CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102994_s0 (3099)

Formula C₂₉H₃₀N₂O₅

MW 486.57

InChIKey SEQLKNFXPQACMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.5995

PSA 68.31

MR 144.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.12319

PM7_Total_Energy_ev -5815.31551

PM7_Electronic_Energy_ev -55267.35238

PM7_Dipole_Debye 6.73437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 473.84

PM7_COSMO_Volue_cubic_ang 588.08

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.5151482668566003

OPENEYE_Name 1-[1-[2-methoxy-4-[(1~{R})-1-phenylethoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one

SMILES c1ccc(cc1)C(C)Oc2ccc(c(c2)OC)C(=O)N3CCC(CC3)N4c5ccccc5COC4=O

Canonical_SMILES COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@@H](c1ccccc1)C

InChI 1/C29H30N2O5/c1-20(21-8-4-3-5-9-21)36-24-12-13-25(27(18-24)34-2)28(32)30-16-14-23(15-17-30)31-26-11-7-6-10-22(26)19-35-29(31)33/h3-13,18,20,23H,14-17,19H2,1-2H3

InChI_3D 1S/C29H30N2O5/c1-20(21-8-4-3-5-9-21)36-24-12-13-25(27(18-24)34-2)28(32)30-16-14-23(15-17-30)31-26-11-7-6-10-22(26)19-35-29(31)33/h3-13,18,20,23H,14-17,19H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:27,28,1,3,4,2,5,8,9,7,10,11,6,22,23,24,25,12,21,29,15,14,26,17,13,16,18,20,19,31,30,33,32,35,34,36/E:(4,5)(8,9)(14,15)(16,17)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;;s6;d7;d8s9;d10s14;s11d12;s12d13;;s13;s14;;;s22;s23;s22s23;;;s15s27;s16s19s26;s20s24s25;d19;d20;s19s21;s18s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:10.8309,-.2499,0;;11.4785,-1.0119,0;9.8461,-.424,0;0,-1.0056,0;6.602,-4.3153,0;.8679,.5079,0;11.1378,-1.9576,0;9.5055,-1.3697,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;1.7358,0,0;10.1496,-2.1413,0;1.7371,-1.0056,0;8.2335,-4.9056,0;6.9031,-6.0331,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5628,-6.9734,0;9.2177,-4.7286,0;11.0003,.2205,0;-.4337,.2487,0;11.9704,-.9227,0;9.524,-.0416,0;-.4326,-1.2562,0;6.2805,-3.9324,0;.8679,1.0079,0;11.4616,-2.3386,0;9.0131,-1.4567,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;10.6669,-3.6563,0;10.328,-4.5971,0;10.9679,-4.2961,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;9.0862,-3.6184,0;

Duplicates CHEMBL102994_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102994_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102994_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102994_s0.sdf

Formula	C₂₉H₃₀N₂O₅
MW	486.57
InChIKey	SEQLKNFXPQACMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.5995
PSA	68.31
MR	144.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.12319
PM7_Total_Energy_ev	-5815.31551
PM7_Electronic_Energy_ev	-55267.35238
PM7_Dipole_Debye	6.73437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	473.84
PM7_COSMO_Volue_cubic_ang	588.08
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.5151482668566003
OPENEYE_Name	1-[1-[2-methoxy-4-[(1~{R})-1-phenylethoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc(cc1)C(C)Oc2ccc(c(c2)OC)C(=O)N3CCC(CC3)N4c5ccccc5COC4=O
Canonical_SMILES	COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@@H](c1ccccc1)C
InChI	1/C29H30N2O5/c1-20(21-8-4-3-5-9-21)36-24-12-13-25(27(18-24)34-2)28(32)30-16-14-23(15-17-30)31-26-11-7-6-10-22(26)19-35-29(31)33/h3-13,18,20,23H,14-17,19H2,1-2H3
InChI_3D	1S/C29H30N2O5/c1-20(21-8-4-3-5-9-21)36-24-12-13-25(27(18-24)34-2)28(32)30-16-14-23(15-17-30)31-26-11-7-6-10-22(26)19-35-29(31)33/h3-13,18,20,23H,14-17,19H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:27,28,1,3,4,2,5,8,9,7,10,11,6,22,23,24,25,12,21,29,15,14,26,17,13,16,18,20,19,31,30,33,32,35,34,36/E:(4,5)(8,9)(14,15)(16,17)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;;s6;d7;d8s9;d10s14;s11d12;s12d13;;s13;s14;;;s22;s23;s22s23;;;s15s27;s16s19s26;s20s24s25;d19;d20;s19s21;s18s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:10.8309,-.2499,0;;11.4785,-1.0119,0;9.8461,-.424,0;0,-1.0056,0;6.602,-4.3153,0;.8679,.5079,0;11.1378,-1.9576,0;9.5055,-1.3697,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;1.7358,0,0;10.1496,-2.1413,0;1.7371,-1.0056,0;8.2335,-4.9056,0;6.9031,-6.0331,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5628,-6.9734,0;9.2177,-4.7286,0;11.0003,.2205,0;-.4337,.2487,0;11.9704,-.9227,0;9.524,-.0416,0;-.4326,-1.2562,0;6.2805,-3.9324,0;.8679,1.0079,0;11.4616,-2.3386,0;9.0131,-1.4567,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;10.6669,-3.6563,0;10.328,-4.5971,0;10.9679,-4.2961,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;9.0862,-3.6184,0;
Duplicates	CHEMBL102994_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102994_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102994_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102994_s0.sdf