CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07625_p7 (7107)

Formula C₂₁H₂₉N₂O₄

MW 373.47

InChIKey PHTPPZCTHZHCQD-MORRVFPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0468

PSA 84.43

MR 108.45

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.52465

PM7_Total_Energy_ev -4517.34041

PM7_Electronic_Energy_ev -36738.80314

PM7_Dipole_Debye 36.8908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -4.288

PM7_COSMO_Area_square_ang 422.7

PM7_COSMO_Volue_cubic_ang 467.08

PM7_Electron_Affinity_ev 4.288

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 5.418

PM7_Global_Hardness_ev 2.709

PM7_Global_Softness_ev 0.36913990402362495

PM7_Chemical_Potential_ev -6.997

PM7_Electronigativity_ev 6.997

PM7_Back_Donation_Energy_ev -0.67725

PM7_Electrophilicity_ev 9.036177371723884

OPENEYE_Name 2-[4-[(2,5-diethoxyphenyl)carbamoyl]-2,6-dimethyl-phenoxy]ethylammonium

SMILES c1cc(c(cc1OCC)NC(=O)c2cc(c(c(c2)C)OCC[NH3+])C)OCC

Canonical_SMILES [NH3+]CCOc1c(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)/p+1/fC21H29N2O4/h22-23H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.1177,3.3681,0;4.9808,1.863,0;.8675,.4975,0;4.1177,2.3681,0;4.9897,3.8682,0;5.8528,2.3631,0;.8675,1.5027,0;;0,2.0104,0;5.8617,3.3682,0;3.2502,1.8707,0;4.9897,4.8682,0;6.7158,1.858,0;-1.7321,-2,0;-1.7321,4.0104,0;7.3857,6.2387,0;-.866,-1.5,0;-.866,3.5104,0;7.3827,5.2387,0;7.3887,7.2387,0;2.3856,2.3732,0;3.2472,.8707,0;0,-1,0;0,3.0104,0;7.3798,4.2387,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6851,3.6188,0;4.9786,1.363,0;1.3001,.2469,0;4.4897,4.8682,0;5.4897,4.8682,0;4.9897,5.3682,0;6.9684,2.2895,0;6.4633,1.4264,0;7.1474,1.6054,0;-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;6.8857,6.2402,0;7.8857,6.2372,0;-.616,-1.933,0;-1.116,-1.067,0;-.616,3.9434,0;-1.116,3.0774,0;7.8827,5.2372,0;6.8828,5.2402,0;6.8887,7.2402,0;7.8886,7.2372,0;2.3871,2.8732,0;7.3901,7.7387,0;

Duplicates DB07625_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p7.sdf

Formula	C₂₁H₂₉N₂O₄
MW	373.47
InChIKey	PHTPPZCTHZHCQD-MORRVFPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0468
PSA	84.43
MR	108.45
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.52465
PM7_Total_Energy_ev	-4517.34041
PM7_Electronic_Energy_ev	-36738.80314
PM7_Dipole_Debye	36.8908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-4.288
PM7_COSMO_Area_square_ang	422.7
PM7_COSMO_Volue_cubic_ang	467.08
PM7_Electron_Affinity_ev	4.288
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	5.418
PM7_Global_Hardness_ev	2.709
PM7_Global_Softness_ev	0.36913990402362495
PM7_Chemical_Potential_ev	-6.997
PM7_Electronigativity_ev	6.997
PM7_Back_Donation_Energy_ev	-0.67725
PM7_Electrophilicity_ev	9.036177371723884
OPENEYE_Name	2-[4-[(2,5-diethoxyphenyl)carbamoyl]-2,6-dimethyl-phenoxy]ethylammonium
SMILES	c1cc(c(cc1OCC)NC(=O)c2cc(c(c(c2)C)OCC[NH3+])C)OCC
Canonical_SMILES	[NH3+]CCOc1c(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)/p+1/fC21H29N2O4/h22-23H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.1177,3.3681,0;4.9808,1.863,0;.8675,.4975,0;4.1177,2.3681,0;4.9897,3.8682,0;5.8528,2.3631,0;.8675,1.5027,0;;0,2.0104,0;5.8617,3.3682,0;3.2502,1.8707,0;4.9897,4.8682,0;6.7158,1.858,0;-1.7321,-2,0;-1.7321,4.0104,0;7.3857,6.2387,0;-.866,-1.5,0;-.866,3.5104,0;7.3827,5.2387,0;7.3887,7.2387,0;2.3856,2.3732,0;3.2472,.8707,0;0,-1,0;0,3.0104,0;7.3798,4.2387,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6851,3.6188,0;4.9786,1.363,0;1.3001,.2469,0;4.4897,4.8682,0;5.4897,4.8682,0;4.9897,5.3682,0;6.9684,2.2895,0;6.4633,1.4264,0;7.1474,1.6054,0;-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;6.8857,6.2402,0;7.8857,6.2372,0;-.616,-1.933,0;-1.116,-1.067,0;-.616,3.9434,0;-1.116,3.0774,0;7.8827,5.2372,0;6.8828,5.2402,0;6.8887,7.2402,0;7.8886,7.2372,0;2.3871,2.8732,0;7.3901,7.7387,0;
Duplicates	DB07625_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07625_p7.sdf