CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192285_m2_p7 (2534656)

Formula C₃₆H₅₀FN₇O₄

MW 663.84

InChIKey PLLGTIGWEAXLNW-ZUKBLBLVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 18

Unbranched_Chain 7

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 3.85

logP 3.7112

PSA 125.44

MR 196.267

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.91424

PM7_Total_Energy_ev -8032.40048

PM7_Electronic_Energy_ev -78390.14098

PM7_Dipole_Debye 35.67965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.491

PM7_LUMO_Energy_ev -4.676

PM7_COSMO_Area_square_ang 708.78

PM7_COSMO_Volue_cubic_ang 813.47

PM7_Electron_Affinity_ev 4.676

PM7_Ionization_Energy_ev 11.491

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -8.0835

PM7_Electronigativity_ev 8.0835

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 9.588110381511372

OPENEYE_Name 3-[[4-[(~{E})-[7-fluoro-6-[4-[8-(hydroxyamino)-8-oxo-octyl]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)CCCCCCCC(=O)NO)C(=O)NCCC[NH+](C)C

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

InChI 1/C36H48FN7O4/c1-41(2)16-8-15-38-35(46)27-12-10-26(11-13-27)23-28-14-18-44-34(28)39-31-25-32(30(37)24-29(31)36(44)47)43-21-19-42(20-22-43)17-7-5-3-4-6-9-33(45)40-48/h10-13,23-25,48H,3-9,14-22H2,1-2H3,(H,38,46)(H,40,45)/p+2/fC36H50FN7O4/h38,40-42H/q+2

InChI_3D 1S/C36H48FN7O4/c1-41(2)16-8-15-38-35(46)27-12-10-26(11-13-27)23-28-14-18-44-34(28)39-31-25-32(30(37)24-29(31)36(44)47)43-21-19-42(20-22-43)17-7-5-3-4-6-9-33(45)40-48/h10-13,23-25,48H,3-9,14-22H2,1-2H3,(H,38,46)(H,40,45)/p+2/b28-23+

AuxInfo 1/1/N:25,26,30,29,31,28,32,33,27,1,2,3,4,19,35,36,34,20,23,24,21,22,16,5,6,8,9,14,7,12,10,11,18,15,17,13,48,41,37,42,43,40,38,39,46,45,44,47/E:(1,2)(10,11)(12,13)(19,20)(21,22)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;s19;;;s21;s22;;;s18;s27;s28;s29;s30;s31;;s32;s33;s33;s10d15;s11s21s22;s13s15s20;s23s24s34;s17s35;s18;s25s26s36;d13;d17;d18;s42;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;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;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;6.451,-1.6298,0;8.4173,-2.0485,0;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;-5.5699,-9.7411,0;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;-5.231,-8.8003,0;-4.8922,-7.8594,0;-4.5533,-6.9186,0;-4.2144,-5.9778,0;-3.8755,-5.0369,0;-3.5367,-4.0961,0;11.6603,-3.6244,0;-3.1978,-3.1553,0;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;-4.9246,-10.505,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-6.5541,-9.918,0;-5.2634,-11.4458,0;-.8675,1.5032,0;6.4217,-2.9528,0;6.9632,-.4096,0;7.8931,-3.2672,0;8.435,-.7218,0;.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;-5.7015,-8.6308,0;-4.7606,-8.9697,0;-5.3626,-7.69,0;-4.4217,-8.0289,0;-5.0237,-6.7491,0;-4.0829,-7.088,0;-4.6848,-5.8083,0;-3.744,-6.1472,0;-4.346,-4.8675,0;-3.4051,-5.2064,0;-4.0071,-3.9267,0;-3.0663,-4.2655,0;11.7644,-3.1353,0;11.5561,-4.1134,0;-3.6682,-2.9858,0;-2.7274,-3.3247,0;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;-4.4325,-10.4165,0;-4.9408,-11.8277,0;-3.0971,-1.4217,0;13.5123,-4.5299,0;

Duplicates CHEMBL5192285_m2_p7;CHEMBL5222303_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p7.sdf

Formula	C₃₆H₅₀FN₇O₄
MW	663.84
InChIKey	PLLGTIGWEAXLNW-ZUKBLBLVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	18
Unbranched_Chain	7
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	3.85
logP	3.7112
PSA	125.44
MR	196.267
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.91424
PM7_Total_Energy_ev	-8032.40048
PM7_Electronic_Energy_ev	-78390.14098
PM7_Dipole_Debye	35.67965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.491
PM7_LUMO_Energy_ev	-4.676
PM7_COSMO_Area_square_ang	708.78
PM7_COSMO_Volue_cubic_ang	813.47
PM7_Electron_Affinity_ev	4.676
PM7_Ionization_Energy_ev	11.491
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-8.0835
PM7_Electronigativity_ev	8.0835
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	9.588110381511372
OPENEYE_Name	3-[[4-[(~{E})-[7-fluoro-6-[4-[8-(hydroxyamino)-8-oxo-octyl]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)CCCCCCCC(=O)NO)C(=O)NCCC[NH+](C)C
Canonical_SMILES	ONC(=O)CCCCCCC[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F
InChI	1/C36H48FN7O4/c1-41(2)16-8-15-38-35(46)27-12-10-26(11-13-27)23-28-14-18-44-34(28)39-31-25-32(30(37)24-29(31)36(44)47)43-21-19-42(20-22-43)17-7-5-3-4-6-9-33(45)40-48/h10-13,23-25,48H,3-9,14-22H2,1-2H3,(H,38,46)(H,40,45)/p+2/fC36H50FN7O4/h38,40-42H/q+2
InChI_3D	1S/C36H48FN7O4/c1-41(2)16-8-15-38-35(46)27-12-10-26(11-13-27)23-28-14-18-44-34(28)39-31-25-32(30(37)24-29(31)36(44)47)43-21-19-42(20-22-43)17-7-5-3-4-6-9-33(45)40-48/h10-13,23-25,48H,3-9,14-22H2,1-2H3,(H,38,46)(H,40,45)/p+2/b28-23+
AuxInfo	1/1/N:25,26,30,29,31,28,32,33,27,1,2,3,4,19,35,36,34,20,23,24,21,22,16,5,6,8,9,14,7,12,10,11,18,15,17,13,48,41,37,42,43,40,38,39,46,45,44,47/E:(1,2)(10,11)(12,13)(19,20)(21,22)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;s19;;;s21;s22;;;s18;s27;s28;s29;s30;s31;;s32;s33;s33;s10d15;s11s21s22;s13s15s20;s23s24s34;s17s35;s18;s25s26s36;d13;d17;d18;s42;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;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;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;6.451,-1.6298,0;8.4173,-2.0485,0;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;-5.5699,-9.7411,0;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;-5.231,-8.8003,0;-4.8922,-7.8594,0;-4.5533,-6.9186,0;-4.2144,-5.9778,0;-3.8755,-5.0369,0;-3.5367,-4.0961,0;11.6603,-3.6244,0;-3.1978,-3.1553,0;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;-4.9246,-10.505,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-6.5541,-9.918,0;-5.2634,-11.4458,0;-.8675,1.5032,0;6.4217,-2.9528,0;6.9632,-.4096,0;7.8931,-3.2672,0;8.435,-.7218,0;.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;-5.7015,-8.6308,0;-4.7606,-8.9697,0;-5.3626,-7.69,0;-4.4217,-8.0289,0;-5.0237,-6.7491,0;-4.0829,-7.088,0;-4.6848,-5.8083,0;-3.744,-6.1472,0;-4.346,-4.8675,0;-3.4051,-5.2064,0;-4.0071,-3.9267,0;-3.0663,-4.2655,0;11.7644,-3.1353,0;11.5561,-4.1134,0;-3.6682,-2.9858,0;-2.7274,-3.3247,0;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;-4.4325,-10.4165,0;-4.9408,-11.8277,0;-3.0971,-1.4217,0;13.5123,-4.5299,0;
Duplicates	CHEMBL5192285_m2_p7;CHEMBL5222303_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p7.sdf