CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189404_t0 (2531475)

Formula C₂₈H₃₃N₃O₄

MW 475.59

InChIKey ACDXWXZIFNCTKB-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.1795

PSA 86.13

MR 142.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.53154

PM7_Total_Energy_ev -5623.97977

PM7_Electronic_Energy_ev -55630.45845

PM7_Dipole_Debye 3.61335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.034

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 475.8

PM7_COSMO_Volue_cubic_ang 594.69

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.034

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 2.588935611216989

OPENEYE_Name [6-butyl-2,4-dihydroxy-5-(3-methoxy-~{N}-methyl-anilino)-3-pyridyl]-[(3~{R})-3-phenylpyrrolidin-1-yl]methanone

SMILES c1ccc(cc1)C2CCN(C2)C(=O)c3c(c(c(nc3O)CCCC)N(c4cccc(c4)OC)C)O

Canonical_SMILES CCCCc1nc(O)c(c(c1N(c1cccc(c1)OC)C)O)C(=O)N1CC[C@@H](C1)c1ccccc1

InChI 1/C28H33N3O4/c1-4-5-14-23-25(30(2)21-12-9-13-22(17-21)35-3)26(32)24(27(33)29-23)28(34)31-16-15-20(18-31)19-10-7-6-8-11-19/h6-13,17,20H,4-5,14-16,18H2,1-3H3,(H2,29,32,33)/f/h32-33H

InChI_3D 1S/C28H33N3O4/c1-4-5-14-23-25(30(2)21-12-9-13-22(17-21)35-3)26(32)24(27(33)29-23)28(34)31-16-15-20(18-31)19-10-7-6-8-11-19/h6-13,17,20H,4-5,14-16,18H2,1-3H3,(H2,29,32,33)/t20-/m0/s1

AuxInfo 1/1/N:23,24,25,27,28,1,2,3,4,5,6,7,8,26,19,20,9,21,11,22,12,14,16,10,13,15,17,18,29,31,30,33,34,32,35/E:(7,8)(10,11)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;;d8s9;d10s13;d13;s10;s10;;s19;;s11s19s21;;;;s16;s23;s26s27;s16d17;s18s20s21;s12s13s24;d18;s15;s17;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:-7.3557,-2.3334,0;-7.6659,-1.3827,0;-6.3785,-2.5458,0;1.5085,-2.8797,0;-6.992,-.6368,0;-5.7046,-1.8,0;1.5143,-1.8797,0;2.3775,-3.3849,0;3.2494,-1.8848,0;-.8675,.4975,0;-6.0079,-.8417,0;2.3803,-1.3797,0;.8675,.4975,0;3.2524,-2.89,0;;.8675,1.5027,0;-.8675,1.5027,0;-2.3818,-.3797,0;-4.334,1.3241,0;-3.3564,1.1136,0;-4.1665,-.2891,0;-4.8348,.4568,0;2.9725,3.8625,0;3.2485,.119,0;4.1141,-4.3925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;0,2.0104,0;-3.2485,.119,0;2.3818,-.3797,0;-2.3803,-1.3797,0;0,-1,0;-1.735,2.0001,0;4.117,-3.3925,0;-7.6909,-2.7044,0;-8.1549,-1.2786,0;-6.2255,-3.0218,0;1.0744,-3.1278,0;-7.1471,-.1615,0;-5.216,-1.9062,0;1.082,-1.6285,0;2.3746,-3.8848,0;3.6824,-1.6348,0;-4.7905,1.5279,0;-4.1786,1.7994,0;-3.3038,1.6108,0;-2.8564,1.1143,0;-3.9169,-.7224,0;-4.5715,-.5823,0;-5.239,.7511,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;3.4979,-.3143,0;3.6819,.3684,0;2.9992,.5524,0;3.6141,-4.391,0;4.6141,-4.3939,0;4.1126,-4.8925,0;1.9837,1.5664,0;1.4863,2.4339,0;3.9037,3.2437,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,-1.25,0;-1.7365,2.5001,0;

Duplicates CHEMBL5189404_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189404_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189404_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189404_t0.sdf

Formula	C₂₈H₃₃N₃O₄
MW	475.59
InChIKey	ACDXWXZIFNCTKB-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.1795
PSA	86.13
MR	142.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.53154
PM7_Total_Energy_ev	-5623.97977
PM7_Electronic_Energy_ev	-55630.45845
PM7_Dipole_Debye	3.61335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.034
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	475.8
PM7_COSMO_Volue_cubic_ang	594.69
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.034
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	2.588935611216989
OPENEYE_Name	[6-butyl-2,4-dihydroxy-5-(3-methoxy-~{N}-methyl-anilino)-3-pyridyl]-[(3~{R})-3-phenylpyrrolidin-1-yl]methanone
SMILES	c1ccc(cc1)C2CCN(C2)C(=O)c3c(c(c(nc3O)CCCC)N(c4cccc(c4)OC)C)O
Canonical_SMILES	CCCCc1nc(O)c(c(c1N(c1cccc(c1)OC)C)O)C(=O)N1CC[C@@H](C1)c1ccccc1
InChI	1/C28H33N3O4/c1-4-5-14-23-25(30(2)21-12-9-13-22(17-21)35-3)26(32)24(27(33)29-23)28(34)31-16-15-20(18-31)19-10-7-6-8-11-19/h6-13,17,20H,4-5,14-16,18H2,1-3H3,(H2,29,32,33)/f/h32-33H
InChI_3D	1S/C28H33N3O4/c1-4-5-14-23-25(30(2)21-12-9-13-22(17-21)35-3)26(32)24(27(33)29-23)28(34)31-16-15-20(18-31)19-10-7-6-8-11-19/h6-13,17,20H,4-5,14-16,18H2,1-3H3,(H2,29,32,33)/t20-/m0/s1
AuxInfo	1/1/N:23,24,25,27,28,1,2,3,4,5,6,7,8,26,19,20,9,21,11,22,12,14,16,10,13,15,17,18,29,31,30,33,34,32,35/E:(7,8)(10,11)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;;d8s9;d10s13;d13;s10;s10;;s19;;s11s19s21;;;;s16;s23;s26s27;s16d17;s18s20s21;s12s13s24;d18;s15;s17;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:-7.3557,-2.3334,0;-7.6659,-1.3827,0;-6.3785,-2.5458,0;1.5085,-2.8797,0;-6.992,-.6368,0;-5.7046,-1.8,0;1.5143,-1.8797,0;2.3775,-3.3849,0;3.2494,-1.8848,0;-.8675,.4975,0;-6.0079,-.8417,0;2.3803,-1.3797,0;.8675,.4975,0;3.2524,-2.89,0;;.8675,1.5027,0;-.8675,1.5027,0;-2.3818,-.3797,0;-4.334,1.3241,0;-3.3564,1.1136,0;-4.1665,-.2891,0;-4.8348,.4568,0;2.9725,3.8625,0;3.2485,.119,0;4.1141,-4.3925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;0,2.0104,0;-3.2485,.119,0;2.3818,-.3797,0;-2.3803,-1.3797,0;0,-1,0;-1.735,2.0001,0;4.117,-3.3925,0;-7.6909,-2.7044,0;-8.1549,-1.2786,0;-6.2255,-3.0218,0;1.0744,-3.1278,0;-7.1471,-.1615,0;-5.216,-1.9062,0;1.082,-1.6285,0;2.3746,-3.8848,0;3.6824,-1.6348,0;-4.7905,1.5279,0;-4.1786,1.7994,0;-3.3038,1.6108,0;-2.8564,1.1143,0;-3.9169,-.7224,0;-4.5715,-.5823,0;-5.239,.7511,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;3.4979,-.3143,0;3.6819,.3684,0;2.9992,.5524,0;3.6141,-4.391,0;4.6141,-4.3939,0;4.1126,-4.8925,0;1.9837,1.5664,0;1.4863,2.4339,0;3.9037,3.2437,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,-1.25,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5189404_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189404_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189404_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189404_t0.sdf