c1-20(26-10-6-8-22-7-4-5-9-27(22)26)34-13-11-23(12-14-34)29(36)31-18-21-15-24(30)17-25(16-21)32-28(35)19-33(2)3/h4-10,15-17,20,23H,11-14,18-19H2,1-3H3,(H,31,36)(H,32,35)/p+2/t20-/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,6,5,7,19,20,21,22,9,8,10,27,28,29,14,11,23,16,15,13,12,18,17,36,32,31,33,30,35,34/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;;;;;s19;s20;s17s19s20;;;;s14;s18;s13s24;s21s22s29;s15s18;s17s27;s25s26s28;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;s26;s27;s27;s28;s28;s29;s31;s32;s30;s33;/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;5.0201,-3.2911,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;7.1646,-3.9244,0;7.9735,-2.7644,0;1.4227,-3.0477,0;6.0045,-3.1155,0;-1.1275,3.3488,0;0,2.0104,0;4.6799,-4.2314,0;.7807,-2.281,0;6.989,-2.94,0;2.1086,-1.169,0;4.3758,-2.5263,0;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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;6.6723,-4.0122,0;7.6568,-3.8367,0;7.2523,-4.4167,0;8.0613,-3.2566,0;7.8857,-2.2722,0;8.4657,-2.6766,0;1.806,-2.7267,0;1.0394,-3.3687,0;6.0923,-3.6078,0;5.9168,-2.6233,0;-1.5099,3.0266,0;5.002,-4.6138,0;.2882,-2.3674,0;.3221,2.3928,0;6.9012,-2.4477,0;
Duplicates	CHEMBL5187162_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187162_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187162_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187162_p7.sdf