CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192913_m2_p7_t0 (2535361)

Formula C₃₈H₄₄FN₇O₄

MW 681.81

InChIKey RYLURPBSQVYSQE-VRFVEADENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 14

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 3.9

logP 3.584

PSA 125.44

MR 202.003

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.24384

PM7_Total_Energy_ev -8195.39222

PM7_Electronic_Energy_ev -80533.98716

PM7_Dipole_Debye 41.64543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.88

PM7_LUMO_Energy_ev -4.928

PM7_COSMO_Area_square_ang 703.14

PM7_COSMO_Volue_cubic_ang 815.22

PM7_Electron_Affinity_ev 4.928

PM7_Ionization_Energy_ev 11.88

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -8.404

PM7_Electronigativity_ev 8.404

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 10.15926582278481

OPENEYE_Name 3-[[4-[(~{E})-[7-fluoro-6-[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]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=CC(=O)NO)C(=O)NCCC[NH+](C)C

Canonical_SMILES ONC(=O)/C=C/c1ccc(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/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/p+2/fC38H44FN7O4/h40,42-44H/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/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/p+2/b13-10+,30-22+

AuxInfo 1/1/N:33,34,36,5,6,7,8,1,2,23,3,4,24,27,37,38,28,31,32,29,30,22,9,10,35,13,12,15,14,20,11,18,16,17,26,21,25,19,50,43,39,44,45,42,40,41,48,47,46,49/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)(20,21)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s5d6;s3d4;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;w23;s14;s24;s20;s27;;;s29;s30;;;s15;;s36;s36;s16d21;s17s29s30;s19s21s28;s31s32s35;s25s37;s26;s33s34s38;d19;d25;d26;s44;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s49;s42;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;-4.2179,-5.9875,0;8.4173,-2.0485,0;-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;-4.5568,-6.9284,0;-3.9115,-7.6923,0;9.3954,-2.2567,0;-4.2503,-8.6331,0;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;-3.605,-9.397,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-5.2346,-8.81,0;-3.9439,-10.3378,0;-.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;-5.0489,-7.0168,0;-3.4194,-7.6038,0;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;-3.1129,-9.3085,0;-3.6212,-10.7198,0;-3.0971,-1.4217,0;13.5123,-4.5299,0;

Duplicates CHEMBL5192913_m2_p7_t0;CHEMBL5222276_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p7_t0.sdf

Formula	C₃₈H₄₄FN₇O₄
MW	681.81
InChIKey	RYLURPBSQVYSQE-VRFVEADENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	14
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	3.9
logP	3.584
PSA	125.44
MR	202.003
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.24384
PM7_Total_Energy_ev	-8195.39222
PM7_Electronic_Energy_ev	-80533.98716
PM7_Dipole_Debye	41.64543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.88
PM7_LUMO_Energy_ev	-4.928
PM7_COSMO_Area_square_ang	703.14
PM7_COSMO_Volue_cubic_ang	815.22
PM7_Electron_Affinity_ev	4.928
PM7_Ionization_Energy_ev	11.88
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-8.404
PM7_Electronigativity_ev	8.404
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	10.15926582278481
OPENEYE_Name	3-[[4-[(~{E})-[7-fluoro-6-[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]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=CC(=O)NO)C(=O)NCCC[NH+](C)C
Canonical_SMILES	ONC(=O)/C=C/c1ccc(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/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/p+2/fC38H44FN7O4/h40,42-44H/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/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/p+2/b13-10+,30-22+
AuxInfo	1/1/N:33,34,36,5,6,7,8,1,2,23,3,4,24,27,37,38,28,31,32,29,30,22,9,10,35,13,12,15,14,20,11,18,16,17,26,21,25,19,50,43,39,44,45,42,40,41,48,47,46,49/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)(20,21)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s5d6;s3d4;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;w23;s14;s24;s20;s27;;;s29;s30;;;s15;;s36;s36;s16d21;s17s29s30;s19s21s28;s31s32s35;s25s37;s26;s33s34s38;d19;d25;d26;s44;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s49;s42;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;-4.2179,-5.9875,0;8.4173,-2.0485,0;-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;-4.5568,-6.9284,0;-3.9115,-7.6923,0;9.3954,-2.2567,0;-4.2503,-8.6331,0;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;-3.605,-9.397,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-5.2346,-8.81,0;-3.9439,-10.3378,0;-.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;-5.0489,-7.0168,0;-3.4194,-7.6038,0;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;-3.1129,-9.3085,0;-3.6212,-10.7198,0;-3.0971,-1.4217,0;13.5123,-4.5299,0;
Duplicates	CHEMBL5192913_m2_p7_t0;CHEMBL5222276_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p7_t0.sdf