CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198707_p7 (2541632)

Formula C₂₄H₂₇N₂O₂

MW 375.49

InChIKey IKYPMSPVXJQZIK-CAEPRGTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 3.2194

PSA 56.76

MR 114.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.97274

PM7_Total_Energy_ev -4268.36873

PM7_Electronic_Energy_ev -38041.04898

PM7_Dipole_Debye 2.947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.803

PM7_LUMO_Energy_ev -3.943

PM7_COSMO_Area_square_ang 398.29

PM7_COSMO_Volue_cubic_ang 488.06

PM7_Electron_Affinity_ev 3.943

PM7_Ionization_Energy_ev 10.803

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -7.373

PM7_Electronigativity_ev 7.373

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 7.924362827988338

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

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

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

InChI 1/C24H26N2O2/c1-28-24(27)23(16-19-12-14-22(25)15-13-19)26(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18,25H2,1H3/p+1/fC24H27N2O2/h26H/q+1

InChI_3D 1S/C24H26N2O2/c1-28-24(27)23(16-19-12-14-22(25)15-13-19)26(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18,25H2,1H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,23,15,16,17,18,24,19,25,26,27,28/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s15;s16;s17;s19s21;s18;s22s23s24;d19;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;s25;s25;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;.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;6.2604,4.4434,0;6.2604,3.5774,0;0,4.5104,0;

Duplicates CHEMBL5198707_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198707_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198707_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198707_p7.sdf

Formula	C₂₄H₂₇N₂O₂
MW	375.49
InChIKey	IKYPMSPVXJQZIK-CAEPRGTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	3.2194
PSA	56.76
MR	114.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.97274
PM7_Total_Energy_ev	-4268.36873
PM7_Electronic_Energy_ev	-38041.04898
PM7_Dipole_Debye	2.947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.803
PM7_LUMO_Energy_ev	-3.943
PM7_COSMO_Area_square_ang	398.29
PM7_COSMO_Volue_cubic_ang	488.06
PM7_Electron_Affinity_ev	3.943
PM7_Ionization_Energy_ev	10.803
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-7.373
PM7_Electronigativity_ev	7.373
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	7.924362827988338
OPENEYE_Name	[(1~{S})-1-[(4-aminophenyl)methyl]-2-methoxy-2-oxo-ethyl]-dibenzyl-ammonium
SMILES	c1ccc(cc1)C[NH+](Cc2ccccc2)C(C(=O)OC)Cc3ccc(cc3)N
Canonical_SMILES	COC(=O)[C@@H]([NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)N
InChI	1/C24H26N2O2/c1-28-24(27)23(16-19-12-14-22(25)15-13-19)26(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18,25H2,1H3/p+1/fC24H27N2O2/h26H/q+1
InChI_3D	1S/C24H26N2O2/c1-28-24(27)23(16-19-12-14-22(25)15-13-19)26(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18,25H2,1H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,23,15,16,17,18,24,19,25,26,27,28/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s15;s16;s17;s19s21;s18;s22s23s24;d19;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;s25;s25;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;.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;6.2604,4.4434,0;6.2604,3.5774,0;0,4.5104,0;
Duplicates	CHEMBL5198707_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198707_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198707_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198707_p7.sdf