CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191219_p7 (2533515)

Formula C₃₁H₃₄N₃O₄

MW 512.63

InChIKey OOEUJMIDERQBAZ-KQEFHHCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.6205

PSA 93.71

MR 152

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.11821

PM7_Total_Energy_ev -5999.14333

PM7_Electronic_Energy_ev -56331.93279

PM7_Dipole_Debye 4.65836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 542.32

PM7_COSMO_Volue_cubic_ang 632.38

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.8765

PM7_Electronigativity_ev 7.8765

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 8.12776788287698

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[2-[1-[(3,7,8-trimethyl-4,5-dioxo-benzo[g]benzofuran-2-yl)methyl]piperidin-1-ium-4-yl]ethyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)NCCC2CC[NH+](CC2)Cc3c(c4c(o3)-c5cc(c(cc5C(=O)C4=O)C)C)C

Canonical_SMILES O=C(/C=C/c1cccnc1)NCC[C@@H]1CC[N@H+](CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2cc(C)c(c1)C

InChI 1/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/p+1/fC31H34N3O4/h33-34H/q+1

InChI_3D 1S/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/p+1/b7-6+

AuxInfo 1/1/N:27,26,28,1,2,18,19,30,21,22,5,31,23,24,4,3,6,29,12,11,13,25,10,8,7,15,20,9,16,17,14,32,34,33,37,35,36,38/E:(9,10)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;;s2d6;s3;s4d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;;;s21;s22;s21s22;s11;s12;s13;s15;s25;s30;d5s6;s23s24s29;s20s31;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:-.8675,.4975,0;;8.7116,-9.8397,0;10.7228,-9.8302,0;-.8675,1.5027,0;.8675,1.5027,0;9.2154,-8.9694,0;10.2209,-8.9634,0;9.2074,-7.2326,0;.8675,.4975,0;9.2235,-10.7052,0;10.2291,-10.7005,0;8.5318,-6.4844,0;8.7045,-8.1064,0;7.6113,-6.8957,0;10.7158,-8.0943,0;10.2106,-7.2257,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.1764,-4.18,0;4.5457,-4.7727,0;6.5197,-5.1248,0;4.889,-5.7174,0;5.1911,-4.0088,0;8.7301,-11.575,0;10.7344,-11.5634,0;8.7384,-5.5059,0;6.7445,-6.397,0;4.3258,-3.5075,0;3.4605,-3.0063,0;0,2.0104,0;5.8778,-5.8983,0;2.5952,-2.505,0;11.7158,-8.0898,0;10.7062,-6.3572,0;3.4634,-1.0063,0;7.7183,-7.8982,0;-1.3001,.2469,0;0,-.5,0;8.2116,-9.842,0;11.2228,-9.828,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;6.1756,-3.68,0;6.6687,-4.093,0;4.1123,-5.022,0;4.2252,-4.3889,0;6.9523,-4.8741,0;6.8424,-5.5067,0;4.8868,-6.2174,0;4.3964,-5.803,0;5.3619,-3.5388,0;9.165,-11.8217,0;8.2952,-11.3283,0;8.4834,-12.0099,0;11.1658,-11.3108,0;10.3029,-11.8161,0;10.987,-11.9949,0;8.2491,-5.4027,0;9.2276,-5.6092,0;8.8416,-5.0167,0;6.4952,-6.8304,0;6.9939,-5.9636,0;4.5764,-3.0749,0;4.0752,-3.9402,0;3.7111,-2.5736,0;3.2099,-3.4389,0;2.1618,-2.7544,0;5.7056,-6.3677,0;

Duplicates CHEMBL5191219_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p7.sdf

Formula	C₃₁H₃₄N₃O₄
MW	512.63
InChIKey	OOEUJMIDERQBAZ-KQEFHHCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.6205
PSA	93.71
MR	152
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.11821
PM7_Total_Energy_ev	-5999.14333
PM7_Electronic_Energy_ev	-56331.93279
PM7_Dipole_Debye	4.65836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	542.32
PM7_COSMO_Volue_cubic_ang	632.38
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.8765
PM7_Electronigativity_ev	7.8765
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	8.12776788287698
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[2-[1-[(3,7,8-trimethyl-4,5-dioxo-benzo[g]benzofuran-2-yl)methyl]piperidin-1-ium-4-yl]ethyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)NCCC2CC[NH+](CC2)Cc3c(c4c(o3)-c5cc(c(cc5C(=O)C4=O)C)C)C
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCC[C@@H]1CC[N@H+](CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2cc(C)c(c1)C
InChI	1/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/p+1/fC31H34N3O4/h33-34H/q+1
InChI_3D	1S/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/p+1/b7-6+
AuxInfo	1/1/N:27,26,28,1,2,18,19,30,21,22,5,31,23,24,4,3,6,29,12,11,13,25,10,8,7,15,20,9,16,17,14,32,34,33,37,35,36,38/E:(9,10)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;;s2d6;s3;s4d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;;;s21;s22;s21s22;s11;s12;s13;s15;s25;s30;d5s6;s23s24s29;s20s31;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:-.8675,.4975,0;;8.7116,-9.8397,0;10.7228,-9.8302,0;-.8675,1.5027,0;.8675,1.5027,0;9.2154,-8.9694,0;10.2209,-8.9634,0;9.2074,-7.2326,0;.8675,.4975,0;9.2235,-10.7052,0;10.2291,-10.7005,0;8.5318,-6.4844,0;8.7045,-8.1064,0;7.6113,-6.8957,0;10.7158,-8.0943,0;10.2106,-7.2257,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.1764,-4.18,0;4.5457,-4.7727,0;6.5197,-5.1248,0;4.889,-5.7174,0;5.1911,-4.0088,0;8.7301,-11.575,0;10.7344,-11.5634,0;8.7384,-5.5059,0;6.7445,-6.397,0;4.3258,-3.5075,0;3.4605,-3.0063,0;0,2.0104,0;5.8778,-5.8983,0;2.5952,-2.505,0;11.7158,-8.0898,0;10.7062,-6.3572,0;3.4634,-1.0063,0;7.7183,-7.8982,0;-1.3001,.2469,0;0,-.5,0;8.2116,-9.842,0;11.2228,-9.828,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;6.1756,-3.68,0;6.6687,-4.093,0;4.1123,-5.022,0;4.2252,-4.3889,0;6.9523,-4.8741,0;6.8424,-5.5067,0;4.8868,-6.2174,0;4.3964,-5.803,0;5.3619,-3.5388,0;9.165,-11.8217,0;8.2952,-11.3283,0;8.4834,-12.0099,0;11.1658,-11.3108,0;10.3029,-11.8161,0;10.987,-11.9949,0;8.2491,-5.4027,0;9.2276,-5.6092,0;8.8416,-5.0167,0;6.4952,-6.8304,0;6.9939,-5.9636,0;4.5764,-3.0749,0;4.0752,-3.9402,0;3.7111,-2.5736,0;3.2099,-3.4389,0;2.1618,-2.7544,0;5.7056,-6.3677,0;
Duplicates	CHEMBL5191219_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p7.sdf