CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177936_s0_p7 (94149)

Formula C₁₈H₃₈NO₂

MW 300.5

InChIKey ZQYNBVSXIQZMEO-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 13

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.9

logP 3.2074

PSA 68.1

MR 94.4547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.96214

PM7_Total_Energy_ev -3495.17129

PM7_Electronic_Energy_ev -25215.47377

PM7_Dipole_Debye 37.10865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.049

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 424.57

PM7_COSMO_Volue_cubic_ang 441.25

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 12.049

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -8.024

PM7_Electronigativity_ev 8.024

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 7.9980839751552795

OPENEYE_Name [(~{E},1~{R},4~{S})-4-hydroxy-1-(hydroxymethyl)heptadec-2-enyl]ammonium

SMILES C(=CC(CCCCCCCCCCCCC)O)C(CO)[NH3+]

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

InChI 1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(21)15-14-17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1

InChI_3D 1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(21)15-14-17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,1,2,16,17,18,19,20,21/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;s1s16;s2s15;s17;s16;s18;s1;s2;s3;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;s18;s19;s19;s20;s21;s19;/rC:;-.5,-.866,0;6.5,-12.9904,0;6,-12.1244,0;5.5,-11.2583,0;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;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-1.366,.366,0;1.2321,1.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;5.567,-12.3744,0;6.433,-11.8744,0;5.067,-11.5083,0;5.933,-11.0083,0;4.567,-10.6423,0;5.433,-10.1423,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;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;.616,.933,0;.116,1.799,0;-.75,1.299,0;.433,-1.4821,0;-1.616,.799,0;-1.116,-.067,0;1.6651,1.616,0;-1.299,-1.9821,0;-1.799,.116,0;

Duplicates ChEBI177936_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p7.sdf

Formula	C₁₈H₃₈NO₂
MW	300.5
InChIKey	ZQYNBVSXIQZMEO-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	13
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.9
logP	3.2074
PSA	68.1
MR	94.4547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.96214
PM7_Total_Energy_ev	-3495.17129
PM7_Electronic_Energy_ev	-25215.47377
PM7_Dipole_Debye	37.10865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.049
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	424.57
PM7_COSMO_Volue_cubic_ang	441.25
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	12.049
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-8.024
PM7_Electronigativity_ev	8.024
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	7.9980839751552795
OPENEYE_Name	[(~{E},1~{R},4~{S})-4-hydroxy-1-(hydroxymethyl)heptadec-2-enyl]ammonium
SMILES	C(=CC(CCCCCCCCCCCCC)O)C(CO)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](/C=C/[C@H](CO)[NH3+])O
InChI	1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(21)15-14-17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1
InChI_3D	1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(21)15-14-17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,1,2,16,17,18,19,20,21/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;s1s16;s2s15;s17;s16;s18;s1;s2;s3;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;s18;s19;s19;s20;s21;s19;/rC:;-.5,-.866,0;6.5,-12.9904,0;6,-12.1244,0;5.5,-11.2583,0;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;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-1.366,.366,0;1.2321,1.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;5.567,-12.3744,0;6.433,-11.8744,0;5.067,-11.5083,0;5.933,-11.0083,0;4.567,-10.6423,0;5.433,-10.1423,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;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;.616,.933,0;.116,1.799,0;-.75,1.299,0;.433,-1.4821,0;-1.616,.799,0;-1.116,-.067,0;1.6651,1.616,0;-1.299,-1.9821,0;-1.799,.116,0;
Duplicates	ChEBI177936_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p7.sdf