CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00892_p0 (1029)

Formula C₁₇H₂₈N₂O₃

MW 308.42

InChIKey CMHHMUWAYWTMGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.5275

PSA 64.79

MR 89.9699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.63189

PM7_Total_Energy_ev -3724.64647

PM7_Electronic_Energy_ev -27783.45727

PM7_Dipole_Debye 5.08434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 379.21

PM7_COSMO_Volue_cubic_ang 403.96

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.245549170175873

OPENEYE_Name 2-(diethylamino)ethyl 4-amino-3-butoxy-benzoate

SMILES c1cc(c(cc1C(=O)OCCN(CC)CC)OCCCC)N

Canonical_SMILES CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC

InChI 1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

InChI_3D 1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,13,14,12,1,2,15,16,17,3,4,5,6,7,18,19,20,21,22/E:(2,3)(5,6)/rA:50nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s9;s10;;s12;s15;s5;s13s14s15;d7;s6s16;s7s17;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4641,5.0104,0;4.3243,-4.5075,0;6.0607,-1.51,0;2.5981,4.5104,0;1.7321,4.0104,0;4.3258,-3.5075,0;5.194,-2.0088,0;3.4619,-2.0063,0;.866,3.5104,0;2.5966,-1.505,0;-1.735,2.0001,0;4.3272,-2.5075,0;2.5995,.495,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.3236,-5.0075,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;4.8258,-3.5082,0;3.8258,-3.5068,0;4.9446,-1.5754,0;5.4434,-2.4422,0;3.2113,-2.4389,0;3.7126,-1.5736,0;.616,3.9434,0;1.116,3.0774,0;2.8473,-1.0724,0;2.346,-1.9377,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB00892_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p0.sdf

Formula	C₁₇H₂₈N₂O₃
MW	308.42
InChIKey	CMHHMUWAYWTMGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.5275
PSA	64.79
MR	89.9699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.63189
PM7_Total_Energy_ev	-3724.64647
PM7_Electronic_Energy_ev	-27783.45727
PM7_Dipole_Debye	5.08434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	379.21
PM7_COSMO_Volue_cubic_ang	403.96
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.245549170175873
OPENEYE_Name	2-(diethylamino)ethyl 4-amino-3-butoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OCCN(CC)CC)OCCCC)N
Canonical_SMILES	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
InChI	1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
InChI_3D	1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,13,14,12,1,2,15,16,17,3,4,5,6,7,18,19,20,21,22/E:(2,3)(5,6)/rA:50nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s9;s10;;s12;s15;s5;s13s14s15;d7;s6s16;s7s17;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4641,5.0104,0;4.3243,-4.5075,0;6.0607,-1.51,0;2.5981,4.5104,0;1.7321,4.0104,0;4.3258,-3.5075,0;5.194,-2.0088,0;3.4619,-2.0063,0;.866,3.5104,0;2.5966,-1.505,0;-1.735,2.0001,0;4.3272,-2.5075,0;2.5995,.495,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.3236,-5.0075,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;4.8258,-3.5082,0;3.8258,-3.5068,0;4.9446,-1.5754,0;5.4434,-2.4422,0;3.2113,-2.4389,0;3.7126,-1.5736,0;.616,3.9434,0;1.116,3.0774,0;2.8473,-1.0724,0;2.346,-1.9377,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB00892_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p0.sdf