CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197494_p7 (2540362)

Formula C₂₇H₃₂FN₄O₃

MW 479.57

InChIKey TZGBPDLRLBQFEG-ADDPGYQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.7314

PSA 78.87

MR 145.868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.47299

PM7_Total_Energy_ev -5838.79598

PM7_Electronic_Energy_ev -51711.9452

PM7_Dipole_Debye 22.01471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.715

PM7_LUMO_Energy_ev -4.232

PM7_COSMO_Area_square_ang 486.85

PM7_COSMO_Volue_cubic_ang 578.91

PM7_Electron_Affinity_ev 4.232

PM7_Ionization_Energy_ev 10.715

PM7_Energy_Gap_ev 6.483

PM7_Global_Hardness_ev 3.2415

PM7_Global_Softness_ev 0.30849915162733305

PM7_Chemical_Potential_ev -7.4735

PM7_Electronigativity_ev 7.4735

PM7_Back_Donation_Energy_ev -0.810375

PM7_Electrophilicity_ev 8.615332754897423

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]piperazin-4-ium-1-carboxylate

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCN(CC5)C(=O)OC(C)(C)C

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C[NH+]1CCN(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)/p+1/fC27H32FN4O3/h29,31H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;-5.3335,8.0976,0;-3.6284,8.4017,0;-4.2176,6.773,0;-2.1995,5.1534,0;-5.158,7.1132,0;-3.8412,5.8465,0;-.9043,3.6158,0;-3.4528,7.4172,0;-4.5687,8.7419,0;-2.8438,5.9182,0;-6.0103,6.5901,0;.8674,-1.4976,0;-4.4382,4.9846,0;-5.4331,4.8831,0;;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;-.2601,2.851,0;1.7334,-2.9976,0;-2.6038,6.8889,0;-6.1327,5.5976,0;.8674,-.4976,0;.8674,1.5126,0;-6.8513,7.131,0;.0014,-1.9976,0;1.7334,-1.9976,0;-4.7443,9.7264,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;-5.8037,8.2678,0;-3.246,8.7238,0;-3.9681,4.8145,0;-4.4995,4.4883,0;-5.2729,4.4094,0;-5.8592,4.6216,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.1405,7.0771,0;-6.6063,5.4375,0;1.1895,1.895,0;

Duplicates CHEMBL5197494_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p7.sdf

Formula	C₂₇H₃₂FN₄O₃
MW	479.57
InChIKey	TZGBPDLRLBQFEG-ADDPGYQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.7314
PSA	78.87
MR	145.868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.47299
PM7_Total_Energy_ev	-5838.79598
PM7_Electronic_Energy_ev	-51711.9452
PM7_Dipole_Debye	22.01471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.715
PM7_LUMO_Energy_ev	-4.232
PM7_COSMO_Area_square_ang	486.85
PM7_COSMO_Volue_cubic_ang	578.91
PM7_Electron_Affinity_ev	4.232
PM7_Ionization_Energy_ev	10.715
PM7_Energy_Gap_ev	6.483
PM7_Global_Hardness_ev	3.2415
PM7_Global_Softness_ev	0.30849915162733305
PM7_Chemical_Potential_ev	-7.4735
PM7_Electronigativity_ev	7.4735
PM7_Back_Donation_Energy_ev	-0.810375
PM7_Electrophilicity_ev	8.615332754897423
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]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCN(CC5)C(=O)OC(C)(C)C
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C[NH+]1CCN(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)/p+1/fC27H32FN4O3/h29,31H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;-5.3335,8.0976,0;-3.6284,8.4017,0;-4.2176,6.773,0;-2.1995,5.1534,0;-5.158,7.1132,0;-3.8412,5.8465,0;-.9043,3.6158,0;-3.4528,7.4172,0;-4.5687,8.7419,0;-2.8438,5.9182,0;-6.0103,6.5901,0;.8674,-1.4976,0;-4.4382,4.9846,0;-5.4331,4.8831,0;;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;-.2601,2.851,0;1.7334,-2.9976,0;-2.6038,6.8889,0;-6.1327,5.5976,0;.8674,-.4976,0;.8674,1.5126,0;-6.8513,7.131,0;.0014,-1.9976,0;1.7334,-1.9976,0;-4.7443,9.7264,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;-5.8037,8.2678,0;-3.246,8.7238,0;-3.9681,4.8145,0;-4.4995,4.4883,0;-5.2729,4.4094,0;-5.8592,4.6216,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.1405,7.0771,0;-6.6063,5.4375,0;1.1895,1.895,0;
Duplicates	CHEMBL5197494_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197494_p7.sdf