CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188795 (103083)

Formula C₂₉H₂₆N₂O₄

MW 466.54

InChIKey AKIIPHDGVCFVCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.2231

PSA 68.73

MR 135.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.044

PM7_Total_Energy_ev -5465.91811

PM7_Electronic_Energy_ev -47774.41584

PM7_Dipole_Debye 5.83788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 488.51

PM7_COSMO_Volue_cubic_ang 567.15

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.994754834012813

OPENEYE_Name ethyl 4-[4-[methyl-[[3-(4-pyridyl)phenyl]methyl]carbamoyl]oxyphenyl]benzoate

SMILES c1cc(cc(c1)CN(C(=O)Oc2ccc(cc2)c3ccc(cc3)C(=O)OCC)C)c4ccncc4

Canonical_SMILES CCOC(=O)c1ccc(cc1)c1ccc(cc1)OC(=O)N(Cc1cccc(c1)c1ccncc1)C

InChI 1/C29H26N2O4/c1-3-34-28(32)25-9-7-22(8-10-25)23-11-13-27(14-12-23)35-29(33)31(2)20-21-5-4-6-26(19-21)24-15-17-30-18-16-24/h4-19H,3,20H2,1-2H3

InChI_3D 1S/C29H26N2O4/c1-3-34-28(32)25-9-7-22(8-10-25)23-11-13-27(14-12-23)35-29(33)31(2)20-21-5-4-6-26(19-21)24-15-17-30-18-16-24/h4-19H,3,20H2,1-2H3

AuxInfo 1/0/N:26,27,29,1,9,2,3,4,7,8,5,6,10,11,12,13,15,16,14,28,22,17,18,20,21,19,23,24,25,30,31,32,33,35,34/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s1;d5;s6;;;;d12;s13;s3d4;s5d6s17;s2d14;s12d13s19;s7d8;d9s14;s10d11;s21;;;;s22;s26;s15d16;s25s27s28;d24;d25;s23s25;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:-.8697,-2.5013,0;-.8653,-1.5013,0;.8626,-9.5169,0;2.5976,-9.5194,0;2.6005,-7.5244,0;.8655,-7.5219,0;.8612,-10.5221,0;2.5962,-10.5246,0;.0001,-3.0052,0;2.602,-6.5192,0;.867,-6.5167,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;1.7308,-9.0206,0;1.7323,-8.0206,0;0,-1,0;;1.7279,-11.031,0;.8743,-2.509,0;1.7352,-6.0103,0;1.7265,-12.031,0;2.6034,-4.5115,0;.8568,-14.5298,0;3.4716,-3.0128,0;1.7396,-3.0103,0;.8583,-13.5298,0;0,2.0104,0;2.6049,-3.5115,0;2.5918,-12.5323,0;3.4687,-5.0128,0;1.7367,-5.0103,0;.8597,-12.5298,0;-1.3034,-2.75,0;-1.298,-1.2506,0;.4303,-9.2656,0;3.0306,-9.2694,0;3.0328,-7.7757,0;.4325,-7.7719,0;.4271,-10.7702,0;3.0296,-10.774,0;-.0021,-3.5052,0;3.0361,-6.2711,0;.4336,-6.2673,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3568,-14.5291,0;1.3568,-14.5305,0;.8561,-15.0298,0;3.721,-3.4461,0;3.905,-2.7634,0;3.2222,-2.5794,0;1.4889,-3.4429,0;1.9902,-2.5776,0;1.3583,-13.5305,0;.3583,-13.5291,0;

Duplicates ChEBI188795

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188795.sdf

Formula	C₂₉H₂₆N₂O₄
MW	466.54
InChIKey	AKIIPHDGVCFVCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.2231
PSA	68.73
MR	135.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.044
PM7_Total_Energy_ev	-5465.91811
PM7_Electronic_Energy_ev	-47774.41584
PM7_Dipole_Debye	5.83788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	488.51
PM7_COSMO_Volue_cubic_ang	567.15
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.994754834012813
OPENEYE_Name	ethyl 4-[4-[methyl-[[3-(4-pyridyl)phenyl]methyl]carbamoyl]oxyphenyl]benzoate
SMILES	c1cc(cc(c1)CN(C(=O)Oc2ccc(cc2)c3ccc(cc3)C(=O)OCC)C)c4ccncc4
Canonical_SMILES	CCOC(=O)c1ccc(cc1)c1ccc(cc1)OC(=O)N(Cc1cccc(c1)c1ccncc1)C
InChI	1/C29H26N2O4/c1-3-34-28(32)25-9-7-22(8-10-25)23-11-13-27(14-12-23)35-29(33)31(2)20-21-5-4-6-26(19-21)24-15-17-30-18-16-24/h4-19H,3,20H2,1-2H3
InChI_3D	1S/C29H26N2O4/c1-3-34-28(32)25-9-7-22(8-10-25)23-11-13-27(14-12-23)35-29(33)31(2)20-21-5-4-6-26(19-21)24-15-17-30-18-16-24/h4-19H,3,20H2,1-2H3
AuxInfo	1/0/N:26,27,29,1,9,2,3,4,7,8,5,6,10,11,12,13,15,16,14,28,22,17,18,20,21,19,23,24,25,30,31,32,33,35,34/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s1;d5;s6;;;;d12;s13;s3d4;s5d6s17;s2d14;s12d13s19;s7d8;d9s14;s10d11;s21;;;;s22;s26;s15d16;s25s27s28;d24;d25;s23s25;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:-.8697,-2.5013,0;-.8653,-1.5013,0;.8626,-9.5169,0;2.5976,-9.5194,0;2.6005,-7.5244,0;.8655,-7.5219,0;.8612,-10.5221,0;2.5962,-10.5246,0;.0001,-3.0052,0;2.602,-6.5192,0;.867,-6.5167,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;1.7308,-9.0206,0;1.7323,-8.0206,0;0,-1,0;;1.7279,-11.031,0;.8743,-2.509,0;1.7352,-6.0103,0;1.7265,-12.031,0;2.6034,-4.5115,0;.8568,-14.5298,0;3.4716,-3.0128,0;1.7396,-3.0103,0;.8583,-13.5298,0;0,2.0104,0;2.6049,-3.5115,0;2.5918,-12.5323,0;3.4687,-5.0128,0;1.7367,-5.0103,0;.8597,-12.5298,0;-1.3034,-2.75,0;-1.298,-1.2506,0;.4303,-9.2656,0;3.0306,-9.2694,0;3.0328,-7.7757,0;.4325,-7.7719,0;.4271,-10.7702,0;3.0296,-10.774,0;-.0021,-3.5052,0;3.0361,-6.2711,0;.4336,-6.2673,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3568,-14.5291,0;1.3568,-14.5305,0;.8561,-15.0298,0;3.721,-3.4461,0;3.905,-2.7634,0;3.2222,-2.5794,0;1.4889,-3.4429,0;1.9902,-2.5776,0;1.3583,-13.5305,0;.3583,-13.5291,0;
Duplicates	ChEBI188795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188795.sdf