CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17862_p7 (6682)

Formula C₁₈H₃₈NO₂

MW 300.5

InChIKey KBUNOSOGGAARKZ-QZMCXYAENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 3.6396

PSA 64.94

MR 93.9669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.52655

PM7_Total_Energy_ev -3495.7087

PM7_Electronic_Energy_ev -25559.0024

PM7_Dipole_Debye 37.62641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.032

PM7_LUMO_Energy_ev -4.335

PM7_COSMO_Area_square_ang 418.55

PM7_COSMO_Volue_cubic_ang 440.77

PM7_Electron_Affinity_ev 4.335

PM7_Ionization_Energy_ev 12.032

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -8.1835

PM7_Electronigativity_ev 8.1835

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 8.700749935039626

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]ammonium

SMILES C(=O)(CCCCCCCCCCCCCCC)C(CO)[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]

InChI 1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1

InChI_3D 1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,1,19,21,20/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s1s17;s18;d1;s17;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;s16;s17;s17;s18;s19;s19;s21;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.366,1.366,0;-.5,.866,0;-1,1.7321,0;1,0,0;1.2321,1.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.616,.933,0;.116,1.799,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;1.6651,1.616,0;-1.25,2.1651,0;

Duplicates ChEBI17862_p7;ChEBI46966_s0_p7;ChEBI58299

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17862_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17862_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17862_p7.sdf

Formula	C₁₈H₃₈NO₂
MW	300.5
InChIKey	KBUNOSOGGAARKZ-QZMCXYAENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	3.6396
PSA	64.94
MR	93.9669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.52655
PM7_Total_Energy_ev	-3495.7087
PM7_Electronic_Energy_ev	-25559.0024
PM7_Dipole_Debye	37.62641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.032
PM7_LUMO_Energy_ev	-4.335
PM7_COSMO_Area_square_ang	418.55
PM7_COSMO_Volue_cubic_ang	440.77
PM7_Electron_Affinity_ev	4.335
PM7_Ionization_Energy_ev	12.032
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-8.1835
PM7_Electronigativity_ev	8.1835
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	8.700749935039626
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]ammonium
SMILES	C(=O)(CCCCCCCCCCCCCCC)C(CO)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]
InChI	1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1
InChI_3D	1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,1,19,21,20/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s1s17;s18;d1;s17;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;s16;s17;s17;s18;s19;s19;s21;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.366,1.366,0;-.5,.866,0;-1,1.7321,0;1,0,0;1.2321,1.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.616,.933,0;.116,1.799,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;1.6651,1.616,0;-1.25,2.1651,0;
Duplicates	ChEBI17862_p7;ChEBI46966_s0_p7;ChEBI58299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17862_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17862_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17862_p7.sdf