CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192285_m2_p0 (2534655)

Formula C₃₆H₄₈FN₇O₄

MW 661.82

InChIKey PLLGTIGWEAXLNW-OMTDIAJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.85

logP 4.9141

PSA 123.04

MR 194.046

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.13439

PM7_Total_Energy_ev -8018.70306

PM7_Electronic_Energy_ev -77126.90006

PM7_Dipole_Debye 5.57048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 714.35

PM7_COSMO_Volue_cubic_ang 810.59

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 3.135765599565925

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-4-[(~{E})-[7-fluoro-6-[4-[8-(hydroxyamino)-8-oxo-octyl]piperazin-1-yl]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide

SMILES c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)N5CCN(CC5)CCCCCCCC(=O)NO)C(=O)NCCCN(C)C

Canonical_SMILES ONC(=O)CCCCCCCN1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(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)/f/h38,40H

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)/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:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;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;1.0508,-5.3591,0;-9.5273,-5.5186,0;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;5.5805,-8.0944,0;5.9412,-6.4004,0;-8.662,-5.0174,0;-7.7967,-4.5162,0;-6.9313,-4.0149,0;-6.066,-3.5137,0;-5.2007,-3.0125,0;-4.3354,-2.5113,0;3.3157,-6.7268,0;-3.4701,-2.01,0;2.3376,-6.5185,0;4.2937,-6.935,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;1.3595,-6.3103,0;-9.5259,-6.5186,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-10.394,-5.0199,0;-10.3912,-7.0199,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;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;5.1049,-8.2488,0;6.0561,-7.9401,0;5.7348,-8.57,0;6.3127,-6.735,0;5.5697,-6.0657,0;6.2759,-6.0289,0;-8.9126,-4.5848,0;-8.4114,-5.4501,0;-8.0473,-4.0835,0;-7.546,-4.9488,0;-7.182,-3.5823,0;-6.6807,-4.4476,0;-6.3166,-3.0811,0;-5.8154,-3.9464,0;-5.4513,-2.5798,0;-4.9501,-3.4451,0;-4.586,-2.0786,0;-4.0848,-2.9439,0;3.2115,-7.2158,0;3.4198,-6.2377,0;-3.7207,-1.5774,0;-3.2195,-2.4427,0;2.4417,-6.0295,0;2.2335,-7.0076,0;4.1896,-7.4241,0;4.3979,-6.446,0;1.0248,-6.6817,0;-9.0925,-6.768,0;-10.3905,-7.5199,0;

Duplicates CHEMBL5192285_m2_p0;CHEMBL5222303_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p0.sdf

Formula	C₃₆H₄₈FN₇O₄
MW	661.82
InChIKey	PLLGTIGWEAXLNW-OMTDIAJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.85
logP	4.9141
PSA	123.04
MR	194.046
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.13439
PM7_Total_Energy_ev	-8018.70306
PM7_Electronic_Energy_ev	-77126.90006
PM7_Dipole_Debye	5.57048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	714.35
PM7_COSMO_Volue_cubic_ang	810.59
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	3.135765599565925
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-[(~{E})-[7-fluoro-6-[4-[8-(hydroxyamino)-8-oxo-octyl]piperazin-1-yl]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide
SMILES	c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)N5CCN(CC5)CCCCCCCC(=O)NO)C(=O)NCCCN(C)C
Canonical_SMILES	ONC(=O)CCCCCCCN1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(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)/f/h38,40H
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)/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:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;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;1.0508,-5.3591,0;-9.5273,-5.5186,0;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;5.5805,-8.0944,0;5.9412,-6.4004,0;-8.662,-5.0174,0;-7.7967,-4.5162,0;-6.9313,-4.0149,0;-6.066,-3.5137,0;-5.2007,-3.0125,0;-4.3354,-2.5113,0;3.3157,-6.7268,0;-3.4701,-2.01,0;2.3376,-6.5185,0;4.2937,-6.935,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;1.3595,-6.3103,0;-9.5259,-6.5186,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-10.394,-5.0199,0;-10.3912,-7.0199,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;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;5.1049,-8.2488,0;6.0561,-7.9401,0;5.7348,-8.57,0;6.3127,-6.735,0;5.5697,-6.0657,0;6.2759,-6.0289,0;-8.9126,-4.5848,0;-8.4114,-5.4501,0;-8.0473,-4.0835,0;-7.546,-4.9488,0;-7.182,-3.5823,0;-6.6807,-4.4476,0;-6.3166,-3.0811,0;-5.8154,-3.9464,0;-5.4513,-2.5798,0;-4.9501,-3.4451,0;-4.586,-2.0786,0;-4.0848,-2.9439,0;3.2115,-7.2158,0;3.4198,-6.2377,0;-3.7207,-1.5774,0;-3.2195,-2.4427,0;2.4417,-6.0295,0;2.2335,-7.0076,0;4.1896,-7.4241,0;4.3979,-6.446,0;1.0248,-6.6817,0;-9.0925,-6.768,0;-10.3905,-7.5199,0;
Duplicates	CHEMBL5192285_m2_p0;CHEMBL5222303_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192285_m2_p0.sdf