CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193363_p7 (2535851)

Formula C₂₇H₃₇FN₄O

MW 452.62

InChIKey VELMLCUIUXYDFS-JWMVRXPVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 3.1859

PSA 76.97

MR 139.804

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 256.16498

PM7_Total_Energy_ev -5308.02776

PM7_Electronic_Energy_ev -53249.24515

PM7_Dipole_Debye 17.82588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.406

PM7_LUMO_Energy_ev -6.186

PM7_COSMO_Area_square_ang 433.04

PM7_COSMO_Volue_cubic_ang 583.73

PM7_Electron_Affinity_ev 6.186

PM7_Ionization_Energy_ev 13.406

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -9.796

PM7_Electronigativity_ev 9.796

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 13.291082548476455

OPENEYE_Name (~{R})-8-azaniumyloctyl-[[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]-methyl-ammonium

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+](C)CCCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCC[N@H+](Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F)C

InChI 1/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)/p+2/fC27H37FN4O/h29-30,32H/q+2

InChI_3D 1S/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)/p+2

AuxInfo 1/1/N:18,20,21,22,23,24,25,3,4,1,2,16,26,17,27,5,6,19,11,8,13,10,9,12,7,14,15,33,30,29,28,31,32/E:(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;s16;;s11;;s20;s20;s21;s22;s23;s24;s25;s12s14;s15s17;s26;s18s19s27;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;.809,-1.5878,0;0,2.0104,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;1.8209,-1.3132,0;2.6472,-1.8765,0;1,4.0104,0;0,3.0104,0;0,9.0104,0;0,8.0104,0;-1,9.0104,0;0,7.0104,0;-2,9.0104,0;0,6.0104,0;-3,9.0104,0;0,5.0104,0;-.809,-1.5878,0;2.7219,-2.8737,0;-4,9.0104,0;0,4.0104,0;2.2836,-4.5095,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;0,9.5104,0;.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-1,8.5104,0;-1,9.5104,0;.5,7.0104,0;-.5,7.0104,0;-2,8.5104,0;-2,9.5104,0;.5,6.0104,0;-.5,6.0104,0;-3,8.5104,0;-3,9.5104,0;.5,5.0104,0;-.5,5.0104,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;-4,8.5104,0;-4,9.5104,0;-4.5,9.0104,0;-.5,4.0104,0;

Duplicates CHEMBL5193363_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p7.sdf

Formula	C₂₇H₃₇FN₄O
MW	452.62
InChIKey	VELMLCUIUXYDFS-JWMVRXPVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	3.1859
PSA	76.97
MR	139.804
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	256.16498
PM7_Total_Energy_ev	-5308.02776
PM7_Electronic_Energy_ev	-53249.24515
PM7_Dipole_Debye	17.82588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.406
PM7_LUMO_Energy_ev	-6.186
PM7_COSMO_Area_square_ang	433.04
PM7_COSMO_Volue_cubic_ang	583.73
PM7_Electron_Affinity_ev	6.186
PM7_Ionization_Energy_ev	13.406
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-9.796
PM7_Electronigativity_ev	9.796
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	13.291082548476455
OPENEYE_Name	(~{R})-8-azaniumyloctyl-[[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]-methyl-ammonium
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+](C)CCCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCC[N@H+](Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F)C
InChI	1/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)/p+2/fC27H37FN4O/h29-30,32H/q+2
InChI_3D	1S/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)/p+2
AuxInfo	1/1/N:18,20,21,22,23,24,25,3,4,1,2,16,26,17,27,5,6,19,11,8,13,10,9,12,7,14,15,33,30,29,28,31,32/E:(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;s16;;s11;;s20;s20;s21;s22;s23;s24;s25;s12s14;s15s17;s26;s18s19s27;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;.809,-1.5878,0;0,2.0104,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;1.8209,-1.3132,0;2.6472,-1.8765,0;1,4.0104,0;0,3.0104,0;0,9.0104,0;0,8.0104,0;-1,9.0104,0;0,7.0104,0;-2,9.0104,0;0,6.0104,0;-3,9.0104,0;0,5.0104,0;-.809,-1.5878,0;2.7219,-2.8737,0;-4,9.0104,0;0,4.0104,0;2.2836,-4.5095,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;0,9.5104,0;.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-1,8.5104,0;-1,9.5104,0;.5,7.0104,0;-.5,7.0104,0;-2,8.5104,0;-2,9.5104,0;.5,6.0104,0;-.5,6.0104,0;-3,8.5104,0;-3,9.5104,0;.5,5.0104,0;-.5,5.0104,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;-4,8.5104,0;-4,9.5104,0;-4.5,9.0104,0;-.5,4.0104,0;
Duplicates	CHEMBL5193363_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p7.sdf