CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111993 (13112)

Formula C₂₉H₃₅N₃O₄

MW 489.61

InChIKey RWQSGGBAXMOKTH-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.2447

PSA 107.53

MR 140.82

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.58417

PM7_Total_Energy_ev -5774.22371

PM7_Electronic_Energy_ev -57529.76985

PM7_Dipole_Debye 3.54592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 478.19

PM7_COSMO_Volue_cubic_ang 632.4

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.2844130931235727

OPENEYE_Name 8-(hydroxyamino)-~{N}-[(1~{S})-1-(1-naphthylmethyl)-2-oxo-2-(2-phenylethylamino)ethyl]-8-oxo-octanamide

SMILES c1ccc(cc1)CCNC(=O)C(Cc2cccc3c2cccc3)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1cccc2c1cccc2

InChI 1/C29H35N3O4/c33-27(17-6-1-2-7-18-28(34)32-36)31-26(29(35)30-20-19-22-11-4-3-5-12-22)21-24-15-10-14-23-13-8-9-16-25(23)24/h3-5,8-16,26,36H,1-2,6-7,17-21H2,(H,30,35)(H,31,33)(H,32,34)/f/h30-32H

InChI_3D 1S/C29H35N3O4/c33-27(17-6-1-2-7-18-28(34)32-36)31-26(29(35)30-20-19-22-11-4-3-5-12-22)21-24-15-10-14-23-13-8-9-16-25(23)24/h3-5,8-16,26,36H,1-2,6-7,17-21H2,(H,30,35)(H,31,33)(H,32,34)/t26-/m0/s1

AuxInfo 1/1/N:26,27,1,4,5,24,25,2,3,6,10,11,7,9,12,8,22,23,20,28,21,15,13,16,14,29,17,18,19,30,31,32,33,34,35,36/E:(4,5)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s15;s16;s17;s18;s22;s23;s24;s25s26;s20;s19s21;s19s28;s17s29;s18;d17;d18;d19;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s36;/rC:9.1039,4.3958,0;;0,1.0057,0;8.6087,3.527,0;8.6041,5.262,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.6035,3.5243,0;7.5989,5.2593,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.0935,4.3904,0;2.6012,1.5124,0;1.7258,5.0101,0;1.7071,12.01,0;3.5959,3.5151,0;6.0935,4.3878,0;2.5985,2.5124,0;1.7232,6.0101,0;1.7098,11.0101,0;1.7205,7.0101,0;1.7125,10.0101,0;1.7178,8.0101,0;1.7151,9.0101,0;5.0935,4.3851,0;2.5959,3.5124,0;4.0935,4.3824,0;2.5932,4.5124,0;.8398,12.5077,0;.8611,4.5078,0;2.5718,12.5124,0;4.0982,2.6504,0;.8371,13.5077,0;9.6039,4.3971,0;-.4327,-.2506,0;-.4337,1.2544,0;8.8605,3.095,0;8.8536,5.6953,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.356,3.0899,0;7.349,5.6924,0;3.9064,1.258,0;6.0949,3.8878,0;6.0922,4.8878,0;2.0985,2.5111,0;3.0985,2.5137,0;1.2232,6.0087,0;2.2232,6.0114,0;2.2098,11.0114,0;1.2098,11.0087,0;1.2205,7.0087,0;2.2205,7.0114,0;2.2125,10.0114,0;1.2125,10.0087,0;1.2178,8.0087,0;2.2178,8.0114,0;2.2151,9.0114,0;1.2151,9.0087,0;5.0949,3.8851,0;5.0922,4.8851,0;2.0959,3.5111,0;3.8424,4.8148,0;3.0255,4.7635,0;.4074,12.2566,0;.4034,13.7566,0;

Duplicates CHEMBL111993

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111993.sdf

Formula	C₂₉H₃₅N₃O₄
MW	489.61
InChIKey	RWQSGGBAXMOKTH-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.2447
PSA	107.53
MR	140.82
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.58417
PM7_Total_Energy_ev	-5774.22371
PM7_Electronic_Energy_ev	-57529.76985
PM7_Dipole_Debye	3.54592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	478.19
PM7_COSMO_Volue_cubic_ang	632.4
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.2844130931235727
OPENEYE_Name	8-(hydroxyamino)-~{N}-[(1~{S})-1-(1-naphthylmethyl)-2-oxo-2-(2-phenylethylamino)ethyl]-8-oxo-octanamide
SMILES	c1ccc(cc1)CCNC(=O)C(Cc2cccc3c2cccc3)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1cccc2c1cccc2
InChI	1/C29H35N3O4/c33-27(17-6-1-2-7-18-28(34)32-36)31-26(29(35)30-20-19-22-11-4-3-5-12-22)21-24-15-10-14-23-13-8-9-16-25(23)24/h3-5,8-16,26,36H,1-2,6-7,17-21H2,(H,30,35)(H,31,33)(H,32,34)/f/h30-32H
InChI_3D	1S/C29H35N3O4/c33-27(17-6-1-2-7-18-28(34)32-36)31-26(29(35)30-20-19-22-11-4-3-5-12-22)21-24-15-10-14-23-13-8-9-16-25(23)24/h3-5,8-16,26,36H,1-2,6-7,17-21H2,(H,30,35)(H,31,33)(H,32,34)/t26-/m0/s1
AuxInfo	1/1/N:26,27,1,4,5,24,25,2,3,6,10,11,7,9,12,8,22,23,20,28,21,15,13,16,14,29,17,18,19,30,31,32,33,34,35,36/E:(4,5)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s15;s16;s17;s18;s22;s23;s24;s25s26;s20;s19s21;s19s28;s17s29;s18;d17;d18;d19;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s36;/rC:9.1039,4.3958,0;;0,1.0057,0;8.6087,3.527,0;8.6041,5.262,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.6035,3.5243,0;7.5989,5.2593,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.0935,4.3904,0;2.6012,1.5124,0;1.7258,5.0101,0;1.7071,12.01,0;3.5959,3.5151,0;6.0935,4.3878,0;2.5985,2.5124,0;1.7232,6.0101,0;1.7098,11.0101,0;1.7205,7.0101,0;1.7125,10.0101,0;1.7178,8.0101,0;1.7151,9.0101,0;5.0935,4.3851,0;2.5959,3.5124,0;4.0935,4.3824,0;2.5932,4.5124,0;.8398,12.5077,0;.8611,4.5078,0;2.5718,12.5124,0;4.0982,2.6504,0;.8371,13.5077,0;9.6039,4.3971,0;-.4327,-.2506,0;-.4337,1.2544,0;8.8605,3.095,0;8.8536,5.6953,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.356,3.0899,0;7.349,5.6924,0;3.9064,1.258,0;6.0949,3.8878,0;6.0922,4.8878,0;2.0985,2.5111,0;3.0985,2.5137,0;1.2232,6.0087,0;2.2232,6.0114,0;2.2098,11.0114,0;1.2098,11.0087,0;1.2205,7.0087,0;2.2205,7.0114,0;2.2125,10.0114,0;1.2125,10.0087,0;1.2178,8.0087,0;2.2178,8.0114,0;2.2151,9.0114,0;1.2151,9.0087,0;5.0949,3.8851,0;5.0922,4.8851,0;2.0959,3.5111,0;3.8424,4.8148,0;3.0255,4.7635,0;.4074,12.2566,0;.4034,13.7566,0;
Duplicates	CHEMBL111993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111993.sdf