CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194009_m1_p7 (2536569)

Formula C₃₁H₄₀FN₆O₄

MW 579.69

InChIKey ZVAJHCGSHAGKOD-BWNVIIDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 3.4669

PSA 129.79

MR 163.543

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.42801

PM7_Total_Energy_ev -7104.54304

PM7_Electronic_Energy_ev -63828.25997

PM7_Dipole_Debye 51.90946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 625.18

PM7_COSMO_Volue_cubic_ang 700.88

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 6.006

PM7_Global_Hardness_ev 3.003

PM7_Global_Softness_ev 0.333000333000333

PM7_Chemical_Potential_ev -6.726

PM7_Electronigativity_ev 6.726

PM7_Back_Donation_Energy_ev -0.75075

PM7_Electrophilicity_ev 7.532313686313686

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

Canonical_SMILES ONC(=O)CCCCCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F

InChI 1/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/p+1/fC31H40FN6O4/h34,36-37H/q+1

InChI_3D 1S/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/p+1/b23-18+

AuxInfo 1/1/N:21,22,25,26,24,27,28,23,1,2,3,4,19,29,30,31,20,16,5,6,8,9,14,7,12,10,11,18,15,17,13,42,34,35,32,36,37,33,40,39,38,41/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;s19;;;s18;s23;s24;s25;s26;;s27;s28;s28;s10d15;s13s15s20;s11s29;s17s30;s18;s21s22s31;d13;d17;d18;s36;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;s41;s37;/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;-6.9325,2.9902,0;5.0234,.501,0;4.4313,1.3165,0;13.8247,-3.0628,0;14.5945,-4.2491,0;-6.0657,2.4914,0;-5.199,1.9926,0;-4.3323,1.4938,0;-3.4655,.9951,0;-2.5988,.4963,0;11.6603,-3.6244,0;-1.732,-.0025,0;10.6822,-3.4161,0;12.6383,-3.8326,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8653,-.5012,0;9.7041,-3.2079,0;-6.9339,3.9902,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-7.7978,2.4889,0;-7.8006,4.4889,0;-.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;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;-6.3151,2.058,0;-5.8163,2.9248,0;-5.4484,1.5593,0;-4.9496,2.426,0;-4.5816,1.0605,0;-4.0829,1.9272,0;-3.7149,.5617,0;-3.2161,1.4284,0;-2.8482,.0629,0;-2.3494,.9297,0;11.7644,-3.1353,0;11.5561,-4.1134,0;-1.9814,-.4358,0;-1.4827,.4309,0;10.7863,-2.9271,0;10.5781,-3.9051,0;12.7425,-3.3436,0;12.5342,-4.3216,0;-.8646,-1.0012,0;9.3694,-3.5793,0;-6.5012,4.2408,0;-7.8013,4.9889,0;13.5123,-4.5299,0;

Duplicates CHEMBL5194009_m1_p7;CHEMBL5222399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p7.sdf

Formula	C₃₁H₄₀FN₆O₄
MW	579.69
InChIKey	ZVAJHCGSHAGKOD-BWNVIIDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	3.4669
PSA	129.79
MR	163.543
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.42801
PM7_Total_Energy_ev	-7104.54304
PM7_Electronic_Energy_ev	-63828.25997
PM7_Dipole_Debye	51.90946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	625.18
PM7_COSMO_Volue_cubic_ang	700.88
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	6.006
PM7_Global_Hardness_ev	3.003
PM7_Global_Softness_ev	0.333000333000333
PM7_Chemical_Potential_ev	-6.726
PM7_Electronigativity_ev	6.726
PM7_Back_Donation_Energy_ev	-0.75075
PM7_Electrophilicity_ev	7.532313686313686
OPENEYE_Name	3-[[4-[(~{E})-[7-fluoro-6-[[7-(hydroxyamino)-7-oxo-heptyl]amino]-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)NCCCCCCC(=O)NO)C(=O)NCCC[NH+](C)C
Canonical_SMILES	ONC(=O)CCCCCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCC[NH+](C)C)/CCn3c(=O)c2cc1F
InChI	1/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/p+1/fC31H40FN6O4/h34,36-37H/q+1
InChI_3D	1S/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/p+1/b23-18+
AuxInfo	1/1/N:21,22,25,26,24,27,28,23,1,2,3,4,19,29,30,31,20,16,5,6,8,9,14,7,12,10,11,18,15,17,13,42,34,35,32,36,37,33,40,39,38,41/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;s19;;;s18;s23;s24;s25;s26;;s27;s28;s28;s10d15;s13s15s20;s11s29;s17s30;s18;s21s22s31;d13;d17;d18;s36;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;s41;s37;/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;-6.9325,2.9902,0;5.0234,.501,0;4.4313,1.3165,0;13.8247,-3.0628,0;14.5945,-4.2491,0;-6.0657,2.4914,0;-5.199,1.9926,0;-4.3323,1.4938,0;-3.4655,.9951,0;-2.5988,.4963,0;11.6603,-3.6244,0;-1.732,-.0025,0;10.6822,-3.4161,0;12.6383,-3.8326,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8653,-.5012,0;9.7041,-3.2079,0;-6.9339,3.9902,0;13.6164,-4.0408,0;2.5999,2.5124,0;10.0648,-1.5138,0;-7.7978,2.4889,0;-7.8006,4.4889,0;-.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;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;-6.3151,2.058,0;-5.8163,2.9248,0;-5.4484,1.5593,0;-4.9496,2.426,0;-4.5816,1.0605,0;-4.0829,1.9272,0;-3.7149,.5617,0;-3.2161,1.4284,0;-2.8482,.0629,0;-2.3494,.9297,0;11.7644,-3.1353,0;11.5561,-4.1134,0;-1.9814,-.4358,0;-1.4827,.4309,0;10.7863,-2.9271,0;10.5781,-3.9051,0;12.7425,-3.3436,0;12.5342,-4.3216,0;-.8646,-1.0012,0;9.3694,-3.5793,0;-6.5012,4.2408,0;-7.8013,4.9889,0;13.5123,-4.5299,0;
Duplicates	CHEMBL5194009_m1_p7;CHEMBL5222399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p7.sdf