CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07625_p0 (7106)

Formula C₂₁H₂₈N₂O₄

MW 372.46

InChIKey PHTPPZCTHZHCQD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 4.4639

PSA 82.81

MR 107.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.50582

PM7_Total_Energy_ev -4510.69617

PM7_Electronic_Energy_ev -36413.99424

PM7_Dipole_Debye 3.86217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 420.34

PM7_COSMO_Volue_cubic_ang 464.68

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.4189663504968384

OPENEYE_Name 4-(2-aminoethoxy)-~{N}-(2,5-diethoxyphenyl)-3,5-dimethyl-benzamide

SMILES c1cc(c(cc1OCC)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC

Canonical_SMILES NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC

InChI 1/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)

AuxInfo 1/1/N:16,17,14,15,19,20,1,2,18,21,3,4,5,7,8,6,10,9,11,12,13,22,23,24,25,26,27/E:(3,4)(11,12)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s5;s1d5;s2d9;d7s8;s6;s7;s8;;;;s16;s17;s18;s18;s9s13;d13;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3302,1.49,0;3.4671,2.9951,0;.8675,.4975,0;3.467,1.995,0;5.2022,1.99,0;4.3391,3.4951,0;.8675,1.5027,0;;0,2.0104,0;5.2111,2.9951,0;2.5995,1.4976,0;6.0652,1.4849,0;4.3391,4.4951,0;-1.7321,-2,0;-1.7321,4.0104,0;8.4583,2.8605,0;-.866,-1.5,0;-.866,3.5104,0;7.5937,3.3631,0;9.3228,2.358,0;1.735,2.0001,0;2.5966,.4976,0;0,-1,0;0,3.0104,0;6.7292,3.8656,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.328,.99,0;3.0345,3.2457,0;1.3001,.2469,0;5.8127,1.0534,0;6.4967,1.2323,0;6.3178,1.9164,0;4.8391,4.4951,0;3.8391,4.4951,0;4.3391,4.9951,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-2.1651,-2.25,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;8.207,2.4282,0;8.7095,3.2928,0;-.616,-1.933,0;-1.116,-1.067,0;-.616,3.9434,0;-1.116,3.0774,0;7.845,3.7953,0;7.3424,2.9308,0;9.3213,1.858,0;9.7566,2.6067,0;1.7365,2.5001,0;

Duplicates DB07625_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p0.sdf

Formula	C₂₁H₂₈N₂O₄
MW	372.46
InChIKey	PHTPPZCTHZHCQD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	4.4639
PSA	82.81
MR	107.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.50582
PM7_Total_Energy_ev	-4510.69617
PM7_Electronic_Energy_ev	-36413.99424
PM7_Dipole_Debye	3.86217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	420.34
PM7_COSMO_Volue_cubic_ang	464.68
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.4189663504968384
OPENEYE_Name	4-(2-aminoethoxy)-~{N}-(2,5-diethoxyphenyl)-3,5-dimethyl-benzamide
SMILES	c1cc(c(cc1OCC)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC
Canonical_SMILES	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC
InChI	1/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)
AuxInfo	1/1/N:16,17,14,15,19,20,1,2,18,21,3,4,5,7,8,6,10,9,11,12,13,22,23,24,25,26,27/E:(3,4)(11,12)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s5;s1d5;s2d9;d7s8;s6;s7;s8;;;;s16;s17;s18;s18;s9s13;d13;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3302,1.49,0;3.4671,2.9951,0;.8675,.4975,0;3.467,1.995,0;5.2022,1.99,0;4.3391,3.4951,0;.8675,1.5027,0;;0,2.0104,0;5.2111,2.9951,0;2.5995,1.4976,0;6.0652,1.4849,0;4.3391,4.4951,0;-1.7321,-2,0;-1.7321,4.0104,0;8.4583,2.8605,0;-.866,-1.5,0;-.866,3.5104,0;7.5937,3.3631,0;9.3228,2.358,0;1.735,2.0001,0;2.5966,.4976,0;0,-1,0;0,3.0104,0;6.7292,3.8656,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.328,.99,0;3.0345,3.2457,0;1.3001,.2469,0;5.8127,1.0534,0;6.4967,1.2323,0;6.3178,1.9164,0;4.8391,4.4951,0;3.8391,4.4951,0;4.3391,4.9951,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-2.1651,-2.25,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;8.207,2.4282,0;8.7095,3.2928,0;-.616,-1.933,0;-1.116,-1.067,0;-.616,3.9434,0;-1.116,3.0774,0;7.845,3.7953,0;7.3424,2.9308,0;9.3213,1.858,0;9.7566,2.6067,0;1.7365,2.5001,0;
Duplicates	DB07625_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p0.sdf