CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197091_p7 (2539944)

Formula C₂₈H₃₄FN₄O₃

MW 493.6

InChIKey SYVJASGBTMIIPW-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 12.39421

PM7_Total_Energy_ev -5989.13392

PM7_Electronic_Energy_ev -54853.59415

PM7_Dipole_Debye 21.44065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev -4.121

PM7_COSMO_Area_square_ang 507.13

PM7_COSMO_Volue_cubic_ang 603.77

PM7_Electron_Affinity_ev 4.121

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -7.4535

PM7_Electronigativity_ev 7.4535

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 8.335283158289572

OPENEYE_Name ~{tert}-butyl ~{N}-[1-[[3-(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(cc(c1)C[NH+]2CCC(CC2)NC(=O)OC(C)(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H]1CC[N@H+](CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

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

AuxInfo 1/1/N:24,25,26,1,3,2,17,18,19,20,21,22,4,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(8,9)(11,12)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;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;-3.0671,5.6511,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.5286,3.4755,0;-6.937,5.1034,0;-5.823,3.7771,0;-3.41,4.7117,0;-6.5887,3.134,0;-4.8326,3.6385,0;-1.7718,4.1135,0;-5.9971,4.7619,0;-7.7027,4.4602,0;-4.3947,4.5375,0;-6.5632,2.1343,0;2.1086,-1.169,0;-4.386,2.6899,0;-.8675,.4975,0;.8675,.4975,0;-4.7968,1.7781,0;-.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;-5.1144,5.2318,0;-5.7658,1.5309,0;0,2.0104,0;1.1236,-1.3417,0;-7.4529,1.6776,0;2.4515,-.2296,0;2.7506,-1.9356,0;-8.6426,4.8017,0;-1.9137,6.2999,0;-3.3892,6.0334,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.9114,3.1539,0;-7.0241,5.5957,0;-4.0032,3.0115,0;-3.9873,2.3882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3067,1.6793,0;-4.7841,1.2783,0;-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;-5.0451,5.727,0;-5.8646,1.0407,0;.9521,-1.8113,0;.3221,2.3928,0;

Duplicates CHEMBL5197091_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p7.sdf

Formula	C₂₈H₃₄FN₄O₃
MW	493.6
InChIKey	SYVJASGBTMIIPW-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	12.39421
PM7_Total_Energy_ev	-5989.13392
PM7_Electronic_Energy_ev	-54853.59415
PM7_Dipole_Debye	21.44065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	-4.121
PM7_COSMO_Area_square_ang	507.13
PM7_COSMO_Volue_cubic_ang	603.77
PM7_Electron_Affinity_ev	4.121
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-7.4535
PM7_Electronigativity_ev	7.4535
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	8.335283158289572
OPENEYE_Name	~{tert}-butyl ~{N}-[1-[[3-(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(cc(c1)C[NH+]2CCC(CC2)NC(=O)OC(C)(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H]1CC[N@H+](CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-8-11-33(12-9-20)16-17-5-4-6-18(13-17)25-21-7-10-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-6,13-15,20,32H,7-12,16H2,1-3H3,(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)31-20-8-11-33(12-9-20)16-17-5-4-6-18(13-17)25-21-7-10-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-6,13-15,20,32H,7-12,16H2,1-3H3,(H,30,34)(H,31,35)/p+1
AuxInfo	1/1/N:24,25,26,1,3,2,17,18,19,20,21,22,4,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(8,9)(11,12)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;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;-3.0671,5.6511,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.5286,3.4755,0;-6.937,5.1034,0;-5.823,3.7771,0;-3.41,4.7117,0;-6.5887,3.134,0;-4.8326,3.6385,0;-1.7718,4.1135,0;-5.9971,4.7619,0;-7.7027,4.4602,0;-4.3947,4.5375,0;-6.5632,2.1343,0;2.1086,-1.169,0;-4.386,2.6899,0;-.8675,.4975,0;.8675,.4975,0;-4.7968,1.7781,0;-.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;-5.1144,5.2318,0;-5.7658,1.5309,0;0,2.0104,0;1.1236,-1.3417,0;-7.4529,1.6776,0;2.4515,-.2296,0;2.7506,-1.9356,0;-8.6426,4.8017,0;-1.9137,6.2999,0;-3.3892,6.0334,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.9114,3.1539,0;-7.0241,5.5957,0;-4.0032,3.0115,0;-3.9873,2.3882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3067,1.6793,0;-4.7841,1.2783,0;-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;-5.0451,5.727,0;-5.8646,1.0407,0;.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	CHEMBL5197091_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p7.sdf