CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195850_s0_t0 (2538584)

Formula C₂₉H₃₁N₃O₃

MW 469.58

InChIKey LATPLYQWHGFDBR-GEIDHLOONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.1899

PSA 92.5

MR 140.645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.21378

PM7_Total_Energy_ev -5424.56006

PM7_Electronic_Energy_ev -53649.94751

PM7_Dipole_Debye 7.38506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 452.52

PM7_COSMO_Volue_cubic_ang 601.51

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.159

PM7_Electronigativity_ev 4.159

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 2.359792769440655

OPENEYE_Name ~{N}-[(1~{R})-3-amino-1-benzyl-2,3-dioxo-propyl]-2-[(~{E})-2-[4-(diethylamino)phenyl]vinyl]benzamide

SMILES c1ccc(cc1)CC(C(=O)C(=O)N)NC(=O)c2ccccc2C=Cc3ccc(cc3)N(CC)CC

Canonical_SMILES CCN(c1ccc(cc1)/C=C/c1ccccc1C(=O)N[C@@H](C(=O)C(=O)N)Cc1ccccc1)CC

InChI 1/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-19,26H,3-4,20H2,1-2H3,(H2,30,34)(H,31,35)/f/h31H,30H2

InChI_3D 1S/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-19,26H,3-4,20H2,1-2H3,(H2,30,34)(H,31,35)/b17-14+/t26-/m1/s1

AuxInfo 1/1/N:24,25,27,28,1,4,5,2,3,10,11,6,7,19,8,9,20,12,13,26,14,17,15,18,16,29,22,23,21,30,31,32,34,35,33/E:(1,2)(3,4)(6,7)(10,11)(15,16)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6;d7s15;d10s11;s12d13;s14;s15w19;s16;;s22;;;s17;s24;s25;s22s26;s23;s21s29;s18s27s28;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;/rC:;4.5104,4.8764,0;4.0129,4.0089,0;-.8675,.4975,0;.8675,.4975,0;4.0129,5.7439,0;3.0077,4.0089,0;3.0204,9.2066,0;1.5153,8.3435,0;-.8675,1.5027,0;.8675,1.5027,0;2.5204,10.0786,0;1.0153,9.2155,0;2.5154,8.3435,0;3.0077,5.7439,0;2.5,4.8764,0;0,2.0104,0;1.5153,10.0875,0;3.0128,7.476,0;2.5103,6.6114,0;1.5,4.8764,0;0,5.0104,0;-.866,5.5104,0;2.023,12.6841,0;-.9821,10.9609,0;0,3.0104,0;1.5204,11.8195,0;.0179,10.9579,0;0,4.0104,0;-.866,6.5104,0;1,4.0104,0;1.0179,10.955,0;1,5.7425,0;.866,5.5104,0;-1.7321,5.0104,0;0,-.5,0;5.0104,4.8764,0;4.2635,3.5763,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,6.1766,0;2.759,3.5752,0;3.5204,9.2044,0;1.2647,7.9109,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.773,10.5101,0;.5153,9.2155,0;3.5128,7.4745,0;2.0103,6.6129,0;2.4552,12.4328,0;1.5907,12.9353,0;2.2743,13.1163,0;-.9806,11.4609,0;-.9836,10.4609,0;-1.4821,10.9624,0;-.5,3.0104,0;.5,3.0104,0;1.0881,12.0708,0;1.9527,11.5682,0;.0164,10.4579,0;.0193,11.4579,0;-.5,4.0104,0;-.433,6.7604,0;-1.299,6.7604,0;1.25,3.5774,0;

Duplicates CHEMBL5195850_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t0.sdf

Formula	C₂₉H₃₁N₃O₃
MW	469.58
InChIKey	LATPLYQWHGFDBR-GEIDHLOONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.1899
PSA	92.5
MR	140.645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.21378
PM7_Total_Energy_ev	-5424.56006
PM7_Electronic_Energy_ev	-53649.94751
PM7_Dipole_Debye	7.38506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	452.52
PM7_COSMO_Volue_cubic_ang	601.51
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.159
PM7_Electronigativity_ev	4.159
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	2.359792769440655
OPENEYE_Name	~{N}-[(1~{R})-3-amino-1-benzyl-2,3-dioxo-propyl]-2-[(~{E})-2-[4-(diethylamino)phenyl]vinyl]benzamide
SMILES	c1ccc(cc1)CC(C(=O)C(=O)N)NC(=O)c2ccccc2C=Cc3ccc(cc3)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)/C=C/c1ccccc1C(=O)N[C@@H](C(=O)C(=O)N)Cc1ccccc1)CC
InChI	1/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-19,26H,3-4,20H2,1-2H3,(H2,30,34)(H,31,35)/f/h31H,30H2
InChI_3D	1S/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-19,26H,3-4,20H2,1-2H3,(H2,30,34)(H,31,35)/b17-14+/t26-/m1/s1
AuxInfo	1/1/N:24,25,27,28,1,4,5,2,3,10,11,6,7,19,8,9,20,12,13,26,14,17,15,18,16,29,22,23,21,30,31,32,34,35,33/E:(1,2)(3,4)(6,7)(10,11)(15,16)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6;d7s15;d10s11;s12d13;s14;s15w19;s16;;s22;;;s17;s24;s25;s22s26;s23;s21s29;s18s27s28;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;/rC:;4.5104,4.8764,0;4.0129,4.0089,0;-.8675,.4975,0;.8675,.4975,0;4.0129,5.7439,0;3.0077,4.0089,0;3.0204,9.2066,0;1.5153,8.3435,0;-.8675,1.5027,0;.8675,1.5027,0;2.5204,10.0786,0;1.0153,9.2155,0;2.5154,8.3435,0;3.0077,5.7439,0;2.5,4.8764,0;0,2.0104,0;1.5153,10.0875,0;3.0128,7.476,0;2.5103,6.6114,0;1.5,4.8764,0;0,5.0104,0;-.866,5.5104,0;2.023,12.6841,0;-.9821,10.9609,0;0,3.0104,0;1.5204,11.8195,0;.0179,10.9579,0;0,4.0104,0;-.866,6.5104,0;1,4.0104,0;1.0179,10.955,0;1,5.7425,0;.866,5.5104,0;-1.7321,5.0104,0;0,-.5,0;5.0104,4.8764,0;4.2635,3.5763,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,6.1766,0;2.759,3.5752,0;3.5204,9.2044,0;1.2647,7.9109,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.773,10.5101,0;.5153,9.2155,0;3.5128,7.4745,0;2.0103,6.6129,0;2.4552,12.4328,0;1.5907,12.9353,0;2.2743,13.1163,0;-.9806,11.4609,0;-.9836,10.4609,0;-1.4821,10.9624,0;-.5,3.0104,0;.5,3.0104,0;1.0881,12.0708,0;1.9527,11.5682,0;.0164,10.4579,0;.0193,11.4579,0;-.5,4.0104,0;-.433,6.7604,0;-1.299,6.7604,0;1.25,3.5774,0;
Duplicates	CHEMBL5195850_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t0.sdf