CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192703 (2535124)

Formula C₃₀H₂₅N₃O₄

MW 491.55

InChIKey ZZLDPEBAHCUVIA-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.34

logP 6.0558

PSA 101.3

MR 143.215

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.70719

PM7_Total_Energy_ev -5760.30251

PM7_Electronic_Energy_ev -48251.94459

PM7_Dipole_Debye 4.20138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.936

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 519.04

PM7_COSMO_Volue_cubic_ang 581.78

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 7.936

PM7_Energy_Gap_ev 6.288

PM7_Global_Hardness_ev 3.144

PM7_Global_Softness_ev 0.31806615776081426

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.786

PM7_Electrophilicity_ev 3.6519185750636134

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[4-[(3,7,8-trimethyl-4,5-dioxo-benzo[g]benzofuran-2-yl)methylamino]phenyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)NCc3c(c4c(o3)-c5cc(c(cc5C(=O)C4=O)C)C)C

Canonical_SMILES O=C(Nc1ccc(cc1)NCc1oc2c(c1C)C(=O)C(=O)c1c2cc(C)c(c1)C)/C=C/c1cccnc1

InChI 1/C30H25N3O4/c1-17-13-23-24(14-18(17)2)30-27(29(36)28(23)35)19(3)25(37-30)16-32-21-7-9-22(10-8-21)33-26(34)11-6-20-5-4-12-31-15-20/h4-15,32H,16H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H25N3O4/c1-17-13-23-24(14-18(17)2)30-27(29(36)28(23)35)19(3)25(37-30)16-32-21-7-9-22(10-8-21)33-26(34)11-6-20-5-4-12-31-15-20/h4-15,32H,16H2,1-3H3,(H,33,34)/b11-6+

AuxInfo 1/1/N:28,27,29,1,2,24,5,6,3,4,25,9,8,7,10,30,16,15,17,14,19,18,12,11,21,26,13,22,23,20,31,33,32,36,34,35,37/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;;d7;d8s11;;s2d10;s7;s8d15;s13;s3d4;s5d6;s11d13;d17;s12;s13s22;s14;w24;s25;s15;s16;s17;s21;d9s10;s18s26;s19s30;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;/rC:-.8675,.4975,0;;3.4561,-4.0063,0;4.3258,-2.505,0;4.3259,-4.5101,0;5.1956,-3.0089,0;4.056,-8.9343,0;5.0646,-10.6742,0;-.8675,1.5027,0;.8675,1.5027,0;5.0615,-8.9383,0;5.567,-9.8076,0;6.5642,-8.0674,0;.8675,.4975,0;3.5598,-9.8088,0;4.0641,-10.6788,0;6.8772,-7.1091,0;3.4605,-3.0063,0;5.2001,-4.014,0;5.5561,-8.0658,0;6.0625,-6.5152,0;6.567,-9.8046,0;7.0692,-8.9343,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5598,-9.8135,0;3.5669,-11.5464,0;7.8287,-6.8016,0;6.0639,-5.5152,0;0,2.0104,0;2.5952,-2.505,0;6.0654,-4.5152,0;7.0684,-10.6698,0;8.0692,-8.9322,0;3.4634,-1.0063,0;5.2461,-7.1068,0;-1.3001,.2469,0;0,-.5,0;3.0224,-4.255,0;4.3258,-2.005,0;4.3237,-5.0101,0;5.6283,-2.7582,0;3.8052,-8.5017,0;5.3153,-11.1069,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.5621,-10.3135,0;2.5575,-9.3135,0;2.0598,-9.8158,0;4.0007,-11.7951,0;3.1331,-11.2978,0;3.3183,-11.9802,0;7.675,-6.3258,0;7.9825,-7.2774,0;8.3045,-6.6478,0;6.5639,-5.516,0;5.5639,-5.5145,0;2.1618,-2.7544,0;6.4988,-4.2659,0;

Duplicates CHEMBL5192703

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192703.sdf

Formula	C₃₀H₂₅N₃O₄
MW	491.55
InChIKey	ZZLDPEBAHCUVIA-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.34
logP	6.0558
PSA	101.3
MR	143.215
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.70719
PM7_Total_Energy_ev	-5760.30251
PM7_Electronic_Energy_ev	-48251.94459
PM7_Dipole_Debye	4.20138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.936
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	519.04
PM7_COSMO_Volue_cubic_ang	581.78
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	7.936
PM7_Energy_Gap_ev	6.288
PM7_Global_Hardness_ev	3.144
PM7_Global_Softness_ev	0.31806615776081426
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.786
PM7_Electrophilicity_ev	3.6519185750636134
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[4-[(3,7,8-trimethyl-4,5-dioxo-benzo[g]benzofuran-2-yl)methylamino]phenyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)NCc3c(c4c(o3)-c5cc(c(cc5C(=O)C4=O)C)C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)NCc1oc2c(c1C)C(=O)C(=O)c1c2cc(C)c(c1)C)/C=C/c1cccnc1
InChI	1/C30H25N3O4/c1-17-13-23-24(14-18(17)2)30-27(29(36)28(23)35)19(3)25(37-30)16-32-21-7-9-22(10-8-21)33-26(34)11-6-20-5-4-12-31-15-20/h4-15,32H,16H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H25N3O4/c1-17-13-23-24(14-18(17)2)30-27(29(36)28(23)35)19(3)25(37-30)16-32-21-7-9-22(10-8-21)33-26(34)11-6-20-5-4-12-31-15-20/h4-15,32H,16H2,1-3H3,(H,33,34)/b11-6+
AuxInfo	1/1/N:28,27,29,1,2,24,5,6,3,4,25,9,8,7,10,30,16,15,17,14,19,18,12,11,21,26,13,22,23,20,31,33,32,36,34,35,37/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;;d7;d8s11;;s2d10;s7;s8d15;s13;s3d4;s5d6;s11d13;d17;s12;s13s22;s14;w24;s25;s15;s16;s17;s21;d9s10;s18s26;s19s30;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;/rC:-.8675,.4975,0;;3.4561,-4.0063,0;4.3258,-2.505,0;4.3259,-4.5101,0;5.1956,-3.0089,0;4.056,-8.9343,0;5.0646,-10.6742,0;-.8675,1.5027,0;.8675,1.5027,0;5.0615,-8.9383,0;5.567,-9.8076,0;6.5642,-8.0674,0;.8675,.4975,0;3.5598,-9.8088,0;4.0641,-10.6788,0;6.8772,-7.1091,0;3.4605,-3.0063,0;5.2001,-4.014,0;5.5561,-8.0658,0;6.0625,-6.5152,0;6.567,-9.8046,0;7.0692,-8.9343,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5598,-9.8135,0;3.5669,-11.5464,0;7.8287,-6.8016,0;6.0639,-5.5152,0;0,2.0104,0;2.5952,-2.505,0;6.0654,-4.5152,0;7.0684,-10.6698,0;8.0692,-8.9322,0;3.4634,-1.0063,0;5.2461,-7.1068,0;-1.3001,.2469,0;0,-.5,0;3.0224,-4.255,0;4.3258,-2.005,0;4.3237,-5.0101,0;5.6283,-2.7582,0;3.8052,-8.5017,0;5.3153,-11.1069,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.5621,-10.3135,0;2.5575,-9.3135,0;2.0598,-9.8158,0;4.0007,-11.7951,0;3.1331,-11.2978,0;3.3183,-11.9802,0;7.675,-6.3258,0;7.9825,-7.2774,0;8.3045,-6.6478,0;6.5639,-5.516,0;5.5639,-5.5145,0;2.1618,-2.7544,0;6.4988,-4.2659,0;
Duplicates	CHEMBL5192703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192703.sdf