CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9242_s0_p0 (4187)

Formula C₁₈H₃₅NO₂

MW 297.48

InChIKey PUYXTUJWRLOUCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.0663

PSA 21.7

MR 89.256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.30083

PM7_Total_Energy_ev -3461.07755

PM7_Electronic_Energy_ev -30196.35686

PM7_Dipole_Debye 2.17531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev 2.111

PM7_COSMO_Area_square_ang 338.08

PM7_COSMO_Volue_cubic_ang 430.75

PM7_Electron_Affinity_ev -2.111

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 10.663

PM7_Global_Hardness_ev 5.3315

PM7_Global_Softness_ev 0.18756447528838038

PM7_Chemical_Potential_ev -3.2205

PM7_Electronigativity_ev 3.2205

PM7_Back_Donation_Energy_ev -1.332875

PM7_Electrophilicity_ev 0.9726737550407952

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

SMILES C1CC2(CCC1C(C)(C)C)OCC(O2)CN(CC)CCC

Canonical_SMILES CCCN(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

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/t15-,16-,18+/m0/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9768,4.1414,0;2.6354,4.531,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;3.9253,2.221,0;6.0273,3.8276,0;3.3819,3.8655,0;5.0778,3.5139,0;-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;6.82,4.6162,0;7.1337,3.6667,0;7.4516,4.2983,0;2.3027,4.1577,0;2.9681,4.9042,0;2.2621,4.8637,0;-.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;6.1842,3.3529,0;5.8705,4.3024,0;3.0491,3.4923,0;3.7146,4.2388,0;5.2347,3.0391,0;4.9209,3.9886,0;

Duplicates ChEBI9242_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p0.sdf

Formula	C₁₈H₃₅NO₂
MW	297.48
InChIKey	PUYXTUJWRLOUCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.0663
PSA	21.7
MR	89.256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.30083
PM7_Total_Energy_ev	-3461.07755
PM7_Electronic_Energy_ev	-30196.35686
PM7_Dipole_Debye	2.17531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	2.111
PM7_COSMO_Area_square_ang	338.08
PM7_COSMO_Volue_cubic_ang	430.75
PM7_Electron_Affinity_ev	-2.111
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	10.663
PM7_Global_Hardness_ev	5.3315
PM7_Global_Softness_ev	0.18756447528838038
PM7_Chemical_Potential_ev	-3.2205
PM7_Electronigativity_ev	3.2205
PM7_Back_Donation_Energy_ev	-1.332875
PM7_Electrophilicity_ev	0.9726737550407952
OPENEYE_Name	~{N}-[[(3~{S})-8-~{tert}-butyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-~{N}-ethyl-propan-1-amine
SMILES	C1CC2(CCC1C(C)(C)C)OCC(O2)CN(CC)CCC
Canonical_SMILES	CCCN(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
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/t15-,16-,18+/m0/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9768,4.1414,0;2.6354,4.531,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;3.9253,2.221,0;6.0273,3.8276,0;3.3819,3.8655,0;5.0778,3.5139,0;-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;6.82,4.6162,0;7.1337,3.6667,0;7.4516,4.2983,0;2.3027,4.1577,0;2.9681,4.9042,0;2.2621,4.8637,0;-.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;6.1842,3.3529,0;5.8705,4.3024,0;3.0491,3.4923,0;3.7146,4.2388,0;5.2347,3.0391,0;4.9209,3.9886,0;
Duplicates	ChEBI9242_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9242_s0_p0.sdf