CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196545_p7 (2539347)

Formula C₃₀H₃₄FN₅O₆

MW 579.63

InChIKey JJJSRCVUXOWIBT-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.78

logP 4.1169

PSA 126.9

MR 164.717

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.85904

PM7_Total_Energy_ev -7306.04559

PM7_Electronic_Energy_ev -71348.66018

PM7_Dipole_Debye 51.55063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.545

PM7_LUMO_Energy_ev -1.843

PM7_COSMO_Area_square_ang 559.24

PM7_COSMO_Volue_cubic_ang 683.22

PM7_Electron_Affinity_ev 1.843

PM7_Ionization_Energy_ev 6.545

PM7_Energy_Gap_ev 4.702

PM7_Global_Hardness_ev 2.351

PM7_Global_Softness_ev 0.42535091450446616

PM7_Chemical_Potential_ev -4.194

PM7_Electronigativity_ev 4.194

PM7_Back_Donation_Energy_ev -0.58775

PM7_Electrophilicity_ev 3.7408838792003403

OPENEYE_Name 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(3~{Z})-3-[(4-methoxybenzoyl)hydrazono]butyl]piperazin-4-ium-1-yl]-4-oxo-quinoline-3-carboxylate

SMILES c1cc(ccc1C(=O)NN=C(C)CC[NH+]2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)[O-])OC)OC

Canonical_SMILES COc1c(N2CC[NH+](CC2)CC/C(=NNC(=O)c2ccc(cc2)OC)/C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C30H34FN5O6/c1-18(32-33-29(38)19-4-8-21(41-2)9-5-19)10-11-34-12-14-35(15-13-34)26-24(31)16-22-25(28(26)42-3)36(20-6-7-20)17-23(27(22)37)30(39)40/h4-5,8-9,16-17,20H,6-7,10-15H2,1-3H3,(H,33,38)(H,39,40)/f/h33-34H

InChI_3D 1S/C30H34FN5O6/c1-18(32-33-29(38)19-4-8-21(41-2)9-5-19)10-11-34-12-14-35(15-13-34)26-24(31)16-22-25(28(26)42-3)36(20-6-7-20)17-23(27(22)37)30(39)40/h4-5,8-9,16-17,20H,6-7,10-15H2,1-3H3,(H,33,38)(H,39,40)/p+1/b32-18-

AuxInfo 1/1/N:26,27,28,1,2,19,20,3,4,29,30,23,24,21,22,5,13,18,7,25,10,6,15,12,8,9,14,11,16,17,42,31,35,34,33,32,36,37,38,39,40,41/E:(4,5)(6,7)(8,9)(12,13)(14,15)(39,40)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s6;;s3d4;d8s9;s5d9;;s6;d13s14;s7;s15;;;s19;;;s21;s22;s19s20;s18;;;s18;s29;w18;s8s13s25;s9s21s22;s23s24s30;s16s31;d14;d16;d17;s17;s10s27;s11s28;s12;s1;s2;s3;s4;s5;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s34;/rC:-10.2389,.7353,0;-9.9292,-.9719,0;-11.2279,.5559,0;-10.9183,-1.1512,0;.8707,-.4993,0;1.7371,0,0;-9.5945,-.0295,0;1.7414,1.0089,0;0,1.0089,0;-11.5727,-.3883,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-8.6106,.149,0;4.3437,-.5122,0;-6.9518,2.2101,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-7.5983,2.973,0;-13.2031,.1962,0;.0047,3.7685,0;-5.9678,2.3886,0;-4.9839,2.567,0;-7.2892,1.2688,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;-8.2732,1.0903,0;2.5983,-1.5053,0;-7.9641,-.6139,0;4.3381,-1.5121,0;5.2125,-.017,0;-12.5566,-.5667,0;.8707,3.2685,0;-.8653,-.5013,0;-10.0695,1.2057,0;-9.6054,-1.3528,0;-11.5501,.9383,0;-11.0856,-1.6224,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-7.9798,2.6498,0;-7.2169,3.2963,0;-7.9216,3.3545,0;-12.8217,.5194,0;-13.5846,-.1271,0;-13.5264,.5776,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-6.0571,2.8806,0;-5.8786,1.8966,0;-5.0731,3.059,0;-4.8947,2.0751,0;-8.5964,1.4718,0;-3.4335,3.349,0;

Duplicates CHEMBL5196545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196545_p7.sdf

Formula	C₃₀H₃₄FN₅O₆
MW	579.63
InChIKey	JJJSRCVUXOWIBT-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.78
logP	4.1169
PSA	126.9
MR	164.717
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.85904
PM7_Total_Energy_ev	-7306.04559
PM7_Electronic_Energy_ev	-71348.66018
PM7_Dipole_Debye	51.55063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.545
PM7_LUMO_Energy_ev	-1.843
PM7_COSMO_Area_square_ang	559.24
PM7_COSMO_Volue_cubic_ang	683.22
PM7_Electron_Affinity_ev	1.843
PM7_Ionization_Energy_ev	6.545
PM7_Energy_Gap_ev	4.702
PM7_Global_Hardness_ev	2.351
PM7_Global_Softness_ev	0.42535091450446616
PM7_Chemical_Potential_ev	-4.194
PM7_Electronigativity_ev	4.194
PM7_Back_Donation_Energy_ev	-0.58775
PM7_Electrophilicity_ev	3.7408838792003403
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(3~{Z})-3-[(4-methoxybenzoyl)hydrazono]butyl]piperazin-4-ium-1-yl]-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(ccc1C(=O)NN=C(C)CC[NH+]2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)[O-])OC)OC
Canonical_SMILES	COc1c(N2CC[NH+](CC2)CC/C(=NNC(=O)c2ccc(cc2)OC)/C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C30H34FN5O6/c1-18(32-33-29(38)19-4-8-21(41-2)9-5-19)10-11-34-12-14-35(15-13-34)26-24(31)16-22-25(28(26)42-3)36(20-6-7-20)17-23(27(22)37)30(39)40/h4-5,8-9,16-17,20H,6-7,10-15H2,1-3H3,(H,33,38)(H,39,40)/f/h33-34H
InChI_3D	1S/C30H34FN5O6/c1-18(32-33-29(38)19-4-8-21(41-2)9-5-19)10-11-34-12-14-35(15-13-34)26-24(31)16-22-25(28(26)42-3)36(20-6-7-20)17-23(27(22)37)30(39)40/h4-5,8-9,16-17,20H,6-7,10-15H2,1-3H3,(H,33,38)(H,39,40)/p+1/b32-18-
AuxInfo	1/1/N:26,27,28,1,2,19,20,3,4,29,30,23,24,21,22,5,13,18,7,25,10,6,15,12,8,9,14,11,16,17,42,31,35,34,33,32,36,37,38,39,40,41/E:(4,5)(6,7)(8,9)(12,13)(14,15)(39,40)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s6;;s3d4;d8s9;s5d9;;s6;d13s14;s7;s15;;;s19;;;s21;s22;s19s20;s18;;;s18;s29;w18;s8s13s25;s9s21s22;s23s24s30;s16s31;d14;d16;d17;s17;s10s27;s11s28;s12;s1;s2;s3;s4;s5;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s34;/rC:-10.2389,.7353,0;-9.9292,-.9719,0;-11.2279,.5559,0;-10.9183,-1.1512,0;.8707,-.4993,0;1.7371,0,0;-9.5945,-.0295,0;1.7414,1.0089,0;0,1.0089,0;-11.5727,-.3883,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-8.6106,.149,0;4.3437,-.5122,0;-6.9518,2.2101,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-7.5983,2.973,0;-13.2031,.1962,0;.0047,3.7685,0;-5.9678,2.3886,0;-4.9839,2.567,0;-7.2892,1.2688,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;-8.2732,1.0903,0;2.5983,-1.5053,0;-7.9641,-.6139,0;4.3381,-1.5121,0;5.2125,-.017,0;-12.5566,-.5667,0;.8707,3.2685,0;-.8653,-.5013,0;-10.0695,1.2057,0;-9.6054,-1.3528,0;-11.5501,.9383,0;-11.0856,-1.6224,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-7.9798,2.6498,0;-7.2169,3.2963,0;-7.9216,3.3545,0;-12.8217,.5194,0;-13.5846,-.1271,0;-13.5264,.5776,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-6.0571,2.8806,0;-5.8786,1.8966,0;-5.0731,3.059,0;-4.8947,2.0751,0;-8.5964,1.4718,0;-3.4335,3.349,0;
Duplicates	CHEMBL5196545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196545_p7.sdf