CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191209_p7 (2533505)

Formula C₃₁H₄₀FN₅O₂

MW 533.69

InChIKey ZGUISYSWQQIAHK-POCJEJNBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 5.5536

PSA 70.32

MR 166.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.78571

PM7_Total_Energy_ev -6321.11311

PM7_Electronic_Energy_ev -67278.70999

PM7_Dipole_Debye 16.56034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.071

PM7_LUMO_Energy_ev -5.775

PM7_COSMO_Area_square_ang 512.06

PM7_COSMO_Volue_cubic_ang 679.5

PM7_Electron_Affinity_ev 5.775

PM7_Ionization_Energy_ev 13.071

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -9.423

PM7_Electronigativity_ev 9.423

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 12.170083470394736

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

SMILES c1ccc2c(c1)cccc2C(C)[NH+]3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)N5CC[NH+](CC5)C

Canonical_SMILES Fc1cc(CNC(=O)[C@@H]2CC[N@@H+](CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)NC(=O)N1CC[N@H+](CC1)C

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)/p+2/fC31H40FN5O2/h33-36H/q+2

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)/p+2/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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/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;6.3421,-2.1742,0;6.6467,-3.8821,0;7.3316,-1.9978,0;7.6362,-3.7056,0;;-.3627,3.9931,0;9.1032,-1.4177,0;1.4227,-3.0477,0;-1.1275,3.3488,0;6.0045,-3.1155,0;7.9835,-2.7626,0;0,2.0104,0;4.6799,-4.2314,0;.7807,-2.281,0;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;5.8494,-2.0893,0;6.3407,-1.6742,0;6.8182,-4.3518,0;6.2137,-4.1321,0;7.1588,-1.5286,0;7.7632,-1.7453,0;8.1284,-3.7934,0;7.6362,-4.2056,0;-.321,-.3833,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;9.4875,-1.7376,0;8.719,-1.0978,0;9.4231,-1.0334,0;1.806,-2.7267,0;1.0394,-3.3687,0;-1.5099,3.0266,0;5.002,-4.6138,0;.2882,-2.3674,0;8.4165,-3.0126,0;.3221,2.3928,0;

Duplicates CHEMBL5191209_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p7.sdf

Formula	C₃₁H₄₀FN₅O₂
MW	533.69
InChIKey	ZGUISYSWQQIAHK-POCJEJNBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	5.5536
PSA	70.32
MR	166.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.78571
PM7_Total_Energy_ev	-6321.11311
PM7_Electronic_Energy_ev	-67278.70999
PM7_Dipole_Debye	16.56034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.071
PM7_LUMO_Energy_ev	-5.775
PM7_COSMO_Area_square_ang	512.06
PM7_COSMO_Volue_cubic_ang	679.5
PM7_Electron_Affinity_ev	5.775
PM7_Ionization_Energy_ev	13.071
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-9.423
PM7_Electronigativity_ev	9.423
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	12.170083470394736
OPENEYE_Name	~{N}-[3-fluoro-5-[[[1-[(1~{R})-1-(1-naphthyl)ethyl]piperidin-1-ium-4-carbonyl]amino]methyl]phenyl]-4-methyl-piperazin-4-ium-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(C)[NH+]3CCC(CC3)C(=O)NCc4cc(cc(c4)F)NC(=O)N5CC[NH+](CC5)C
Canonical_SMILES	Fc1cc(CNC(=O)[C@@H]2CC[N@@H+](CC2)[C@@H](c2cccc3c2cccc3)C)cc(c1)NC(=O)N1CC[N@H+](CC1)C
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)/p+2/fC31H40FN5O2/h33-36H/q+2
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)/p+2/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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/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;6.3421,-2.1742,0;6.6467,-3.8821,0;7.3316,-1.9978,0;7.6362,-3.7056,0;;-.3627,3.9931,0;9.1032,-1.4177,0;1.4227,-3.0477,0;-1.1275,3.3488,0;6.0045,-3.1155,0;7.9835,-2.7626,0;0,2.0104,0;4.6799,-4.2314,0;.7807,-2.281,0;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;5.8494,-2.0893,0;6.3407,-1.6742,0;6.8182,-4.3518,0;6.2137,-4.1321,0;7.1588,-1.5286,0;7.7632,-1.7453,0;8.1284,-3.7934,0;7.6362,-4.2056,0;-.321,-.3833,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;9.4875,-1.7376,0;8.719,-1.0978,0;9.4231,-1.0334,0;1.806,-2.7267,0;1.0394,-3.3687,0;-1.5099,3.0266,0;5.002,-4.6138,0;.2882,-2.3674,0;8.4165,-3.0126,0;.3221,2.3928,0;
Duplicates	CHEMBL5191209_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191209_p7.sdf