CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192913_m2_p0_t1 (2535360)

Formula C₃₈H₄₄FN₇O₄

MW 681.81

InChIKey JRNRCOILICXZLD-RFUYJAJFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.12

logP 3.9001

PSA 122.61

MR 202.892

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 279.99632

PM7_Total_Energy_ev -8194.84743

PM7_Electronic_Energy_ev -81039.27046

PM7_Dipole_Debye 42.94845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.217

PM7_LUMO_Energy_ev -4.767

PM7_COSMO_Area_square_ang 700.4

PM7_COSMO_Volue_cubic_ang 820.59

PM7_Electron_Affinity_ev 4.767

PM7_Ionization_Energy_ev 12.217

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -8.492

PM7_Electronigativity_ev 8.492

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 9.679740134228188

OPENEYE_Name 3-[[4-[(~{E})-[7-fluoro-6-[4-[[4-(3-nitroso-3-oxo-propyl)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)CCC(=O)N=O)C(=O)NCCC[NH+](C)C

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)C[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F

InChI 1/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-9,11-12,22-24H,3,10,13-21,25H2,1-2H3,(H,40,48)/p+2/fC38H44FN7O4/h40,43-44H/q+2

InChI_3D 1S/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-9,11-12,22-24H,3,10,13-21,25H2,1-2H3,(H,40,48)/p+2/b30-22+

AuxInfo 1/1/N:31,32,36,5,6,7,8,1,2,33,3,4,35,25,37,38,26,29,30,27,28,22,9,10,34,14,12,15,13,20,11,18,16,17,24,21,23,19,50,43,39,40,45,44,41,42,48,47,46,49/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)(20,21)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;;s20;s25;;;s27;s28;;;s14;s15;s24s33;;s36;s36;s16d21;s24;s17s27s28;s19s21s26;s23s37;s29s30s34;s31s32s38;d19;d23;d24;d40;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;s37;s37;s38;s38;s43;s44;s45;/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;-5.2346,-8.81,0;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;-4.5568,-6.9284,0;-3.1978,-3.1553,0;-4.8957,-7.8692,0;11.6603,-3.6244,0;10.6822,-3.4161,0;12.6383,-3.8326,0;2.6037,-.4989,0;-4.5892,-9.5739,0;-.8653,-.5012,0;3.4726,1.0054,0;9.7041,-3.2079,0;-2.6048,-1.5088,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-6.2188,-8.987,0;-4.9281,-10.5148,0;-.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;-4.0864,-7.0978,0;-5.0272,-6.7589,0;-3.6682,-2.9858,0;-2.7274,-3.3247,0;-5.3661,-7.6998,0;-4.4253,-8.0386,0;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;-3.0971,-1.4217,0;13.5123,-4.5299,0;

Duplicates CHEMBL5192913_m2_p0_t1;CHEMBL5192913_m2_p7_t1;CHEMBL5222276_p0_t1;CHEMBL5222276_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t1.sdf

Formula	C₃₈H₄₄FN₇O₄
MW	681.81
InChIKey	JRNRCOILICXZLD-RFUYJAJFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.12
logP	3.9001
PSA	122.61
MR	202.892
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	279.99632
PM7_Total_Energy_ev	-8194.84743
PM7_Electronic_Energy_ev	-81039.27046
PM7_Dipole_Debye	42.94845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.217
PM7_LUMO_Energy_ev	-4.767
PM7_COSMO_Area_square_ang	700.4
PM7_COSMO_Volue_cubic_ang	820.59
PM7_Electron_Affinity_ev	4.767
PM7_Ionization_Energy_ev	12.217
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-8.492
PM7_Electronigativity_ev	8.492
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	9.679740134228188
OPENEYE_Name	3-[[4-[(~{E})-[7-fluoro-6-[4-[[4-(3-nitroso-3-oxo-propyl)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)CCC(=O)N=O)C(=O)NCCC[NH+](C)C
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)C[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F
InChI	1/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-9,11-12,22-24H,3,10,13-21,25H2,1-2H3,(H,40,48)/p+2/fC38H44FN7O4/h40,43-44H/q+2
InChI_3D	1S/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-9,11-12,22-24H,3,10,13-21,25H2,1-2H3,(H,40,48)/p+2/b30-22+
AuxInfo	1/1/N:31,32,36,5,6,7,8,1,2,33,3,4,35,25,37,38,26,29,30,27,28,22,9,10,34,14,12,15,13,20,11,18,16,17,24,21,23,19,50,43,39,40,45,44,41,42,48,47,46,49/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)(20,21)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;;s20;s25;;;s27;s28;;;s14;s15;s24s33;;s36;s36;s16d21;s24;s17s27s28;s19s21s26;s23s37;s29s30s34;s31s32s38;d19;d23;d24;d40;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;s37;s37;s38;s38;s43;s44;s45;/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;-5.2346,-8.81,0;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;-4.5568,-6.9284,0;-3.1978,-3.1553,0;-4.8957,-7.8692,0;11.6603,-3.6244,0;10.6822,-3.4161,0;12.6383,-3.8326,0;2.6037,-.4989,0;-4.5892,-9.5739,0;-.8653,-.5012,0;3.4726,1.0054,0;9.7041,-3.2079,0;-2.6048,-1.5088,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-6.2188,-8.987,0;-4.9281,-10.5148,0;-.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;-4.0864,-7.0978,0;-5.0272,-6.7589,0;-3.6682,-2.9858,0;-2.7274,-3.3247,0;-5.3661,-7.6998,0;-4.4253,-8.0386,0;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;-3.0971,-1.4217,0;13.5123,-4.5299,0;
Duplicates	CHEMBL5192913_m2_p0_t1;CHEMBL5192913_m2_p7_t1;CHEMBL5222276_p0_t1;CHEMBL5222276_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t1.sdf