CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189333_s0_p0 (103578)

Formula C₁₇H₃₅NO₂

MW 285.47

InChIKey HSMMSDWNEJLVRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 4.4006

PSA 29.54

MR 88.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.61354

PM7_Total_Energy_ev -3338.98628

PM7_Electronic_Energy_ev -24764.72292

PM7_Dipole_Debye 2.08913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev 0.896

PM7_COSMO_Area_square_ang 388.11

PM7_COSMO_Volue_cubic_ang 422.95

PM7_Electron_Affinity_ev -0.896

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -4.014

PM7_Electronigativity_ev 4.014

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 1.6407531568228106

OPENEYE_Name dodecyl (2~{S})-2-(dimethylamino)propanoate

SMILES C(=O)(C(C)N(C)C)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)[C@@H](N(C)C)C

InChI 1/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3

InChI_3D 1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19,20/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s3;s4s5s17;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;5.5,11.2583,0;.366,-1.366,0;-1.366,.634,0;-2.2321,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.866,.634,0;-1.866,.634,0;-1.366,1.134,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates ChEBI189333_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p0.sdf

Formula	C₁₇H₃₅NO₂
MW	285.47
InChIKey	HSMMSDWNEJLVRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	4.4006
PSA	29.54
MR	88.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.61354
PM7_Total_Energy_ev	-3338.98628
PM7_Electronic_Energy_ev	-24764.72292
PM7_Dipole_Debye	2.08913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	0.896
PM7_COSMO_Area_square_ang	388.11
PM7_COSMO_Volue_cubic_ang	422.95
PM7_Electron_Affinity_ev	-0.896
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-4.014
PM7_Electronigativity_ev	4.014
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	1.6407531568228106
OPENEYE_Name	dodecyl (2~{S})-2-(dimethylamino)propanoate
SMILES	C(=O)(C(C)N(C)C)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)[C@@H](N(C)C)C
InChI	1/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3
InChI_3D	1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19,20/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s3;s4s5s17;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;5.5,11.2583,0;.366,-1.366,0;-1.366,.634,0;-2.2321,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.866,.634,0;-1.866,.634,0;-1.366,1.134,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	ChEBI189333_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p0.sdf