CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00892_p7 (1030)

Formula C₁₇H₂₉N₂O₃

MW 309.43

InChIKey CMHHMUWAYWTMGS-HVBOVOGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.1104

PSA 65.99

MR 91.2276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.10898

PM7_Total_Energy_ev -3731.82633

PM7_Electronic_Energy_ev -27977.61651

PM7_Dipole_Debye 18.4097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev -3.969

PM7_COSMO_Area_square_ang 380.27

PM7_COSMO_Volue_cubic_ang 410.06

PM7_Electron_Affinity_ev 3.969

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 6.731

PM7_Global_Hardness_ev 3.3655

PM7_Global_Softness_ev 0.2971326697370376

PM7_Chemical_Potential_ev -7.3345

PM7_Electronigativity_ev 7.3345

PM7_Back_Donation_Energy_ev -0.841375

PM7_Electrophilicity_ev 7.992109679096717

OPENEYE_Name 2-(4-amino-3-butoxy-benzoyl)oxyethyl-diethyl-ammonium

SMILES c1cc(c(cc1C(=O)OCC[NH+](CC)CC)OCCCC)N

Canonical_SMILES CCCCOc1cc(ccc1N)C(=O)OCC[NH+](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/p+1/fC17H29N2O3/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;6.198,.7218,0;6.926,-2.0113,0;2.5981,4.5104,0;1.7321,4.0104,0;5.6967,-.1435,0;6.0607,-1.51,0;4.3301,-.5075,0;.866,3.5104,0;3.4648,-.0063,0;-1.735,2.0001,0;5.1954,-1.0088,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;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;6.6306,.4712,0;5.7653,.9724,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;4.5808,-.0749,0;4.0795,-.9402,0;.616,3.9434,0;1.116,3.0774,0;3.2142,-.4389,0;3.7155,.4264,0;-2.1673,1.7489,0;-1.7365,2.5001,0;4.9448,-1.4414,0;

Duplicates DB00892_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p7.sdf

Formula	C₁₇H₂₉N₂O₃
MW	309.43
InChIKey	CMHHMUWAYWTMGS-HVBOVOGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.1104
PSA	65.99
MR	91.2276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.10898
PM7_Total_Energy_ev	-3731.82633
PM7_Electronic_Energy_ev	-27977.61651
PM7_Dipole_Debye	18.4097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	-3.969
PM7_COSMO_Area_square_ang	380.27
PM7_COSMO_Volue_cubic_ang	410.06
PM7_Electron_Affinity_ev	3.969
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	6.731
PM7_Global_Hardness_ev	3.3655
PM7_Global_Softness_ev	0.2971326697370376
PM7_Chemical_Potential_ev	-7.3345
PM7_Electronigativity_ev	7.3345
PM7_Back_Donation_Energy_ev	-0.841375
PM7_Electrophilicity_ev	7.992109679096717
OPENEYE_Name	2-(4-amino-3-butoxy-benzoyl)oxyethyl-diethyl-ammonium
SMILES	c1cc(c(cc1C(=O)OCC[NH+](CC)CC)OCCCC)N
Canonical_SMILES	CCCCOc1cc(ccc1N)C(=O)OCC[NH+](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/p+1/fC17H29N2O3/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;6.198,.7218,0;6.926,-2.0113,0;2.5981,4.5104,0;1.7321,4.0104,0;5.6967,-.1435,0;6.0607,-1.51,0;4.3301,-.5075,0;.866,3.5104,0;3.4648,-.0063,0;-1.735,2.0001,0;5.1954,-1.0088,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;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;6.6306,.4712,0;5.7653,.9724,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;4.5808,-.0749,0;4.0795,-.9402,0;.616,3.9434,0;1.116,3.0774,0;3.2142,-.4389,0;3.7155,.4264,0;-2.1673,1.7489,0;-1.7365,2.5001,0;4.9448,-1.4414,0;
Duplicates	DB00892_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00892_p7.sdf