CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196416_m1_p7 (2539206)

Formula C₃₆H₄₂FN₇O₄

MW 655.77

InChIKey GGDWWHZGLFZPFP-GOOKFMDYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.15

logP 3.1844

PSA 125.44

MR 192.292

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.74967

PM7_Total_Energy_ev -7923.10066

PM7_Electronic_Energy_ev -77030.40388

PM7_Dipole_Debye 38.41728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.391

PM7_LUMO_Energy_ev -5.069

PM7_COSMO_Area_square_ang 667.25

PM7_COSMO_Volue_cubic_ang 778.58

PM7_Electron_Affinity_ev 5.069

PM7_Ionization_Energy_ev 12.391

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -8.73

PM7_Electronigativity_ev 8.73

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 10.408754438677956

OPENEYE_Name 3-[[4-[(~{E})-[7-fluoro-6-[4-[[4-(hydroxycarbamoyl)phenyl]methyl]piperazin-4-ium-1-yl]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzoyl]amino]propyl-dimethyl-ammonium

SMILES c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)N5CC[NH+](CC5)Cc6ccc(cc6)C(=O)NO)C(=O)NCCC[NH+](C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)C[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F

InChI 1/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/p+2/fC36H42FN7O4/h38,40-42H/q+2

InChI_3D 1S/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/p+2/b28-20+

AuxInfo 1/1/N:31,32,34,1,2,7,8,3,4,5,6,25,35,36,26,29,30,27,28,22,9,10,33,12,15,13,14,20,11,18,16,17,21,23,24,19,48,41,37,42,43,40,38,39,45,46,44,47/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;s14;s20;s25;;;s27;s28;;;s15;;s34;s34;s16d21;s17s27s28;s19s21s26;s29s30s33;s23s35;s24;s31s32s36;d19;d23;d24;s42;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;s47;s40;s43;/rC:6.757,-2.5819,0;7.1183,-.8849,0;7.7401,-2.7912,0;8.1014,-1.0942,0;-4.8655,-5.2255,0;-3.2332,-5.8134,0;-4.5249,-4.2798,0;-2.8925,-4.8677,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;6.451,-1.6298,0;8.4173,-2.0485,0;-4.2179,-5.9875,0;-3.5367,-4.0961,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;9.3954,-2.2567,0;-4.5568,-6.9284,0;5.0234,.501,0;4.4313,1.3165,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;13.8247,-3.0628,0;14.5945,-4.2491,0;-3.1978,-3.1553,0;11.6603,-3.6244,0;10.6822,-3.4161,0;12.6383,-3.8326,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;9.7041,-3.2079,0;-3.9115,-7.6923,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-5.541,-7.1053,0;-4.2503,-8.6331,0;-.8675,1.5032,0;6.4217,-2.9528,0;6.9632,-.4096,0;7.8931,-3.2672,0;8.435,-.7218,0;-5.3575,-5.3147,0;-2.9111,-6.1959,0;-4.8487,-3.8988,0;-2.4002,-4.7807,0;.8679,2.0135,0;.8677,-.9978,0;4.4047,-1.6368,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;13.3356,-2.9586,0;14.3137,-3.1669,0;13.9288,-2.5737,0;14.6986,-3.7601,0;14.4904,-4.7381,0;15.0835,-4.3532,0;-3.6682,-2.9858,0;-2.7274,-3.3247,0;11.7644,-3.1353,0;11.5561,-4.1134,0;10.7863,-2.9271,0;10.5781,-3.9051,0;12.7425,-3.3436,0;12.5342,-4.3216,0;9.3694,-3.5793,0;-3.4194,-7.6038,0;-3.9277,-9.015,0;-3.0971,-1.4217,0;13.5123,-4.5299,0;

Duplicates CHEMBL5196416_m1_p7;CHEMBL5222129_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p7.sdf

Formula	C₃₆H₄₂FN₇O₄
MW	655.77
InChIKey	GGDWWHZGLFZPFP-GOOKFMDYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.15
logP	3.1844
PSA	125.44
MR	192.292
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.74967
PM7_Total_Energy_ev	-7923.10066
PM7_Electronic_Energy_ev	-77030.40388
PM7_Dipole_Debye	38.41728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.391
PM7_LUMO_Energy_ev	-5.069
PM7_COSMO_Area_square_ang	667.25
PM7_COSMO_Volue_cubic_ang	778.58
PM7_Electron_Affinity_ev	5.069
PM7_Ionization_Energy_ev	12.391
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-8.73
PM7_Electronigativity_ev	8.73
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	10.408754438677956
OPENEYE_Name	3-[[4-[(~{E})-[7-fluoro-6-[4-[[4-(hydroxycarbamoyl)phenyl]methyl]piperazin-4-ium-1-yl]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzoyl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)N5CC[NH+](CC5)Cc6ccc(cc6)C(=O)NO)C(=O)NCCC[NH+](C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)C[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F
InChI	1/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/p+2/fC36H42FN7O4/h38,40-42H/q+2
InChI_3D	1S/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/p+2/b28-20+
AuxInfo	1/1/N:31,32,34,1,2,7,8,3,4,5,6,25,35,36,26,29,30,27,28,22,9,10,33,12,15,13,14,20,11,18,16,17,21,23,24,19,48,41,37,42,43,40,38,39,45,46,44,47/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;s14;s20;s25;;;s27;s28;;;s15;;s34;s34;s16d21;s17s27s28;s19s21s26;s29s30s33;s23s35;s24;s31s32s36;d19;d23;d24;s42;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;s47;s40;s43;/rC:6.757,-2.5819,0;7.1183,-.8849,0;7.7401,-2.7912,0;8.1014,-1.0942,0;-4.8655,-5.2255,0;-3.2332,-5.8134,0;-4.5249,-4.2798,0;-2.8925,-4.8677,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;6.451,-1.6298,0;8.4173,-2.0485,0;-4.2179,-5.9875,0;-3.5367,-4.0961,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;9.3954,-2.2567,0;-4.5568,-6.9284,0;5.0234,.501,0;4.4313,1.3165,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;13.8247,-3.0628,0;14.5945,-4.2491,0;-3.1978,-3.1553,0;11.6603,-3.6244,0;10.6822,-3.4161,0;12.6383,-3.8326,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;9.7041,-3.2079,0;-3.9115,-7.6923,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-5.541,-7.1053,0;-4.2503,-8.6331,0;-.8675,1.5032,0;6.4217,-2.9528,0;6.9632,-.4096,0;7.8931,-3.2672,0;8.435,-.7218,0;-5.3575,-5.3147,0;-2.9111,-6.1959,0;-4.8487,-3.8988,0;-2.4002,-4.7807,0;.8679,2.0135,0;.8677,-.9978,0;4.4047,-1.6368,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;13.3356,-2.9586,0;14.3137,-3.1669,0;13.9288,-2.5737,0;14.6986,-3.7601,0;14.4904,-4.7381,0;15.0835,-4.3532,0;-3.6682,-2.9858,0;-2.7274,-3.3247,0;11.7644,-3.1353,0;11.5561,-4.1134,0;10.7863,-2.9271,0;10.5781,-3.9051,0;12.7425,-3.3436,0;12.5342,-4.3216,0;9.3694,-3.5793,0;-3.4194,-7.6038,0;-3.9277,-9.015,0;-3.0971,-1.4217,0;13.5123,-4.5299,0;
Duplicates	CHEMBL5196416_m1_p7;CHEMBL5222129_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p7.sdf