CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193295_p0_t0 (2535781)

Formula C₃₁H₃₁N₅O₆

MW 569.62

InChIKey CWEYYPQCDLLEHF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 4.4627

PSA 146.24

MR 166.682

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.18204

PM7_Total_Energy_ev -6923.70568

PM7_Electronic_Energy_ev -63899.77201

PM7_Dipole_Debye 4.38656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -2.025

PM7_COSMO_Area_square_ang 585.06

PM7_COSMO_Volue_cubic_ang 665.01

PM7_Electron_Affinity_ev 2.025

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 4.296930496668685

OPENEYE_Name 1-(m-tolylmethyl)-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-~{N}-(2-piperazin-1-ylethyl)quinoline-3-carboxamide

SMILES c1cc(cc(c1)Cn2c3ccc(cc3c(=O)c(c2)C(=O)NCCN4CCNCC4)C(=O)C=Cc5ccc(o5)[N+](=O)[O-])C

Canonical_SMILES Cc1cccc(c1)Cn1cc(C(=O)NCCN2CCNCC2)c(=O)c2c1ccc(c2)C(=O)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C31H31N5O6/c1-21-3-2-4-22(17-21)19-35-20-26(31(39)33-13-16-34-14-11-32-12-15-34)30(38)25-18-23(5-8-27(25)35)28(37)9-6-24-7-10-29(42-24)36(40)41/h2-10,17-18,20,32H,11-16,19H2,1H3,(H,33,39)/f/h33H

InChI_3D 1S/C31H32N5O6/c1-21-3-2-4-22(17-21)19-35-20-26(31(39)33-13-16-34-14-11-32-12-15-34)30(38)25-18-23(5-8-27(25)35)28(37)9-6-24-7-10-29(42-24)36(40)41/h2-10,17-18,20,32H,11-16,19H2,1H3,(H,33,39)(H,40,41)/b9-6+

AuxInfo 1/1/N:28,1,3,4,2,20,6,5,21,7,24,25,31,26,27,30,9,8,29,17,12,13,11,15,10,19,14,22,16,18,23,32,35,34,33,36,39,38,40,37,41,42/E:(11,12)(14,15)(40,41)/F:m/E:m/CRV:36.5/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;;;s8;s2d8;s3d9;d4s9;s5d10;d6;d7;;s10;d17s18;s15;w20;s11s21;s19;;;s24;s25;s12;s13;;s30;s24s25;s14s17s29;s26s27s30;s23s31;s16;s36;d18;d22;d23;d36;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:1.7552,5.0279,0;0,1.0089,0;2.6242,5.5229,0;1.7523,4.0227,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;3.4873,4.0177,0;1.7371,0,0;;3.4902,5.0229,0;2.6183,3.5125,0;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.3437,-.5122,0;8.6699,-3.044,0;9.5457,-1.5465,0;7.8023,-2.5365,0;8.6781,-1.039,0;4.357,5.5216,0;2.6154,2.5125,0;6.9389,-1.0267,0;6.0757,-.5219,0;9.5374,-2.5464,0;2.6125,1.5125,0;7.8021,-1.5316,0;5.2125,-.017,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.6309,1.0351,0;-4.3762,-.4161,0;1.3233,5.2798,0;-.4338,1.2576,0;2.6256,6.0229,0;1.3178,3.7753,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9203,3.7677,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;8.9899,-3.4282,0;8.3467,-3.4255,0;9.7198,-1.0778,0;10.0375,-1.637,0;7.6296,-3.0057,0;7.3101,-2.4488,0;8.3604,-.653,0;9.0024,-.6585,0;4.1076,5.955,0;4.6064,5.0882,0;4.7904,5.771,0;2.1154,2.514,0;3.1154,2.511,0;7.1914,-.5951,0;6.6865,-1.4583,0;5.8233,-.9535,0;6.3282,-.0903,0;9.969,-2.7989,0;5.2153,.483,0;

Duplicates CHEMBL5193295_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t0.sdf

Formula	C₃₁H₃₁N₅O₆
MW	569.62
InChIKey	CWEYYPQCDLLEHF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	4.4627
PSA	146.24
MR	166.682
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.18204
PM7_Total_Energy_ev	-6923.70568
PM7_Electronic_Energy_ev	-63899.77201
PM7_Dipole_Debye	4.38656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-2.025
PM7_COSMO_Area_square_ang	585.06
PM7_COSMO_Volue_cubic_ang	665.01
PM7_Electron_Affinity_ev	2.025
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	4.296930496668685
OPENEYE_Name	1-(m-tolylmethyl)-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-~{N}-(2-piperazin-1-ylethyl)quinoline-3-carboxamide
SMILES	c1cc(cc(c1)Cn2c3ccc(cc3c(=O)c(c2)C(=O)NCCN4CCNCC4)C(=O)C=Cc5ccc(o5)[N+](=O)[O-])C
Canonical_SMILES	Cc1cccc(c1)Cn1cc(C(=O)NCCN2CCNCC2)c(=O)c2c1ccc(c2)C(=O)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C31H31N5O6/c1-21-3-2-4-22(17-21)19-35-20-26(31(39)33-13-16-34-14-11-32-12-15-34)30(38)25-18-23(5-8-27(25)35)28(37)9-6-24-7-10-29(42-24)36(40)41/h2-10,17-18,20,32H,11-16,19H2,1H3,(H,33,39)/f/h33H
InChI_3D	1S/C31H32N5O6/c1-21-3-2-4-22(17-21)19-35-20-26(31(39)33-13-16-34-14-11-32-12-15-34)30(38)25-18-23(5-8-27(25)35)28(37)9-6-24-7-10-29(42-24)36(40)41/h2-10,17-18,20,32H,11-16,19H2,1H3,(H,33,39)(H,40,41)/b9-6+
AuxInfo	1/1/N:28,1,3,4,2,20,6,5,21,7,24,25,31,26,27,30,9,8,29,17,12,13,11,15,10,19,14,22,16,18,23,32,35,34,33,36,39,38,40,37,41,42/E:(11,12)(14,15)(40,41)/F:m/E:m/CRV:36.5/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;;;s8;s2d8;s3d9;d4s9;s5d10;d6;d7;;s10;d17s18;s15;w20;s11s21;s19;;;s24;s25;s12;s13;;s30;s24s25;s14s17s29;s26s27s30;s23s31;s16;s36;d18;d22;d23;d36;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:1.7552,5.0279,0;0,1.0089,0;2.6242,5.5229,0;1.7523,4.0227,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;3.4873,4.0177,0;1.7371,0,0;;3.4902,5.0229,0;2.6183,3.5125,0;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.3437,-.5122,0;8.6699,-3.044,0;9.5457,-1.5465,0;7.8023,-2.5365,0;8.6781,-1.039,0;4.357,5.5216,0;2.6154,2.5125,0;6.9389,-1.0267,0;6.0757,-.5219,0;9.5374,-2.5464,0;2.6125,1.5125,0;7.8021,-1.5316,0;5.2125,-.017,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.6309,1.0351,0;-4.3762,-.4161,0;1.3233,5.2798,0;-.4338,1.2576,0;2.6256,6.0229,0;1.3178,3.7753,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9203,3.7677,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;8.9899,-3.4282,0;8.3467,-3.4255,0;9.7198,-1.0778,0;10.0375,-1.637,0;7.6296,-3.0057,0;7.3101,-2.4488,0;8.3604,-.653,0;9.0024,-.6585,0;4.1076,5.955,0;4.6064,5.0882,0;4.7904,5.771,0;2.1154,2.514,0;3.1154,2.511,0;7.1914,-.5951,0;6.6865,-1.4583,0;5.8233,-.9535,0;6.3282,-.0903,0;9.969,-2.7989,0;5.2153,.483,0;
Duplicates	CHEMBL5193295_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t0.sdf