CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198220_p0_t0 (2541141)

Formula C₂₄H₂₄N₂O₄

MW 404.46

InChIKey RTPQLMKGNUUQCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.7959

PSA 79.2

MR 115.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.20247

PM7_Total_Energy_ev -4821.52549

PM7_Electronic_Energy_ev -41351.12159

PM7_Dipole_Debye 5.8122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 416.44

PM7_COSMO_Volue_cubic_ang 504.25

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.472685213507892

OPENEYE_Name methyl (2~{S})-2-(dibenzylamino)-3-(4-nitrophenyl)propanoate

SMILES c1ccc(cc1)CN(Cc2ccccc2)C(C(=O)OC)Cc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES COC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)[N](=O)O

InChI 1/C24H24N2O4/c1-30-24(27)23(16-19-12-14-22(15-13-19)26(28)29)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3

InChI_3D 1S/C24H25N2O4/c1-30-24(27)23(16-19-12-14-22(15-13-19)26(28)29)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,29)/t23-/m0/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,23,15,16,17,18,24,19,25,26,28,27,29,30/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(28,29)/CRV:26.5/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s15;s16;s17;s19s21;s22s23s24;s18;s26;d19;d26;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;2.6085,6.5181,0;3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,6.0155,0;2.6055,4.513,0;-1.8787,7.2515,0;-2.7462,5.7489,0;-2.7492,7.7541,0;-3.6167,6.2515,0;-1.8816,6.2514,0;0,2.0104,0;1.732,5.0104,0;-3.6226,7.2566,0;-1.366,3.6444,0;-2.866,2.7783,0;-.366,5.3764,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;-4.4887,7.7566,0;-4.4887,8.7566,0;-.866,2.7783,0;-5.3547,7.2566,0;-2.366,3.6444,0;0,-.5,0;3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,7.0181,0;3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,6.2668,0;2.607,4.013,0;-1.4453,7.5008,0;-2.7454,5.2489,0;-2.7477,8.254,0;-4.049,6.0002,0;-3.299,3.0283,0;-2.433,2.5283,0;-3.116,2.3453,0;.067,5.1264,0;-.116,5.8094,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;-1.299,4.7604,0;

Duplicates CHEMBL5198220_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t0.sdf

Formula	C₂₄H₂₄N₂O₄
MW	404.46
InChIKey	RTPQLMKGNUUQCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.7959
PSA	79.2
MR	115.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.20247
PM7_Total_Energy_ev	-4821.52549
PM7_Electronic_Energy_ev	-41351.12159
PM7_Dipole_Debye	5.8122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	416.44
PM7_COSMO_Volue_cubic_ang	504.25
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.472685213507892
OPENEYE_Name	methyl (2~{S})-2-(dibenzylamino)-3-(4-nitrophenyl)propanoate
SMILES	c1ccc(cc1)CN(Cc2ccccc2)C(C(=O)OC)Cc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	COC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)[N](=O)O
InChI	1/C24H24N2O4/c1-30-24(27)23(16-19-12-14-22(15-13-19)26(28)29)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3
InChI_3D	1S/C24H25N2O4/c1-30-24(27)23(16-19-12-14-22(15-13-19)26(28)29)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,29)/t23-/m0/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,23,15,16,17,18,24,19,25,26,28,27,29,30/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(28,29)/CRV:26.5/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s15;s16;s17;s19s21;s22s23s24;s18;s26;d19;d26;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;2.6085,6.5181,0;3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,6.0155,0;2.6055,4.513,0;-1.8787,7.2515,0;-2.7462,5.7489,0;-2.7492,7.7541,0;-3.6167,6.2515,0;-1.8816,6.2514,0;0,2.0104,0;1.732,5.0104,0;-3.6226,7.2566,0;-1.366,3.6444,0;-2.866,2.7783,0;-.366,5.3764,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;-4.4887,7.7566,0;-4.4887,8.7566,0;-.866,2.7783,0;-5.3547,7.2566,0;-2.366,3.6444,0;0,-.5,0;3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,7.0181,0;3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,6.2668,0;2.607,4.013,0;-1.4453,7.5008,0;-2.7454,5.2489,0;-2.7477,8.254,0;-4.049,6.0002,0;-3.299,3.0283,0;-2.433,2.5283,0;-3.116,2.3453,0;.067,5.1264,0;-.116,5.8094,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;-1.299,4.7604,0;
Duplicates	CHEMBL5198220_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t0.sdf