CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190325_t0 (2532529)

Formula C₂₈H₃₃N₃O₃

MW 459.59

InChIKey DCGXWTWURQHYGC-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.561

PSA 76.9

MR 140.721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.14789

PM7_Total_Energy_ev -5328.98658

PM7_Electronic_Energy_ev -52555.05578

PM7_Dipole_Debye 2.52822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 472.54

PM7_COSMO_Volue_cubic_ang 579.4

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 2.510181916915558

OPENEYE_Name [6-butyl-5-(~{N}-ethylanilino)-2,4-dihydroxy-3-pyridyl]-[(3~{S})-3-phenylpyrrolidin-1-yl]methanone

SMILES c1ccc(cc1)C2CCN(C2)C(=O)c3c(c(c(nc3O)CCCC)N(c4ccccc4)CC)O

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

InChI 1/C28H33N3O3/c1-3-5-16-23-25(31(4-2)22-14-10-7-11-15-22)26(32)24(27(33)29-23)28(34)30-18-17-21(19-30)20-12-8-6-9-13-20/h6-15,21H,3-5,16-19H2,1-2H3,(H2,29,32,33)/f/h32-33H

InChI_3D 1S/C28H33N3O3/c1-3-5-16-23-25(31(4-2)22-14-10-7-11-15-22)26(32)24(27(33)29-23)28(34)30-18-17-21(19-30)20-12-8-6-9-13-20/h6-15,21H,3-5,16-19H2,1-2H3,(H2,29,32,33)/t21-/m1/s1

AuxInfo 1/1/N:23,24,26,28,27,1,2,3,4,5,6,7,8,9,10,25,19,20,21,12,22,13,16,11,14,15,17,18,29,30,31,33,34,32/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11s14;d14;s11;s11;;s19;;s12s19s21;;;s16;s23;s25s26;s24;s16d17;s18s20s21;s13s14s28;d18;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:-7.3557,-2.3334,0;2.3774,-3.3901,0;-7.6659,-1.3827,0;-6.3785,-2.5458,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-6.992,-.6368,0;-5.7046,-1.8,0;1.5121,-1.8861,0;3.2471,-1.8887,0;-.8675,.4975,0;-6.0079,-.8417,0;2.3803,-1.3797,0;.8675,.4975,0;;.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;4.1153,.6178,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;3.2485,.119,0;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;-7.6909,-2.7044,0;2.3767,-3.8901,0;-8.1549,-1.2786,0;-6.2255,-3.0218,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-7.1471,-.1615,0;-5.216,-1.9062,0;1.0787,-1.6368,0;3.6812,-1.6406,0;-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;4.3646,.1844,0;3.8659,1.0512,0;4.5486,.8672,0;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;3.4979,-.3143,0;2.9992,.5524,0;-.433,-1.25,0;-1.7365,2.5001,0;

Duplicates CHEMBL5190325_t0;CHEMBL5207156_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190325_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190325_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190325_t0.sdf

Formula	C₂₈H₃₃N₃O₃
MW	459.59
InChIKey	DCGXWTWURQHYGC-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.561
PSA	76.9
MR	140.721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.14789
PM7_Total_Energy_ev	-5328.98658
PM7_Electronic_Energy_ev	-52555.05578
PM7_Dipole_Debye	2.52822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	472.54
PM7_COSMO_Volue_cubic_ang	579.4
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	2.510181916915558
OPENEYE_Name	[6-butyl-5-(~{N}-ethylanilino)-2,4-dihydroxy-3-pyridyl]-[(3~{S})-3-phenylpyrrolidin-1-yl]methanone
SMILES	c1ccc(cc1)C2CCN(C2)C(=O)c3c(c(c(nc3O)CCCC)N(c4ccccc4)CC)O
Canonical_SMILES	CCCCc1nc(O)c(c(c1N(c1ccccc1)CC)O)C(=O)N1CC[C@H](C1)c1ccccc1
InChI	1/C28H33N3O3/c1-3-5-16-23-25(31(4-2)22-14-10-7-11-15-22)26(32)24(27(33)29-23)28(34)30-18-17-21(19-30)20-12-8-6-9-13-20/h6-15,21H,3-5,16-19H2,1-2H3,(H2,29,32,33)/f/h32-33H
InChI_3D	1S/C28H33N3O3/c1-3-5-16-23-25(31(4-2)22-14-10-7-11-15-22)26(32)24(27(33)29-23)28(34)30-18-17-21(19-30)20-12-8-6-9-13-20/h6-15,21H,3-5,16-19H2,1-2H3,(H2,29,32,33)/t21-/m1/s1
AuxInfo	1/1/N:23,24,26,28,27,1,2,3,4,5,6,7,8,9,10,25,19,20,21,12,22,13,16,11,14,15,17,18,29,30,31,33,34,32/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11s14;d14;s11;s11;;s19;;s12s19s21;;;s16;s23;s25s26;s24;s16d17;s18s20s21;s13s14s28;d18;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:-7.3557,-2.3334,0;2.3774,-3.3901,0;-7.6659,-1.3827,0;-6.3785,-2.5458,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-6.992,-.6368,0;-5.7046,-1.8,0;1.5121,-1.8861,0;3.2471,-1.8887,0;-.8675,.4975,0;-6.0079,-.8417,0;2.3803,-1.3797,0;.8675,.4975,0;;.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;4.1153,.6178,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;3.2485,.119,0;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;-7.6909,-2.7044,0;2.3767,-3.8901,0;-8.1549,-1.2786,0;-6.2255,-3.0218,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-7.1471,-.1615,0;-5.216,-1.9062,0;1.0787,-1.6368,0;3.6812,-1.6406,0;-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;4.3646,.1844,0;3.8659,1.0512,0;4.5486,.8672,0;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;3.4979,-.3143,0;2.9992,.5524,0;-.433,-1.25,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5190325_t0;CHEMBL5207156_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190325_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190325_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190325_t0.sdf