CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198220_p0_t1 (2541142)

Formula C₂₄H₂₅N₂O₄

MW 405.47

InChIKey RTPQLMKGNUUQCC-JCHZLJEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 3.4874

PSA 76.56

MR 118.678

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.38639

PM7_Total_Energy_ev -4828.49417

PM7_Electronic_Energy_ev -41933.31134

PM7_Dipole_Debye 12.96764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.977

PM7_LUMO_Energy_ev -4.32

PM7_COSMO_Area_square_ang 414.16

PM7_COSMO_Volue_cubic_ang 507.28

PM7_Electron_Affinity_ev 4.32

PM7_Ionization_Energy_ev 12.977

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -8.6485

PM7_Electronigativity_ev 8.6485

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 8.640008345847292

OPENEYE_Name dibenzyl-[(1~{S})-2-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]ammonium

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

Canonical_SMILES COC(=O)[C@@H]([NH+](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/p+1/fC24H25N2O4/h25H/q+1

InChI_3D 1S/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/p+1/t23-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,23,15,16,17,18,24,19,26,25,27,28,29,30/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(28,29)/F:m/E:m/CRV:26.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s15;s16;s17;s19s21;s18;s22s23s24;d19;d25;d25;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;s26;/rC:;-4.0104,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.5129,4.8779,0;-3.5129,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5077,4.8779,0;-2.5077,3.1429,0;3.4975,4.8779,0;3.4975,3.1429,0;4.5027,4.8779,0;4.5027,3.1429,0;3,4.0104,0;0,2.0104,0;-2,4.0104,0;5.0104,4.0104,0;1,5.0104,0;.134,6.5104,0;2,4.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;6.0104,4.0104,0;0,4.0104,0;1.866,5.5104,0;6.5104,4.8764,0;6.5104,3.1444,0;.134,5.5104,0;0,-.5,0;-4.5104,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7635,5.3105,0;-3.7635,2.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.259,5.3116,0;-2.259,2.7092,0;3.2469,5.3106,0;3.2469,2.7103,0;4.7514,5.3117,0;4.7514,2.7092,0;-.366,6.5104,0;.634,6.5104,0;.134,7.0104,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,3.5104,0;1,3.5104,0;0,4.5104,0;

Duplicates CHEMBL5198220_p0_t1;CHEMBL5198220_p7_t0;CHEMBL5198220_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t1.sdf

Formula	C₂₄H₂₅N₂O₄
MW	405.47
InChIKey	RTPQLMKGNUUQCC-JCHZLJEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	3.4874
PSA	76.56
MR	118.678
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.38639
PM7_Total_Energy_ev	-4828.49417
PM7_Electronic_Energy_ev	-41933.31134
PM7_Dipole_Debye	12.96764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.977
PM7_LUMO_Energy_ev	-4.32
PM7_COSMO_Area_square_ang	414.16
PM7_COSMO_Volue_cubic_ang	507.28
PM7_Electron_Affinity_ev	4.32
PM7_Ionization_Energy_ev	12.977
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-8.6485
PM7_Electronigativity_ev	8.6485
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	8.640008345847292
OPENEYE_Name	dibenzyl-[(1~{S})-2-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)C[NH+](Cc2ccccc2)C(C(=O)OC)Cc3ccc(cc3)N(=O)=O
Canonical_SMILES	COC(=O)[C@@H]([NH+](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/p+1/fC24H25N2O4/h25H/q+1
InChI_3D	1S/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/p+1/t23-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,23,15,16,17,18,24,19,26,25,27,28,29,30/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(28,29)/F:m/E:m/CRV:26.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s15;s16;s17;s19s21;s18;s22s23s24;d19;d25;d25;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;s26;/rC:;-4.0104,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.5129,4.8779,0;-3.5129,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5077,4.8779,0;-2.5077,3.1429,0;3.4975,4.8779,0;3.4975,3.1429,0;4.5027,4.8779,0;4.5027,3.1429,0;3,4.0104,0;0,2.0104,0;-2,4.0104,0;5.0104,4.0104,0;1,5.0104,0;.134,6.5104,0;2,4.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;6.0104,4.0104,0;0,4.0104,0;1.866,5.5104,0;6.5104,4.8764,0;6.5104,3.1444,0;.134,5.5104,0;0,-.5,0;-4.5104,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7635,5.3105,0;-3.7635,2.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.259,5.3116,0;-2.259,2.7092,0;3.2469,5.3106,0;3.2469,2.7103,0;4.7514,5.3117,0;4.7514,2.7092,0;-.366,6.5104,0;.634,6.5104,0;.134,7.0104,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,3.5104,0;1,3.5104,0;0,4.5104,0;
Duplicates	CHEMBL5198220_p0_t1;CHEMBL5198220_p7_t0;CHEMBL5198220_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198220_p0_t1.sdf