CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197494_p0 (2540361)

Formula C₂₇H₃₁FN₄O₃

MW 478.57

InChIKey TZGBPDLRLBQFEG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.5172

PSA 77.67

MR 144.905

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.57023

PM7_Total_Energy_ev -5831.68838

PM7_Electronic_Energy_ev -50955.71643

PM7_Dipole_Debye 9.47641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 489.62

PM7_COSMO_Volue_cubic_ang 573.97

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.021797216121948

OPENEYE_Name ~{tert}-butyl 4-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]piperazine-1-carboxylate

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5CCN(CC5)C(=O)OC(C)(C)C

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C27H31FN4O3/c1-27(2,3)35-26(34)32-12-10-31(11-13-32)16-17-4-6-18(7-5-17)24-20-8-9-29-25(33)21-14-19(28)15-22(30-24)23(20)21/h4-7,14-15,30H,8-13,16H2,1-3H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H31FN4O3/c1-27(2,3)35-26(34)32-12-10-31(11-13-32)16-17-4-6-18(7-5-17)24-20-8-9-29-25(33)21-14-19(28)15-22(30-24)23(20)21/h4-7,14-15,30H,8-13,16H2,1-3H3,(H,29,33)

AuxInfo 1/1/N:23,24,25,3,4,1,2,17,18,21,22,19,20,5,6,26,11,8,13,10,9,12,7,14,15,16,27,35,29,28,31,30,32,33,34/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;;s10;s17;;;s19;s20;;;;s11;s23s24s25;s12s14;s15s18;s16s19s20;s21s22s26;d15;d16;s16s27;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s29;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.3674,9.7939,0;1.8674,8.9279,0;.3674,8.0618,0;.8674,5.523,0;-.1326,8.9279,0;.0584,7.1108,0;.8674,3.5126,0;1.3674,8.0618,0;1.3674,9.7939,0;.8674,6.523,0;-1.1214,9.0769,0;.8674,-1.4976,0;-.9535,6.8362,0;-1.7798,7.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.8674,2.5126,0;1.7334,-2.9976,0;1.6764,7.1108,0;-1.8545,8.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,10.0325,0;.0014,-1.9976,0;1.7334,-1.9976,0;1.8674,10.6599,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;.1174,10.2269,0;2.3674,8.9279,0;-.7035,6.4032,0;-1.32,6.4961,0;-1.9624,6.9341,0;-2.2742,7.4741,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1519,6.9563,0;-2.3199,8.5794,0;

Duplicates CHEMBL5197494_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p0.sdf

Formula	C₂₇H₃₁FN₄O₃
MW	478.57
InChIKey	TZGBPDLRLBQFEG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.5172
PSA	77.67
MR	144.905
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.57023
PM7_Total_Energy_ev	-5831.68838
PM7_Electronic_Energy_ev	-50955.71643
PM7_Dipole_Debye	9.47641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	489.62
PM7_COSMO_Volue_cubic_ang	573.97
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.021797216121948
OPENEYE_Name	~{tert}-butyl 4-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5CCN(CC5)C(=O)OC(C)(C)C
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C27H31FN4O3/c1-27(2,3)35-26(34)32-12-10-31(11-13-32)16-17-4-6-18(7-5-17)24-20-8-9-29-25(33)21-14-19(28)15-22(30-24)23(20)21/h4-7,14-15,30H,8-13,16H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H31FN4O3/c1-27(2,3)35-26(34)32-12-10-31(11-13-32)16-17-4-6-18(7-5-17)24-20-8-9-29-25(33)21-14-19(28)15-22(30-24)23(20)21/h4-7,14-15,30H,8-13,16H2,1-3H3,(H,29,33)
AuxInfo	1/1/N:23,24,25,3,4,1,2,17,18,21,22,19,20,5,6,26,11,8,13,10,9,12,7,14,15,16,27,35,29,28,31,30,32,33,34/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;;s10;s17;;;s19;s20;;;;s11;s23s24s25;s12s14;s15s18;s16s19s20;s21s22s26;d15;d16;s16s27;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s29;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.3674,9.7939,0;1.8674,8.9279,0;.3674,8.0618,0;.8674,5.523,0;-.1326,8.9279,0;.0584,7.1108,0;.8674,3.5126,0;1.3674,8.0618,0;1.3674,9.7939,0;.8674,6.523,0;-1.1214,9.0769,0;.8674,-1.4976,0;-.9535,6.8362,0;-1.7798,7.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.8674,2.5126,0;1.7334,-2.9976,0;1.6764,7.1108,0;-1.8545,8.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,10.0325,0;.0014,-1.9976,0;1.7334,-1.9976,0;1.8674,10.6599,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;.1174,10.2269,0;2.3674,8.9279,0;-.7035,6.4032,0;-1.32,6.4961,0;-1.9624,6.9341,0;-2.2742,7.4741,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1519,6.9563,0;-2.3199,8.5794,0;
Duplicates	CHEMBL5197494_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p0.sdf