CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188352_m2_s0_p7 (2530328)

Formula C₂₃H₂₅N₂O₃

MW 377.46

InChIKey CZFDZSUVLXEVBS-GICVFCQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.5618

PSA 86.2

MR 111.455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.1708

PM7_Total_Energy_ev -4413.90354

PM7_Electronic_Energy_ev -36050.8619

PM7_Dipole_Debye 21.56445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 421.51

PM7_COSMO_Volue_cubic_ang 462.67

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 6.883

PM7_Global_Hardness_ev 3.4415

PM7_Global_Softness_ev 0.2905709719599012

PM7_Chemical_Potential_ev -7.2595

PM7_Electronigativity_ev 7.2595

PM7_Back_Donation_Energy_ev -0.860375

PM7_Electrophilicity_ev 7.656594544530002

OPENEYE_Name [(2~{R})-2-[[3-(3-ethoxyphenyl)benzoyl]amino]-2-(3-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(cc(c1)C(=O)NC(c2cccc(c2)O)C[NH3+])c3cccc(c3)OCC

Canonical_SMILES CCOc1cccc(c1)c1cccc(c1)C(=O)N[C@H](c1cccc(c1)O)C[NH3+]

InChI 1/C23H24N2O3/c1-2-28-21-11-5-7-17(14-21)16-6-3-9-19(12-16)23(27)25-22(15-24)18-8-4-10-20(26)13-18/h3-14,22,26H,2,15,24H2,1H3,(H,25,27)/p+1/fC23H25N2O3/h24-25H/q+1

InChI_3D 1S/C23H24N2O3/c1-2-28-21-11-5-7-17(14-21)16-6-3-9-19(12-16)23(27)25-22(15-24)18-8-4-10-20(26)13-18/h3-14,22,26H,2,15,24H2,1H3,(H,25,27)/p+1/t22-/m0/s1

AuxInfo 1/1/N:20,22,1,3,2,4,5,7,6,9,8,10,12,11,21,13,14,16,15,18,17,23,19,24,25,27,26,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;;;;s4d10;s5d11s13;d6s10;s7d12;d8s11;d9s12;s15;;;s20;s16s21;s21;s19s23;d19;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s27;s24;/rC:-.8675,.4975,0;3.4678,-.0038,0;.0037,7.7617,0;;2.6003,.4937,0;-.8675,1.5027,0;-.0007,6.7617,0;3.4678,-1.009,0;-.8661,8.2656,0;.8675,1.5027,0;1.7328,-1.009,0;-1.7358,6.7643,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;2.6003,-1.5167,0;-1.7403,7.7694,0;0,3.0104,0;2.9663,-3.8827,0;-1.866,4.5104,0;3.4663,-3.0167,0;-.866,4.5104,0;-2.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-2.6056,8.2707,0;2.6003,-2.5167,0;-1.3001,.2469,0;3.9004,.2469,0;.4374,8.0104,0;0,-.5,0;2.6003,.9937,0;-1.3012,1.7514,0;.4319,6.511,0;3.9015,-1.2577,0;-.8639,8.7656,0;1.3012,1.7514,0;1.2991,-1.2577,0;-2.1685,6.5136,0;3.3993,-4.1327,0;2.5333,-3.6327,0;2.7163,-4.3157,0;-1.866,4.0104,0;-1.866,5.0104,0;3.8993,-3.2667,0;3.7163,-2.5836,0;-.366,4.5104,0;-2.866,4.0104,0;-2.866,5.0104,0;-1.299,3.2604,0;-2.6049,8.7707,0;-3.366,4.5104,0;

Duplicates CHEMBL5188352_m2_s0_p7;CHEMBL5221856_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188352_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188352_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188352_m2_s0_p7.sdf

Formula	C₂₃H₂₅N₂O₃
MW	377.46
InChIKey	CZFDZSUVLXEVBS-GICVFCQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.5618
PSA	86.2
MR	111.455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.1708
PM7_Total_Energy_ev	-4413.90354
PM7_Electronic_Energy_ev	-36050.8619
PM7_Dipole_Debye	21.56445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	421.51
PM7_COSMO_Volue_cubic_ang	462.67
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	6.883
PM7_Global_Hardness_ev	3.4415
PM7_Global_Softness_ev	0.2905709719599012
PM7_Chemical_Potential_ev	-7.2595
PM7_Electronigativity_ev	7.2595
PM7_Back_Donation_Energy_ev	-0.860375
PM7_Electrophilicity_ev	7.656594544530002
OPENEYE_Name	[(2~{R})-2-[[3-(3-ethoxyphenyl)benzoyl]amino]-2-(3-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(cc(c1)C(=O)NC(c2cccc(c2)O)C[NH3+])c3cccc(c3)OCC
Canonical_SMILES	CCOc1cccc(c1)c1cccc(c1)C(=O)N[C@H](c1cccc(c1)O)C[NH3+]
InChI	1/C23H24N2O3/c1-2-28-21-11-5-7-17(14-21)16-6-3-9-19(12-16)23(27)25-22(15-24)18-8-4-10-20(26)13-18/h3-14,22,26H,2,15,24H2,1H3,(H,25,27)/p+1/fC23H25N2O3/h24-25H/q+1
InChI_3D	1S/C23H24N2O3/c1-2-28-21-11-5-7-17(14-21)16-6-3-9-19(12-16)23(27)25-22(15-24)18-8-4-10-20(26)13-18/h3-14,22,26H,2,15,24H2,1H3,(H,25,27)/p+1/t22-/m0/s1
AuxInfo	1/1/N:20,22,1,3,2,4,5,7,6,9,8,10,12,11,21,13,14,16,15,18,17,23,19,24,25,27,26,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;;;;s4d10;s5d11s13;d6s10;s7d12;d8s11;d9s12;s15;;;s20;s16s21;s21;s19s23;d19;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s27;s24;/rC:-.8675,.4975,0;3.4678,-.0038,0;.0037,7.7617,0;;2.6003,.4937,0;-.8675,1.5027,0;-.0007,6.7617,0;3.4678,-1.009,0;-.8661,8.2656,0;.8675,1.5027,0;1.7328,-1.009,0;-1.7358,6.7643,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;2.6003,-1.5167,0;-1.7403,7.7694,0;0,3.0104,0;2.9663,-3.8827,0;-1.866,4.5104,0;3.4663,-3.0167,0;-.866,4.5104,0;-2.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-2.6056,8.2707,0;2.6003,-2.5167,0;-1.3001,.2469,0;3.9004,.2469,0;.4374,8.0104,0;0,-.5,0;2.6003,.9937,0;-1.3012,1.7514,0;.4319,6.511,0;3.9015,-1.2577,0;-.8639,8.7656,0;1.3012,1.7514,0;1.2991,-1.2577,0;-2.1685,6.5136,0;3.3993,-4.1327,0;2.5333,-3.6327,0;2.7163,-4.3157,0;-1.866,4.0104,0;-1.866,5.0104,0;3.8993,-3.2667,0;3.7163,-2.5836,0;-.366,4.5104,0;-2.866,4.0104,0;-2.866,5.0104,0;-1.299,3.2604,0;-2.6049,8.7707,0;-3.366,4.5104,0;
Duplicates	CHEMBL5188352_m2_s0_p7;CHEMBL5221856_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188352_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188352_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188352_m2_s0_p7.sdf