CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197861_p0 (2540767)

Formula C₃₀H₃₆FN₅O₄

MW 549.65

InChIKey IIGWBRVHUPATTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.11

logP 2.6036

PSA 87.86

MR 160.983

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.63808

PM7_Total_Energy_ev -6748.9674

PM7_Electronic_Energy_ev -65143.87272

PM7_Dipole_Debye 3.73287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 550.13

PM7_COSMO_Volue_cubic_ang 668.25

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.747684973745268

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

SMILES c1ccc(c(c1)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CCN3CCN(CC3)C(=O)c4ccc(cc4)C(C)C)F

Canonical_SMILES CC(c1ccc(cc1)C(=O)N1CCN(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

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

AuxInfo 1/0/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)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.6374,-4.3759,0;-1.4998,-4.8822,0;-3.9046,7.5048,0;-4.77,6.0011,0;-.6389,-3.3759,0;-4.7758,8.0062,0;-5.6412,6.5025,0;-2.3725,-4.3834,0;-3.9061,6.5048,0;-5.6486,7.5076,0;-1.5116,-2.8771,0;-2.3828,-3.3783,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.3894,5.6319,0;-2.381,-.3783,0;-1.5199,4.1355,0;-3.2547,4.1331,0;-1.5185,3.1304,0;-3.2533,3.128,0;-6.6665,9.2472,0;-7.6641,7.5138,0;.8674,2.5126,0;2.6001,-.5012,0;-1.513,-1.8771,0;-2.3824,.6217,0;-2.3838,1.6217,0;-7.1653,8.3805,0;.8674,1.5126,0;1.7348,0,0;-2.388,4.6319,0;-2.3852,2.6217,0;-1.5143,-.8771,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.524,6.1331,0;-3.2464,-.8795,0;-3.251,-2.8821,0;-.2033,-4.6241,0;-1.497,-5.3822,0;-3.4716,7.7548,0;-4.7686,5.5011,0;-.2066,-3.1247,0;-4.775,8.5062,0;-6.0732,6.2506,0;-2.8037,-4.6365,0;-.4337,1.2538,0;-1.3504,4.6059,0;-1.0273,4.0498,0;-3.7471,4.0461,0;-3.4255,4.603,0;-1.0264,3.2189,0;-1.345,2.6615,0;-3.4255,2.6586,0;-3.7457,3.2151,0;-6.2332,8.9978,0;-7.0999,9.4966,0;-6.4171,9.6806,0;-8.0975,7.7632,0;-7.2308,7.2644,0;-7.9135,7.0804,0;.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;-2.0129,-1.8778,0;-1.013,-1.8764,0;-2.8824,.621,0;-1.8824,.6224,0;-2.8838,1.621,0;-1.8838,1.6224,0;-7.5987,8.6299,0;

Duplicates CHEMBL5197861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p0.sdf

Formula	C₃₀H₃₆FN₅O₄
MW	549.65
InChIKey	IIGWBRVHUPATTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.11
logP	2.6036
PSA	87.86
MR	160.983
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.63808
PM7_Total_Energy_ev	-6748.9674
PM7_Electronic_Energy_ev	-65143.87272
PM7_Dipole_Debye	3.73287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	550.13
PM7_COSMO_Volue_cubic_ang	668.25
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.747684973745268
OPENEYE_Name	~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-~{N}-[(2-fluorophenyl)methyl]-3-[4-(4-isopropylbenzoyl)piperazin-1-yl]propanamide
SMILES	c1ccc(c(c1)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CCN3CCN(CC3)C(=O)c4ccc(cc4)C(C)C)F
Canonical_SMILES	CC(c1ccc(cc1)C(=O)N1CCN(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
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
AuxInfo	1/0/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)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.6374,-4.3759,0;-1.4998,-4.8822,0;-3.9046,7.5048,0;-4.77,6.0011,0;-.6389,-3.3759,0;-4.7758,8.0062,0;-5.6412,6.5025,0;-2.3725,-4.3834,0;-3.9061,6.5048,0;-5.6486,7.5076,0;-1.5116,-2.8771,0;-2.3828,-3.3783,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.3894,5.6319,0;-2.381,-.3783,0;-1.5199,4.1355,0;-3.2547,4.1331,0;-1.5185,3.1304,0;-3.2533,3.128,0;-6.6665,9.2472,0;-7.6641,7.5138,0;.8674,2.5126,0;2.6001,-.5012,0;-1.513,-1.8771,0;-2.3824,.6217,0;-2.3838,1.6217,0;-7.1653,8.3805,0;.8674,1.5126,0;1.7348,0,0;-2.388,4.6319,0;-2.3852,2.6217,0;-1.5143,-.8771,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.524,6.1331,0;-3.2464,-.8795,0;-3.251,-2.8821,0;-.2033,-4.6241,0;-1.497,-5.3822,0;-3.4716,7.7548,0;-4.7686,5.5011,0;-.2066,-3.1247,0;-4.775,8.5062,0;-6.0732,6.2506,0;-2.8037,-4.6365,0;-.4337,1.2538,0;-1.3504,4.6059,0;-1.0273,4.0498,0;-3.7471,4.0461,0;-3.4255,4.603,0;-1.0264,3.2189,0;-1.345,2.6615,0;-3.4255,2.6586,0;-3.7457,3.2151,0;-6.2332,8.9978,0;-7.0999,9.4966,0;-6.4171,9.6806,0;-8.0975,7.7632,0;-7.2308,7.2644,0;-7.9135,7.0804,0;.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;-2.0129,-1.8778,0;-1.013,-1.8764,0;-2.8824,.621,0;-1.8824,.6224,0;-2.8838,1.621,0;-1.8838,1.6224,0;-7.5987,8.6299,0;
Duplicates	CHEMBL5197861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197861_p0.sdf