CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177936_s0_p0 (94148)

Formula C₁₈H₃₇NO₂

MW 299.5

InChIKey ZQYNBVSXIQZMEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.6245

PSA 66.48

MR 93.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.29808

PM7_Total_Energy_ev -3488.31607

PM7_Electronic_Energy_ev -25009.18596

PM7_Dipole_Debye 3.8231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev 0.648

PM7_COSMO_Area_square_ang 421.71

PM7_COSMO_Volue_cubic_ang 441.3

PM7_Electron_Affinity_ev -0.648

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 10.764

PM7_Global_Hardness_ev 5.382

PM7_Global_Softness_ev 0.18580453363062058

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.3455

PM7_Electrophilicity_ev 2.082010033444816

OPENEYE_Name (~{E},2~{R},5~{S})-2-aminooctadec-3-ene-1,5-diol

SMILES C(=CC(CCCCCCCCCCCCC)O)C(CO)N

Canonical_SMILES CCCCCCCCCCCCC[C@@H](/C=C/[C@H](CO)N)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

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/b15-14+/t17-,18+/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,1,2,16,17,18,19,20,21/rA:58cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-1.5,2.5981,0;-.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;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;.433,-1.4821,0;.799,1.116,0;.366,1.866,0;-1.25,3.0311,0;-1.299,-1.9821,0;

Duplicates ChEBI177936_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p0.sdf

Formula	C₁₈H₃₇NO₂
MW	299.5
InChIKey	ZQYNBVSXIQZMEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.6245
PSA	66.48
MR	93.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.29808
PM7_Total_Energy_ev	-3488.31607
PM7_Electronic_Energy_ev	-25009.18596
PM7_Dipole_Debye	3.8231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	0.648
PM7_COSMO_Area_square_ang	421.71
PM7_COSMO_Volue_cubic_ang	441.3
PM7_Electron_Affinity_ev	-0.648
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	10.764
PM7_Global_Hardness_ev	5.382
PM7_Global_Softness_ev	0.18580453363062058
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.3455
PM7_Electrophilicity_ev	2.082010033444816
OPENEYE_Name	(~{E},2~{R},5~{S})-2-aminooctadec-3-ene-1,5-diol
SMILES	C(=CC(CCCCCCCCCCCCC)O)C(CO)N
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](/C=C/[C@H](CO)N)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
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/b15-14+/t17-,18+/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,1,2,16,17,18,19,20,21/rA:58cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-1.5,2.5981,0;-.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;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;.433,-1.4821,0;.799,1.116,0;.366,1.866,0;-1.25,3.0311,0;-1.299,-1.9821,0;
Duplicates	ChEBI177936_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177936_s0_p0.sdf