CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109998 (10783)

Formula C₂₉H₂₉NO₄

MW 455.55

InChIKey VHNAMJILPLUEMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.6734

PSA 55.84

MR 137.354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.97569

PM7_Total_Energy_ev -5319.1346

PM7_Electronic_Energy_ev -46263.18159

PM7_Dipole_Debye 4.60776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 503.79

PM7_COSMO_Volue_cubic_ang 569.49

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 2.9679560838033843

OPENEYE_Name methyl (~{E})-3-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]prop-2-enoate

SMILES c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)C=CC(=O)OC)c4ccc(cc4)OC

Canonical_SMILES COC(=O)/C=C/c1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)OC

InChI 1/C29H29NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-20,26,28H,6,9-10H2,1-2H3

InChI_3D 1S/C29H29NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-20,26,28H,6,9-10H2,1-2H3/b20-13+/t26-,28-/m1/s1

AuxInfo 1/0/N:25,26,1,2,3,29,8,9,27,28,4,5,20,6,7,10,11,12,13,21,16,14,15,17,18,24,22,23,19,30,32,31,33,34/E:(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;d10;s11;s4d5;s6d7;d8s9;s10d11;s12d13;;s14;w20;s21;s15;s19s23;;;s16;s24;s27s28;s17s19s23;d19;d22;s18s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;.1158,-3.2635,0;1.8507,-3.2724,0;.1209,-2.2583,0;1.8559,-2.2672,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.9807,-3.7655,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9756,-4.7654,0;1.8391,-5.2698,0;1.834,-6.2698,0;.9999,-.0051,0;;3.6013,4.7833,0;3.566,-6.2787,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.9654,-6.7654,0;3.8552,3.8161,0;2.6974,-6.7742,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-.3182,-3.512,0;2.2821,-3.5252,0;-.3116,-2.0074,0;2.2909,-2.0207,0;-4.2523,1.323,0;-4.2656,-1.2795,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;.5413,-5.0132,0;2.2734,-5.0221,0;1.4999,-.0077,0;-.0026,-.5,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;3.8138,-6.713,0;3.3182,-5.8444,0;4.0003,-6.0309,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;

Duplicates CHEMBL109998

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109998.sdf

Formula	C₂₉H₂₉NO₄
MW	455.55
InChIKey	VHNAMJILPLUEMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.6734
PSA	55.84
MR	137.354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.97569
PM7_Total_Energy_ev	-5319.1346
PM7_Electronic_Energy_ev	-46263.18159
PM7_Dipole_Debye	4.60776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	503.79
PM7_COSMO_Volue_cubic_ang	569.49
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	2.9679560838033843
OPENEYE_Name	methyl (~{E})-3-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]prop-2-enoate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)C=CC(=O)OC)c4ccc(cc4)OC
Canonical_SMILES	COC(=O)/C=C/c1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)OC
InChI	1/C29H29NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-20,26,28H,6,9-10H2,1-2H3
InChI_3D	1S/C29H29NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-20,26,28H,6,9-10H2,1-2H3/b20-13+/t26-,28-/m1/s1
AuxInfo	1/0/N:25,26,1,2,3,29,8,9,27,28,4,5,20,6,7,10,11,12,13,21,16,14,15,17,18,24,22,23,19,30,32,31,33,34/E:(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;d10;s11;s4d5;s6d7;d8s9;s10d11;s12d13;;s14;w20;s21;s15;s19s23;;;s16;s24;s27s28;s17s19s23;d19;d22;s18s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;.1158,-3.2635,0;1.8507,-3.2724,0;.1209,-2.2583,0;1.8559,-2.2672,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.9807,-3.7655,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9756,-4.7654,0;1.8391,-5.2698,0;1.834,-6.2698,0;.9999,-.0051,0;;3.6013,4.7833,0;3.566,-6.2787,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.9654,-6.7654,0;3.8552,3.8161,0;2.6974,-6.7742,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-.3182,-3.512,0;2.2821,-3.5252,0;-.3116,-2.0074,0;2.2909,-2.0207,0;-4.2523,1.323,0;-4.2656,-1.2795,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;.5413,-5.0132,0;2.2734,-5.0221,0;1.4999,-.0077,0;-.0026,-.5,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;3.8138,-6.713,0;3.3182,-5.8444,0;4.0003,-6.0309,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;
Duplicates	CHEMBL109998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109998.sdf