CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193574_p7 (2536083)

Formula C₂₈H₃₄FN₄O₃

MW 493.6

InChIKey KYKOIMZZEJVBFT-LLRCLQGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.6208

PSA 87.66

MR 146.665

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.17399

PM7_Total_Energy_ev -5989.12771

PM7_Electronic_Energy_ev -53638.01796

PM7_Dipole_Debye 21.40157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 510.94

PM7_COSMO_Volue_cubic_ang 601.9

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 6.555

PM7_Global_Hardness_ev 3.2775

PM7_Global_Softness_ev 0.30511060259344014

PM7_Chemical_Potential_ev -7.4265

PM7_Electronigativity_ev 7.4265

PM7_Back_Donation_Energy_ev -0.819375

PM7_Electrophilicity_ev 8.4138676201373

OPENEYE_Name ~{tert}-butyl ~{N}-[1-[[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]piperidin-1-ium-4-yl]carbamate

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

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

InChI 1/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)/p+1/fC28H34FN4O3/h30-31,33H/q+1

InChI_3D 1S/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)/p+1

AuxInfo 1/1/N:24,25,26,3,4,1,2,17,18,19,20,21,22,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;;s10;;;s17;s18;s19;s18s19;;;;s11;s24s25s26;s12s14;s15s20;s21s22s27;s16s23;d15;d16;s16s28;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s32;s31;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-6.2012,8.5952,0;-4.496,8.8993,0;-5.0852,7.2706,0;-3.0671,5.6511,0;-6.0256,7.6107,0;-4.7088,6.3441,0;-1.7718,4.1135,0;-4.3205,7.9148,0;-5.4364,9.2395,0;-3.7114,6.4158,0;-6.8779,7.0876,0;2.1086,-1.169,0;-5.3058,5.4822,0;-.8675,.4975,0;.8675,.4975,0;-6.3006,5.3806,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;-1.1275,3.3488,0;3.7356,-1.7629,0;-3.4714,7.3866,0;-7.0003,6.0951,0;0,2.0104,0;1.1236,-1.3417,0;-7.719,7.6285,0;2.4515,-.2296,0;2.7506,-1.9356,0;-5.612,10.2239,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-6.6714,8.7653,0;-4.1137,9.2215,0;-4.8356,5.3121,0;-5.367,4.9859,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.1404,4.907,0;-6.7267,5.1191,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0082,7.5748,0;-7.4739,5.935,0;.9521,-1.8113,0;.3221,2.3928,0;

Duplicates CHEMBL5193574_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p7.sdf

Formula	C₂₈H₃₄FN₄O₃
MW	493.6
InChIKey	KYKOIMZZEJVBFT-LLRCLQGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.6208
PSA	87.66
MR	146.665
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.17399
PM7_Total_Energy_ev	-5989.12771
PM7_Electronic_Energy_ev	-53638.01796
PM7_Dipole_Debye	21.40157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	510.94
PM7_COSMO_Volue_cubic_ang	601.9
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	6.555
PM7_Global_Hardness_ev	3.2775
PM7_Global_Softness_ev	0.30511060259344014
PM7_Chemical_Potential_ev	-7.4265
PM7_Electronigativity_ev	7.4265
PM7_Back_Donation_Energy_ev	-0.819375
PM7_Electrophilicity_ev	8.4138676201373
OPENEYE_Name	~{tert}-butyl ~{N}-[1-[[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]piperidin-1-ium-4-yl]carbamate
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCC(CC5)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)/p+1/fC28H34FN4O3/h30-31,33H/q+1
InChI_3D	1S/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)/p+1
AuxInfo	1/1/N:24,25,26,3,4,1,2,17,18,19,20,21,22,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;;s10;;;s17;s18;s19;s18s19;;;;s11;s24s25s26;s12s14;s15s20;s21s22s27;s16s23;d15;d16;s16s28;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s32;s31;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-6.2012,8.5952,0;-4.496,8.8993,0;-5.0852,7.2706,0;-3.0671,5.6511,0;-6.0256,7.6107,0;-4.7088,6.3441,0;-1.7718,4.1135,0;-4.3205,7.9148,0;-5.4364,9.2395,0;-3.7114,6.4158,0;-6.8779,7.0876,0;2.1086,-1.169,0;-5.3058,5.4822,0;-.8675,.4975,0;.8675,.4975,0;-6.3006,5.3806,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;-1.1275,3.3488,0;3.7356,-1.7629,0;-3.4714,7.3866,0;-7.0003,6.0951,0;0,2.0104,0;1.1236,-1.3417,0;-7.719,7.6285,0;2.4515,-.2296,0;2.7506,-1.9356,0;-5.612,10.2239,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-6.6714,8.7653,0;-4.1137,9.2215,0;-4.8356,5.3121,0;-5.367,4.9859,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.1404,4.907,0;-6.7267,5.1191,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0082,7.5748,0;-7.4739,5.935,0;.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	CHEMBL5193574_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p7.sdf