CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185882_t0 (100468)

Formula C₁₅H₂₄N₂O₃

MW 280.37

InChIKey VGCNHTQKPJXAHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.594

PSA 58.56

MR 78.9731

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.55446

PM7_Total_Energy_ev -3422.9095

PM7_Electronic_Energy_ev -23216.91556

PM7_Dipole_Debye 8.85834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 344.55

PM7_COSMO_Volue_cubic_ang 363.57

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.2103879105188007

OPENEYE_Name 2-[4-(butylamino)benzoyl]oxy-~{N},~{N}-dimethyl-ethanamine oxide

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

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

InChI 1/C15H24N2O3/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)20-12-11-17(2,3)19/h6-9,16H,4-5,10-12H2,1-3H3

InChI_3D 1S/C15H24N2O3/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)20-12-11-17(2,3)19/h6-9,19H,4-5,10-12H2,1-3H3/p+1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,13,14,15,5,6,7,16,17,19,18,20/E:(2,3)(6,7)(8,9)/CRV:17+1,19-1/rA:44nCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;;s14;s6s13;s9s10s14;s17;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;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;-.134,-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;

Duplicates ChEBI185882_t0;ChEBI185882_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185882_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185882_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185882_t0.sdf

Formula	C₁₅H₂₄N₂O₃
MW	280.37
InChIKey	VGCNHTQKPJXAHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.594
PSA	58.56
MR	78.9731
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.55446
PM7_Total_Energy_ev	-3422.9095
PM7_Electronic_Energy_ev	-23216.91556
PM7_Dipole_Debye	8.85834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	344.55
PM7_COSMO_Volue_cubic_ang	363.57
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.2103879105188007
OPENEYE_Name	2-[4-(butylamino)benzoyl]oxy-~{N},~{N}-dimethyl-ethanamine oxide
SMILES	c1cc(ccc1C(=O)OCC[N+](C)(C)[O-])NCCCC
Canonical_SMILES	CCCCNc1ccc(cc1)C(=O)OCC[N+](O)(C)C
InChI	1/C15H24N2O3/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)20-12-11-17(2,3)19/h6-9,16H,4-5,10-12H2,1-3H3
InChI_3D	1S/C15H24N2O3/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)20-12-11-17(2,3)19/h6-9,19H,4-5,10-12H2,1-3H3/p+1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,13,14,15,5,6,7,16,17,19,18,20/E:(2,3)(6,7)(8,9)/CRV:17+1,19-1/rA:44nCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;;s14;s6s13;s9s10s14;s17;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;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;-.134,-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;
Duplicates	ChEBI185882_t0;ChEBI185882_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185882_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185882_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185882_t0.sdf