CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188880 (2530892)

Formula C₃₄H₃₁N₃O₄

MW 545.64

InChIKey RXJQTKYZRWTJDA-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 77

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 2

XLogP3 0

XLogP 5.59

logP 7.0529

PSA 101.3

MR 160.212

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.84113

PM7_Total_Energy_ev -6332.85189

PM7_Electronic_Energy_ev -57634.55302

PM7_Dipole_Debye 3.76215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 563.38

PM7_COSMO_Volue_cubic_ang 652.48

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 6.326

PM7_Global_Hardness_ev 3.163

PM7_Global_Softness_ev 0.3161555485298767

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.79075

PM7_Electrophilicity_ev 3.5711364211191907

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[4-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methylamino]phenyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)NCc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C

Canonical_SMILES O=C(Nc1ccc(cc1)NCc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1

InChI 1/C34H31N3O4/c1-20-27(19-36-22-9-11-23(12-10-22)37-28(38)15-8-21-6-5-17-35-18-21)41-33-25-13-14-26-24(7-4-16-34(26,2)3)30(25)32(40)31(39)29(20)33/h5-6,8-15,17-18,36H,4,7,16,19H2,1-3H3,(H,37,38)/f/h37H

InChI_3D 1S/C34H31N3O4/c1-20-27(19-36-22-9-11-23(12-10-22)37-28(38)15-8-21-6-5-17-35-18-21)41-33-25-13-14-26-24(7-4-16-34(26,2)3)30(25)32(40)31(39)29(20)33/h5-6,8-15,17-18,36H,4,7,16,19H2,1-3H3,(H,37,38)/b15-8+

AuxInfo 1/1/N:31,32,33,28,1,3,27,24,7,8,5,6,2,4,25,29,9,10,34,17,14,19,18,16,11,15,21,26,13,12,23,22,20,30,35,37,36,40,39,38,41/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s4;s12d15;s13;s5d6;s7d8;s11d13;d17;s12;s13s22;s14;w24;s25;s16;s27;s28;s15s29;s17;s30;s30;s21;d9s10;s18s26;s19s34;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s36;s37;/rC:-.8675,.4975,0;5.1764,-10.035,0;;5.1728,-11.04,0;3.4561,-4.0063,0;4.3258,-2.505,0;4.3259,-4.5101,0;5.1956,-3.0089,0;-.8675,1.5027,0;.8675,1.5027,0;6.0486,-9.5361,0;6.9209,-10.0454,0;6.9286,-8.0288,0;.8675,.4975,0;6.0356,-11.5454,0;6.9097,-11.0482,0;6.9401,-7.0209,0;3.4605,-3.0063,0;5.2001,-4.014,0;6.052,-8.5304,0;6.0625,-6.5152,0;7.798,-9.5501,0;7.801,-8.5381,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;7.7809,-11.5503,0;7.7699,-12.5559,0;6.8964,-13.0542,0;6.0341,-12.547,0;7.8088,-6.5254,0;5.0499,-12.3697,0;5.4259,-14.1879,0;6.0639,-5.5152,0;0,2.0104,0;2.5952,-2.505,0;6.0654,-4.5152,0;8.6609,-10.0555,0;8.6689,-8.0414,0;3.4634,-1.0063,0;5.1858,-7.017,0;-1.3001,.2469,0;4.7444,-9.7833,0;0,-.5,0;4.7385,-11.2878,0;3.0224,-4.255,0;4.3258,-2.005,0;4.3237,-5.0101,0;5.6283,-2.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;8.2727,-11.6406,0;7.9534,-11.081,0;7.9376,-13.0269,0;8.263,-12.4735,0;6.5724,-13.4349,0;7.2155,-13.4392,0;8.0565,-6.9598,0;7.561,-6.0911,0;8.2431,-6.2777,0;5.1385,-11.8777,0;4.9613,-12.8618,0;4.5578,-12.2811,0;4.9571,-14.0142,0;5.8947,-14.3617,0;5.2521,-14.6568,0;5.5639,-5.5145,0;6.5639,-5.516,0;2.1618,-2.7544,0;6.4988,-4.2659,0;

Duplicates CHEMBL5188880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188880.sdf

Formula	C₃₄H₃₁N₃O₄
MW	545.64
InChIKey	RXJQTKYZRWTJDA-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	77
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	2
XLogP3	0
XLogP	5.59
logP	7.0529
PSA	101.3
MR	160.212
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.84113
PM7_Total_Energy_ev	-6332.85189
PM7_Electronic_Energy_ev	-57634.55302
PM7_Dipole_Debye	3.76215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	563.38
PM7_COSMO_Volue_cubic_ang	652.48
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	6.326
PM7_Global_Hardness_ev	3.163
PM7_Global_Softness_ev	0.3161555485298767
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.79075
PM7_Electrophilicity_ev	3.5711364211191907
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[4-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methylamino]phenyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)NCc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)NCc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1
InChI	1/C34H31N3O4/c1-20-27(19-36-22-9-11-23(12-10-22)37-28(38)15-8-21-6-5-17-35-18-21)41-33-25-13-14-26-24(7-4-16-34(26,2)3)30(25)32(40)31(39)29(20)33/h5-6,8-15,17-18,36H,4,7,16,19H2,1-3H3,(H,37,38)/f/h37H
InChI_3D	1S/C34H31N3O4/c1-20-27(19-36-22-9-11-23(12-10-22)37-28(38)15-8-21-6-5-17-35-18-21)41-33-25-13-14-26-24(7-4-16-34(26,2)3)30(25)32(40)31(39)29(20)33/h5-6,8-15,17-18,36H,4,7,16,19H2,1-3H3,(H,37,38)/b15-8+
AuxInfo	1/1/N:31,32,33,28,1,3,27,24,7,8,5,6,2,4,25,29,9,10,34,17,14,19,18,16,11,15,21,26,13,12,23,22,20,30,35,37,36,40,39,38,41/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s4;s12d15;s13;s5d6;s7d8;s11d13;d17;s12;s13s22;s14;w24;s25;s16;s27;s28;s15s29;s17;s30;s30;s21;d9s10;s18s26;s19s34;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s36;s37;/rC:-.8675,.4975,0;5.1764,-10.035,0;;5.1728,-11.04,0;3.4561,-4.0063,0;4.3258,-2.505,0;4.3259,-4.5101,0;5.1956,-3.0089,0;-.8675,1.5027,0;.8675,1.5027,0;6.0486,-9.5361,0;6.9209,-10.0454,0;6.9286,-8.0288,0;.8675,.4975,0;6.0356,-11.5454,0;6.9097,-11.0482,0;6.9401,-7.0209,0;3.4605,-3.0063,0;5.2001,-4.014,0;6.052,-8.5304,0;6.0625,-6.5152,0;7.798,-9.5501,0;7.801,-8.5381,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;7.7809,-11.5503,0;7.7699,-12.5559,0;6.8964,-13.0542,0;6.0341,-12.547,0;7.8088,-6.5254,0;5.0499,-12.3697,0;5.4259,-14.1879,0;6.0639,-5.5152,0;0,2.0104,0;2.5952,-2.505,0;6.0654,-4.5152,0;8.6609,-10.0555,0;8.6689,-8.0414,0;3.4634,-1.0063,0;5.1858,-7.017,0;-1.3001,.2469,0;4.7444,-9.7833,0;0,-.5,0;4.7385,-11.2878,0;3.0224,-4.255,0;4.3258,-2.005,0;4.3237,-5.0101,0;5.6283,-2.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;8.2727,-11.6406,0;7.9534,-11.081,0;7.9376,-13.0269,0;8.263,-12.4735,0;6.5724,-13.4349,0;7.2155,-13.4392,0;8.0565,-6.9598,0;7.561,-6.0911,0;8.2431,-6.2777,0;5.1385,-11.8777,0;4.9613,-12.8618,0;4.5578,-12.2811,0;4.9571,-14.0142,0;5.8947,-14.3617,0;5.2521,-14.6568,0;5.5639,-5.5145,0;6.5639,-5.516,0;2.1618,-2.7544,0;6.4988,-4.2659,0;
Duplicates	CHEMBL5188880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188880.sdf