CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197861_p7 (2540768)

Formula C₃₀H₃₇FN₅O₄

MW 550.65

InChIKey IIGWBRVHUPATTH-NTHUDTHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.11

logP 2.8178

PSA 89.06

MR 161.946

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.73126

PM7_Total_Energy_ev -6756.46975

PM7_Electronic_Energy_ev -65956.58539

PM7_Dipole_Debye 3.34844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.257

PM7_LUMO_Energy_ev -3.623

PM7_COSMO_Area_square_ang 549.35

PM7_COSMO_Volue_cubic_ang 669.89

PM7_Electron_Affinity_ev 3.623

PM7_Ionization_Energy_ev 11.257

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -7.44

PM7_Electronigativity_ev 7.44

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 7.250930049777312

OPENEYE_Name ~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-~{N}-[(2-fluorophenyl)methyl]-3-[4-(4-isopropylbenzoyl)piperazin-1-ium-1-yl]propanamide

SMILES c1ccc(c(c1)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CC[NH+]3CCN(CC3)C(=O)c4ccc(cc4)C(C)C)F

Canonical_SMILES CC(c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1F)C

InChI 1/C30H36FN5O4/c1-21(2)22-9-11-23(12-10-22)28(38)35-17-15-34(16-18-35)14-13-27(37)36(19-24-7-5-6-8-25(24)31)26-20-32(3)30(40)33(4)29(26)39/h5-12,20-21H,13-19H2,1-4H3/p+1/fC30H37FN5O4/h34H/q+1

InChI_3D 1S/C30H36FN5O4/c1-21(2)22-9-11-23(12-10-22)28(38)35-17-15-34(16-18-35)14-13-27(37)36(19-24-7-5-6-8-25(24)31)26-20-32(3)30(40)33(4)29(26)39/h5-12,20-21H,13-19H2,1-4H3/p+1

AuxInfo 1/1/N:23,24,25,26,1,2,5,8,6,7,3,4,28,29,21,22,19,20,27,13,30,10,9,11,12,14,18,17,15,16,40,31,32,34,33,35,39,38,36,37/E:(1,2)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s6d7;d5;d8s11;;d13;s14;;s9;;;;s19;s20;;;;;s11;s18;s28;s10s23s24;s13s16s25;s15s16s26;s17s19s20;s21s22s29;s14s18s27;d15;d16;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;/rC:.0116,-4,0;-.8508,-4.5063,0;-10.3072,-1.8156,0;-8.9787,-2.9315,0;.0101,-3,0;-10.9538,-2.5852,0;-9.6253,-3.7012,0;-1.7235,-4.0075,0;-9.323,-1.9926,0;-10.6161,-3.532,0;-.8626,-2.5012,0;-1.7338,-3.0024,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-8.6798,-1.2269,0;-1.732,-.0024,0;-6.3154,-.7643,0;-6.6176,-2.4726,0;-5.3257,-.9393,0;-5.6279,-2.6476,0;-12.025,-3.6545,0;-10.4936,-4.9409,0;.8674,2.5126,0;2.6001,-.5012,0;-.864,-1.5012,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;-11.2593,-4.2977,0;.8674,1.5126,0;1.7348,0,0;-6.9565,-1.5317,0;-4.977,-1.8819,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.0213,-.287,0;-1.7334,.9976,0;-2.602,-2.5062,0;.4457,-4.2482,0;-.848,-5.0063,0;-10.4773,-1.3454,0;-8.4862,-3.0179,0;.4424,-2.7488,0;-11.4459,-2.4967,0;-9.4531,-4.1706,0;-2.1547,-4.2606,0;-.4337,1.2538,0;-6.7488,-.5148,0;-6.1446,-.2944,0;-6.6183,-2.9726,0;-7.1102,-2.5582,0;-5.3264,-.4393,0;-4.8336,-.8509,0;-5.196,-2.8995,0;-5.8,-3.117,0;-11.7034,-3.2716,0;-12.3466,-4.0373,0;-12.4078,-3.3329,0;-10.8152,-5.3237,0;-10.172,-4.558,0;-10.1107,-5.2625,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.364,-1.5019,0;-.364,-1.5005,0;-2.3468,-.9363,0;-2.848,-.0709,0;-3.2121,-1.4375,0;-3.7133,-.5721,0;-11.5809,-4.6805,0;-4.6566,-2.2657,0;

Duplicates CHEMBL5197861_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p7.sdf

Formula	C₃₀H₃₇FN₅O₄
MW	550.65
InChIKey	IIGWBRVHUPATTH-NTHUDTHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.11
logP	2.8178
PSA	89.06
MR	161.946
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.73126
PM7_Total_Energy_ev	-6756.46975
PM7_Electronic_Energy_ev	-65956.58539
PM7_Dipole_Debye	3.34844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.257
PM7_LUMO_Energy_ev	-3.623
PM7_COSMO_Area_square_ang	549.35
PM7_COSMO_Volue_cubic_ang	669.89
PM7_Electron_Affinity_ev	3.623
PM7_Ionization_Energy_ev	11.257
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-7.44
PM7_Electronigativity_ev	7.44
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	7.250930049777312
OPENEYE_Name	~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-~{N}-[(2-fluorophenyl)methyl]-3-[4-(4-isopropylbenzoyl)piperazin-1-ium-1-yl]propanamide
SMILES	c1ccc(c(c1)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CC[NH+]3CCN(CC3)C(=O)c4ccc(cc4)C(C)C)F
Canonical_SMILES	CC(c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1F)C
InChI	1/C30H36FN5O4/c1-21(2)22-9-11-23(12-10-22)28(38)35-17-15-34(16-18-35)14-13-27(37)36(19-24-7-5-6-8-25(24)31)26-20-32(3)30(40)33(4)29(26)39/h5-12,20-21H,13-19H2,1-4H3/p+1/fC30H37FN5O4/h34H/q+1
InChI_3D	1S/C30H36FN5O4/c1-21(2)22-9-11-23(12-10-22)28(38)35-17-15-34(16-18-35)14-13-27(37)36(19-24-7-5-6-8-25(24)31)26-20-32(3)30(40)33(4)29(26)39/h5-12,20-21H,13-19H2,1-4H3/p+1
AuxInfo	1/1/N:23,24,25,26,1,2,5,8,6,7,3,4,28,29,21,22,19,20,27,13,30,10,9,11,12,14,18,17,15,16,40,31,32,34,33,35,39,38,36,37/E:(1,2)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s6d7;d5;d8s11;;d13;s14;;s9;;;;s19;s20;;;;;s11;s18;s28;s10s23s24;s13s16s25;s15s16s26;s17s19s20;s21s22s29;s14s18s27;d15;d16;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;/rC:.0116,-4,0;-.8508,-4.5063,0;-10.3072,-1.8156,0;-8.9787,-2.9315,0;.0101,-3,0;-10.9538,-2.5852,0;-9.6253,-3.7012,0;-1.7235,-4.0075,0;-9.323,-1.9926,0;-10.6161,-3.532,0;-.8626,-2.5012,0;-1.7338,-3.0024,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-8.6798,-1.2269,0;-1.732,-.0024,0;-6.3154,-.7643,0;-6.6176,-2.4726,0;-5.3257,-.9393,0;-5.6279,-2.6476,0;-12.025,-3.6545,0;-10.4936,-4.9409,0;.8674,2.5126,0;2.6001,-.5012,0;-.864,-1.5012,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;-11.2593,-4.2977,0;.8674,1.5126,0;1.7348,0,0;-6.9565,-1.5317,0;-4.977,-1.8819,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.0213,-.287,0;-1.7334,.9976,0;-2.602,-2.5062,0;.4457,-4.2482,0;-.848,-5.0063,0;-10.4773,-1.3454,0;-8.4862,-3.0179,0;.4424,-2.7488,0;-11.4459,-2.4967,0;-9.4531,-4.1706,0;-2.1547,-4.2606,0;-.4337,1.2538,0;-6.7488,-.5148,0;-6.1446,-.2944,0;-6.6183,-2.9726,0;-7.1102,-2.5582,0;-5.3264,-.4393,0;-4.8336,-.8509,0;-5.196,-2.8995,0;-5.8,-3.117,0;-11.7034,-3.2716,0;-12.3466,-4.0373,0;-12.4078,-3.3329,0;-10.8152,-5.3237,0;-10.172,-4.558,0;-10.1107,-5.2625,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.364,-1.5019,0;-.364,-1.5005,0;-2.3468,-.9363,0;-2.848,-.0709,0;-3.2121,-1.4375,0;-3.7133,-.5721,0;-11.5809,-4.6805,0;-4.6566,-2.2657,0;
Duplicates	CHEMBL5197861_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p7.sdf