CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09085_p0 (8739)

Formula C₁₅H₂₄N₂O₂

MW 264.37

InChIKey GKCBAIGFKIBETG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.69

PSA 41.57

MR 78.7652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.01131

PM7_Total_Energy_ev -3129.60016

PM7_Electronic_Energy_ev -21070.03333

PM7_Dipole_Debye 5.91508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 337.05

PM7_COSMO_Volue_cubic_ang 350.3

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.217

PM7_Electronigativity_ev 4.217

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.111504274519117

OPENEYE_Name 2-(dimethylamino)ethyl 4-(butylamino)benzoate

SMILES c1cc(ccc1C(=O)OCCN(C)C)NCCCC

Canonical_SMILES CCCCNc1ccc(cc1)C(=O)OCCN(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

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

AuxInfo 1/0/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)/rA:43nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,-5,0;1.7321,-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;-.25,-4.567,0;.25,-5.433,0;-.433,-5.25,0;1.4821,-5.433,0;1.9821,-4.567,0;2.1651,-5.25,0;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;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;

Duplicates DB09085_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p0.sdf

Formula	C₁₅H₂₄N₂O₂
MW	264.37
InChIKey	GKCBAIGFKIBETG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.69
PSA	41.57
MR	78.7652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.01131
PM7_Total_Energy_ev	-3129.60016
PM7_Electronic_Energy_ev	-21070.03333
PM7_Dipole_Debye	5.91508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	337.05
PM7_COSMO_Volue_cubic_ang	350.3
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.217
PM7_Electronigativity_ev	4.217
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.111504274519117
OPENEYE_Name	2-(dimethylamino)ethyl 4-(butylamino)benzoate
SMILES	c1cc(ccc1C(=O)OCCN(C)C)NCCCC
Canonical_SMILES	CCCCNc1ccc(cc1)C(=O)OCCN(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
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
AuxInfo	1/0/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)/rA:43nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,-5,0;1.7321,-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;-.25,-4.567,0;.25,-5.433,0;-.433,-5.25,0;1.4821,-5.433,0;1.9821,-4.567,0;2.1651,-5.25,0;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;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;
Duplicates	DB09085_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09085_p0.sdf