CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9242_s0_p7 (4188)

Formula C₁₈H₃₆NO₂

MW 298.49

InChIKey PUYXTUJWRLOUCW-PZALSCPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 2.6492

PSA 22.9

MR 90.5137

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.48617

PM7_Total_Energy_ev -3468.81182

PM7_Electronic_Energy_ev -31357.1128

PM7_Dipole_Debye 12.66552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.808

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 330.05

PM7_COSMO_Volue_cubic_ang 432.22

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 12.808

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -8.2245

PM7_Electronigativity_ev 8.2245

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 7.378902612632268

OPENEYE_Name (~{S})-[(3~{S})-8-~{tert}-butyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl-ethyl-propyl-ammonium

SMILES C1CC2(CCC1C(C)(C)C)OCC(O2)C[NH+](CC)CCC

Canonical_SMILES CCC[N@@H+](C[C@H]1CO[C@@]2(O1)CC[C@@H](CC2)C(C)(C)C)CC

InChI 1/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/p+1/fC18H36NO2/h19H/q+1

InChI_3D 1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/p+1/t15-,16-,18+/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,15,16,1,2,3,4,17,14,5,6,7,18,8,19,20,21/E:(3,4,5)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s2;s5;s3s4;;;;;;s7;s9;s10;s15;s6s11s12s13;s14s16s17;s5s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;;3.57,.5074,0;2.0197,-.0049,0;7.0658,2.591,0;2.17,3.6062,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;3.9253,2.221,0;6.0867,2.7941,0;3.1492,3.4032,0;5.1075,2.9971,0;-1.3377,-1.1283,0;4.1283,3.2001,0;2.617,-.8182,0;2.6088,.8144,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;-.3831,.3213,0;4.0675,.4576,0;6.9643,2.1015,0;7.1674,3.0806,0;7.5554,2.4895,0;2.0685,3.1166,0;2.2715,4.0958,0;1.6804,3.7077,0;-.3108,-1.5703,0;-1.0752,-2.215,0;-.3706,-2.2749,0;-2.3647,-.6862,0;-1.6002,-.0415,0;-2.3048,.0184,0;-1.7798,-2.1552,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;3.4357,2.3225,0;4.4149,2.1194,0;5.9852,2.3045,0;6.1882,3.2837,0;3.2507,3.8927,0;3.0476,2.9136,0;5.006,2.5075,0;5.209,3.4867,0;4.2298,3.6897,0;

Duplicates ChEBI9242_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p7.sdf

Formula	C₁₈H₃₆NO₂
MW	298.49
InChIKey	PUYXTUJWRLOUCW-PZALSCPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	2.6492
PSA	22.9
MR	90.5137
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.48617
PM7_Total_Energy_ev	-3468.81182
PM7_Electronic_Energy_ev	-31357.1128
PM7_Dipole_Debye	12.66552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.808
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	330.05
PM7_COSMO_Volue_cubic_ang	432.22
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	12.808
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-8.2245
PM7_Electronigativity_ev	8.2245
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	7.378902612632268
OPENEYE_Name	(~{S})-[(3~{S})-8-~{tert}-butyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl-ethyl-propyl-ammonium
SMILES	C1CC2(CCC1C(C)(C)C)OCC(O2)C[NH+](CC)CCC
Canonical_SMILES	CCC[N@@H+](C[C@H]1CO[C@@]2(O1)CC[C@@H](CC2)C(C)(C)C)CC
InChI	1/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/p+1/fC18H36NO2/h19H/q+1
InChI_3D	1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/p+1/t15-,16-,18+/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,15,16,1,2,3,4,17,14,5,6,7,18,8,19,20,21/E:(3,4,5)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s2;s5;s3s4;;;;;;s7;s9;s10;s15;s6s11s12s13;s14s16s17;s5s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;;3.57,.5074,0;2.0197,-.0049,0;7.0658,2.591,0;2.17,3.6062,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;3.9253,2.221,0;6.0867,2.7941,0;3.1492,3.4032,0;5.1075,2.9971,0;-1.3377,-1.1283,0;4.1283,3.2001,0;2.617,-.8182,0;2.6088,.8144,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;-.3831,.3213,0;4.0675,.4576,0;6.9643,2.1015,0;7.1674,3.0806,0;7.5554,2.4895,0;2.0685,3.1166,0;2.2715,4.0958,0;1.6804,3.7077,0;-.3108,-1.5703,0;-1.0752,-2.215,0;-.3706,-2.2749,0;-2.3647,-.6862,0;-1.6002,-.0415,0;-2.3048,.0184,0;-1.7798,-2.1552,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;3.4357,2.3225,0;4.4149,2.1194,0;5.9852,2.3045,0;6.1882,3.2837,0;3.2507,3.8927,0;3.0476,2.9136,0;5.006,2.5075,0;5.209,3.4867,0;4.2298,3.6897,0;
Duplicates	ChEBI9242_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p7.sdf