CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193295_p0_t1 (2535782)

Formula C₃₁H₃₂N₅O₆

MW 570.62

InChIKey CWEYYPQCDLLEHF-YGXYPJHZNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.34

logP 4.7855

PSA 146.98

MR 169.225

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.25607

PM7_Total_Energy_ev -6930.93324

PM7_Electronic_Energy_ev -64419.89856

PM7_Dipole_Debye 43.37547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.791

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 586.62

PM7_COSMO_Volue_cubic_ang 670.93

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 10.791

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -7.254

PM7_Electronigativity_ev 7.254

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 7.438580152671756

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

SMILES c1cc(cc(c1)Cn2c3ccc(cc3c(=O)c(c2)C(=O)NCCN4CC[NH2+]CC4)C(=O)C=Cc5ccc(o5)N(=O)=O)C

Canonical_SMILES Cc1cccc(c1)Cn1cc(C(=O)NCCN2CC[NH2+]CC2)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)/p+1/fC31H32N5O6/h32-33H/q+1

InChI_3D 1S/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)/p+1/b9-6+

AuxInfo 1/1/N:28,1,3,4,2,20,6,5,21,7,26,27,31,24,25,30,9,8,29,17,12,13,11,15,10,19,14,22,16,18,23,36,34,33,32,35,38,37,39,40,41,42/E:(11,12)(14,15)(40,41)/F:m/E:m/CRV:36.5/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;;;s8;s2d8;s3d9;d4s9;s5d10;d6;d7;;s10;d17s18;s15;w20;s11s21;s19;;;s24;s25;s12;s13;;s30;s14s17s29;s24s25s30;s23s31;s16;s26s27;d18;d22;d23;d35;d35;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;s34;s36;s36;/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;8.6696,-1.0341,0;7.7938,-2.5315,0;9.5372,-1.5415,0;8.6614,-3.039,0;4.357,5.5216,0;2.6154,2.5125,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;7.8021,-1.5316,0;5.2125,-.017,0;-6.0434,.2258,0;9.5374,-2.5464,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.4505,-.6876,0;-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;8.3496,-.6498,0;8.9928,-.6525,0;7.6197,-3.0003,0;7.302,-2.441,0;9.7099,-1.0723,0;10.0294,-1.6292,0;8.9791,-3.425,0;8.3371,-3.4196,0;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;5.2153,.483,0;10.0301,-2.4614,0;9.7048,-3.0176,0;

Duplicates CHEMBL5193295_p0_t1;CHEMBL5193295_p7_t0;CHEMBL5193295_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t1.sdf

Formula	C₃₁H₃₂N₅O₆
MW	570.62
InChIKey	CWEYYPQCDLLEHF-YGXYPJHZNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.34
logP	4.7855
PSA	146.98
MR	169.225
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.25607
PM7_Total_Energy_ev	-6930.93324
PM7_Electronic_Energy_ev	-64419.89856
PM7_Dipole_Debye	43.37547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.791
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	586.62
PM7_COSMO_Volue_cubic_ang	670.93
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	10.791
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-7.254
PM7_Electronigativity_ev	7.254
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	7.438580152671756
OPENEYE_Name	1-(m-tolylmethyl)-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-~{N}-(2-piperazin-4-ium-1-ylethyl)quinoline-3-carboxamide
SMILES	c1cc(cc(c1)Cn2c3ccc(cc3c(=O)c(c2)C(=O)NCCN4CC[NH2+]CC4)C(=O)C=Cc5ccc(o5)N(=O)=O)C
Canonical_SMILES	Cc1cccc(c1)Cn1cc(C(=O)NCCN2CC[NH2+]CC2)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)/p+1/fC31H32N5O6/h32-33H/q+1
InChI_3D	1S/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)/p+1/b9-6+
AuxInfo	1/1/N:28,1,3,4,2,20,6,5,21,7,26,27,31,24,25,30,9,8,29,17,12,13,11,15,10,19,14,22,16,18,23,36,34,33,32,35,38,37,39,40,41,42/E:(11,12)(14,15)(40,41)/F:m/E:m/CRV:36.5/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;;;s8;s2d8;s3d9;d4s9;s5d10;d6;d7;;s10;d17s18;s15;w20;s11s21;s19;;;s24;s25;s12;s13;;s30;s14s17s29;s24s25s30;s23s31;s16;s26s27;d18;d22;d23;d35;d35;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;s34;s36;s36;/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;8.6696,-1.0341,0;7.7938,-2.5315,0;9.5372,-1.5415,0;8.6614,-3.039,0;4.357,5.5216,0;2.6154,2.5125,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;7.8021,-1.5316,0;5.2125,-.017,0;-6.0434,.2258,0;9.5374,-2.5464,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.4505,-.6876,0;-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;8.3496,-.6498,0;8.9928,-.6525,0;7.6197,-3.0003,0;7.302,-2.441,0;9.7099,-1.0723,0;10.0294,-1.6292,0;8.9791,-3.425,0;8.3371,-3.4196,0;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;5.2153,.483,0;10.0301,-2.4614,0;9.7048,-3.0176,0;
Duplicates	CHEMBL5193295_p0_t1;CHEMBL5193295_p7_t0;CHEMBL5193295_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193295_p0_t1.sdf