CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199947 (2542941)

Formula C₃₆H₃₅N₃O₄

MW 573.69

InChIKey XNGCZDHVLXSBHA-GLAYEKRENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 6.87

PSA 92.51

MR 168.224

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.27487

PM7_Total_Energy_ev -6632.2671

PM7_Electronic_Energy_ev -68287.41878

PM7_Dipole_Debye 6.33212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.162

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 576.62

PM7_COSMO_Volue_cubic_ang 702.18

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 8.162

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 3.383977844355674

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

SMILES c1ccc(cc1)N(Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C)CCNC(=O)C=Cc6cccnc6

Canonical_SMILES O=C(/C=C/c1cccnc1)NCCN(c1ccccc1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

InChI 1/C36H35N3O4/c1-23-29(22-39(25-10-5-4-6-11-25)20-19-38-30(40)16-13-24-9-8-18-37-21-24)43-35-27-14-15-28-26(12-7-17-36(28,2)3)32(27)34(42)33(41)31(23)35/h4-6,8-11,13-16,18,21H,7,12,17,19-20,22H2,1-3H3,(H,38,40)/f/h38H

InChI_3D 1S/C36H35N3O4/c1-23-29(22-39(25-10-5-4-6-11-25)20-19-38-30(40)16-13-24-9-8-18-37-21-24)43-35-27-14-15-28-26(12-7-17-36(28,2)3)32(27)34(42)33(41)31(23)35/h4-6,8-11,13-16,18,21H,7,12,17,19-20,22H2,1-3H3,(H,38,40)/b16-13+

AuxInfo 1/1/N:31,32,33,1,2,3,28,4,6,8,9,27,24,5,7,25,29,10,35,36,11,34,18,15,19,17,12,16,21,26,14,13,23,22,20,30,37,38,39,42,41,40,43/E:(2,3)(5,6)(10,11)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;;s5;d12;;s6d11;s7;s13d16;s14;d8s9;s12d14;d18;s13;s14s22;s15;w24;s25;s17;s27;s28;s16s29;s18;s30;s30;s21;;s35;d10s11;s26s35;s19s34s36;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:5.1867,-7.0192,0;6.055,-6.5229,0;4.32,-6.5204,0;-.8675,.4975,0;10.4158,-2.0188,0;;11.288,-1.5194,0;6.0564,-5.5177,0;4.3214,-5.5152,0;-.8675,1.5027,0;.8675,1.5027,0;9.5476,-1.5129,0;9.5526,-.5028,0;7.8023,-1.5045,0;.8675,.4975,0;11.2943,-.5195,0;10.4267,-.0111,0;6.9237,-1.9984,0;5.1896,-5.0088,0;8.675,-2.0128,0;6.9246,-3.0113,0;8.6851,.0092,0;7.8072,-.4943,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;10.4259,.9944,0;11.3022,1.4877,0;12.1705,.9804,0;12.1625,-.02,0;6.0603,-1.4939,0;12.501,-.961,0;13.8877,.2737,0;6.0578,-3.51,0;3.4605,-3.0063,0;4.3258,-3.5075,0;0,2.0104,0;2.5952,-2.505,0;5.1911,-4.0088,0;8.6914,1.0092,0;6.9431,.009,0;3.4634,-1.0063,0;7.7974,-3.5197,0;5.186,-7.5192,0;6.4872,-6.7742,0;3.8869,-6.7704,0;-1.3001,.2469,0;10.4139,-2.5188,0;0,-.5,0;11.7197,-1.7716,0;6.4905,-5.2696,0;3.888,-5.2659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;10.2582,1.4655,0;9.9332,.9092,0;11.6263,1.8684,0;10.9843,1.8736,0;12.6623,.8901,0;12.3444,1.4492,0;6.3126,-1.0622,0;5.808,-1.9256,0;5.6286,-1.2416,0;12.0306,-1.1303,0;12.9715,-.7917,0;12.6703,-1.4315,0;13.8037,.7666,0;13.9716,-.2192,0;14.3806,.3577,0;5.8085,-3.0767,0;6.3072,-3.9434,0;3.7111,-2.5736,0;3.2099,-3.4389,0;4.0752,-3.9402,0;4.5764,-3.0749,0;2.1618,-2.7544,0;

Duplicates CHEMBL5199947

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199947.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199947.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199947.sdf

Formula	C₃₆H₃₅N₃O₄
MW	573.69
InChIKey	XNGCZDHVLXSBHA-GLAYEKRENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	6.87
PSA	92.51
MR	168.224
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.27487
PM7_Total_Energy_ev	-6632.2671
PM7_Electronic_Energy_ev	-68287.41878
PM7_Dipole_Debye	6.33212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.162
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	576.62
PM7_COSMO_Volue_cubic_ang	702.18
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	8.162
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	3.383977844355674
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[2-[~{N}-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]anilino]ethyl]prop-2-enamide
SMILES	c1ccc(cc1)N(Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C)CCNC(=O)C=Cc6cccnc6
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCCN(c1ccccc1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI	1/C36H35N3O4/c1-23-29(22-39(25-10-5-4-6-11-25)20-19-38-30(40)16-13-24-9-8-18-37-21-24)43-35-27-14-15-28-26(12-7-17-36(28,2)3)32(27)34(42)33(41)31(23)35/h4-6,8-11,13-16,18,21H,7,12,17,19-20,22H2,1-3H3,(H,38,40)/f/h38H
InChI_3D	1S/C36H35N3O4/c1-23-29(22-39(25-10-5-4-6-11-25)20-19-38-30(40)16-13-24-9-8-18-37-21-24)43-35-27-14-15-28-26(12-7-17-36(28,2)3)32(27)34(42)33(41)31(23)35/h4-6,8-11,13-16,18,21H,7,12,17,19-20,22H2,1-3H3,(H,38,40)/b16-13+
AuxInfo	1/1/N:31,32,33,1,2,3,28,4,6,8,9,27,24,5,7,25,29,10,35,36,11,34,18,15,19,17,12,16,21,26,14,13,23,22,20,30,37,38,39,42,41,40,43/E:(2,3)(5,6)(10,11)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;;s5;d12;;s6d11;s7;s13d16;s14;d8s9;s12d14;d18;s13;s14s22;s15;w24;s25;s17;s27;s28;s16s29;s18;s30;s30;s21;;s35;d10s11;s26s35;s19s34s36;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:5.1867,-7.0192,0;6.055,-6.5229,0;4.32,-6.5204,0;-.8675,.4975,0;10.4158,-2.0188,0;;11.288,-1.5194,0;6.0564,-5.5177,0;4.3214,-5.5152,0;-.8675,1.5027,0;.8675,1.5027,0;9.5476,-1.5129,0;9.5526,-.5028,0;7.8023,-1.5045,0;.8675,.4975,0;11.2943,-.5195,0;10.4267,-.0111,0;6.9237,-1.9984,0;5.1896,-5.0088,0;8.675,-2.0128,0;6.9246,-3.0113,0;8.6851,.0092,0;7.8072,-.4943,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;10.4259,.9944,0;11.3022,1.4877,0;12.1705,.9804,0;12.1625,-.02,0;6.0603,-1.4939,0;12.501,-.961,0;13.8877,.2737,0;6.0578,-3.51,0;3.4605,-3.0063,0;4.3258,-3.5075,0;0,2.0104,0;2.5952,-2.505,0;5.1911,-4.0088,0;8.6914,1.0092,0;6.9431,.009,0;3.4634,-1.0063,0;7.7974,-3.5197,0;5.186,-7.5192,0;6.4872,-6.7742,0;3.8869,-6.7704,0;-1.3001,.2469,0;10.4139,-2.5188,0;0,-.5,0;11.7197,-1.7716,0;6.4905,-5.2696,0;3.888,-5.2659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;10.2582,1.4655,0;9.9332,.9092,0;11.6263,1.8684,0;10.9843,1.8736,0;12.6623,.8901,0;12.3444,1.4492,0;6.3126,-1.0622,0;5.808,-1.9256,0;5.6286,-1.2416,0;12.0306,-1.1303,0;12.9715,-.7917,0;12.6703,-1.4315,0;13.8037,.7666,0;13.9716,-.2192,0;14.3806,.3577,0;5.8085,-3.0767,0;6.3072,-3.9434,0;3.7111,-2.5736,0;3.2099,-3.4389,0;4.0752,-3.9402,0;4.5764,-3.0749,0;2.1618,-2.7544,0;
Duplicates	CHEMBL5199947
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199947.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199947.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199947.sdf