CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09085_p7 (8740)

Formula C₁₅H₂₅N₂O₂

MW 265.37

InChIKey GKCBAIGFKIBETG-HMDZIZPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 1.2729

PSA 42.77

MR 80.0229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.57284

PM7_Total_Energy_ev -3136.61223

PM7_Electronic_Energy_ev -21367.46065

PM7_Dipole_Debye 22.56979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -4.244

PM7_COSMO_Area_square_ang 339.9

PM7_COSMO_Volue_cubic_ang 355.01

PM7_Electron_Affinity_ev 4.244

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 6.199

PM7_Global_Hardness_ev 3.0995

PM7_Global_Softness_ev 0.32263268269075657

PM7_Chemical_Potential_ev -7.3435

PM7_Electronigativity_ev 7.3435

PM7_Back_Donation_Energy_ev -0.774875

PM7_Electrophilicity_ev 8.699305089530569

OPENEYE_Name 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-ammonium

SMILES c1cc(ccc1C(=O)OCC[NH+](C)C)NCCCC

Canonical_SMILES CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C

InChI 1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1/fC15H25N2O2/h17H/q+1

InChI_3D 1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,4,13,14,15,5,6,7,16,17,18,19/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;;s14;s6s13;s9s10s14;d7;s7s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.4641,5.0104,0;1.866,-4.5,0;.866,-5.5,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;1.866,-5,0;1.866,-4,0;2.366,-4.5,0;.366,-5.5,0;1.366,-5.5,0;.866,-6,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.366,-4.5,0;

Duplicates DB09085_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p7.sdf

Formula	C₁₅H₂₅N₂O₂
MW	265.37
InChIKey	GKCBAIGFKIBETG-HMDZIZPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	1.2729
PSA	42.77
MR	80.0229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.57284
PM7_Total_Energy_ev	-3136.61223
PM7_Electronic_Energy_ev	-21367.46065
PM7_Dipole_Debye	22.56979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-4.244
PM7_COSMO_Area_square_ang	339.9
PM7_COSMO_Volue_cubic_ang	355.01
PM7_Electron_Affinity_ev	4.244
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	6.199
PM7_Global_Hardness_ev	3.0995
PM7_Global_Softness_ev	0.32263268269075657
PM7_Chemical_Potential_ev	-7.3435
PM7_Electronigativity_ev	7.3435
PM7_Back_Donation_Energy_ev	-0.774875
PM7_Electrophilicity_ev	8.699305089530569
OPENEYE_Name	2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-ammonium
SMILES	c1cc(ccc1C(=O)OCC[NH+](C)C)NCCCC
Canonical_SMILES	CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C
InChI	1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1/fC15H25N2O2/h17H/q+1
InChI_3D	1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,4,13,14,15,5,6,7,16,17,18,19/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;;s14;s6s13;s9s10s14;d7;s7s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.4641,5.0104,0;1.866,-4.5,0;.866,-5.5,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;1.866,-5,0;1.866,-4,0;2.366,-4.5,0;.366,-5.5,0;1.366,-5.5,0;.866,-6,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.366,-4.5,0;
Duplicates	DB09085_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p7.sdf