CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179061_p7 (95114)

Formula C₁₈H₄₀NO₂

MW 302.52

InChIKey CILLLUONWCSDCK-XMQOBUGYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 3.4298

PSA 68.1

MR 94.9287

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.29735

PM7_Total_Energy_ev -3523.11664

PM7_Electronic_Energy_ev -26531.09712

PM7_Dipole_Debye 34.38954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.091

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 420.49

PM7_COSMO_Volue_cubic_ang 448.13

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 12.091

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -8.033

PM7_Electronigativity_ev 8.033

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 7.950848817151306

OPENEYE_Name [(1~{S},2~{S},4~{S})-2,4-dihydroxy-1-methyl-heptadecyl]ammonium

SMILES CCCCCCCCCCCCCC(CC(C(C)[NH3+])O)O

Canonical_SMILES CCCCCCCCCCCCC[C@@H](C[C@@H]([C@@H]([NH3+])C)O)O

InChI 1/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/p+1/fC18H40NO2/h19H/q+1

InChI_3D 1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/p+1/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/F:m/rA:61cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s2;s14s15;s15s16;s16;s17;s18;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s21;s19;/rC:;-13,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-10,4,0;-12,4,0;-9,4,0;-11,4,0;-12,5,0;-9,5,0;-11,3,0;.5,0,0;0,-.5,0;-.5,0,0;-13,3.5,0;-13,4.5,0;-13.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-10,4.5,0;-10,3.5,0;-12,3.5,0;-9,3.5,0;-11,4.5,0;-12.5,5,0;-11.5,5,0;-8.567,5.25,0;-10.567,2.75,0;-12,5.5,0;

Duplicates ChEBI179061_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p7.sdf

Formula	C₁₈H₄₀NO₂
MW	302.52
InChIKey	CILLLUONWCSDCK-XMQOBUGYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	3.4298
PSA	68.1
MR	94.9287
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.29735
PM7_Total_Energy_ev	-3523.11664
PM7_Electronic_Energy_ev	-26531.09712
PM7_Dipole_Debye	34.38954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.091
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	420.49
PM7_COSMO_Volue_cubic_ang	448.13
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	12.091
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-8.033
PM7_Electronigativity_ev	8.033
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	7.950848817151306
OPENEYE_Name	[(1~{S},2~{S},4~{S})-2,4-dihydroxy-1-methyl-heptadecyl]ammonium
SMILES	CCCCCCCCCCCCCC(CC(C(C)[NH3+])O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](C[C@@H]([C@@H]([NH3+])C)O)O
InChI	1/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/p+1/fC18H40NO2/h19H/q+1
InChI_3D	1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/p+1/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/F:m/rA:61cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s2;s14s15;s15s16;s16;s17;s18;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s21;s19;/rC:;-13,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-10,4,0;-12,4,0;-9,4,0;-11,4,0;-12,5,0;-9,5,0;-11,3,0;.5,0,0;0,-.5,0;-.5,0,0;-13,3.5,0;-13,4.5,0;-13.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-10,4.5,0;-10,3.5,0;-12,3.5,0;-9,3.5,0;-11,4.5,0;-12.5,5,0;-11.5,5,0;-8.567,5.25,0;-10.567,2.75,0;-12,5.5,0;
Duplicates	ChEBI179061_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p7.sdf