CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185814_t1 (100403)

Formula C₁₉H₃₃NO₂

MW 307.48

InChIKey NWSIENPWYMUHON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 4.6755

PSA 38.66

MR 99.155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.80185

PM7_Total_Energy_ev -3554.05392

PM7_Electronic_Energy_ev -26339.56387

PM7_Dipole_Debye 4.5625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 409.77

PM7_COSMO_Volue_cubic_ang 451.73

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -5.559

PM7_Electronigativity_ev 5.559

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 3.3862021696252467

OPENEYE_Name methyl (2~{R})-2-[(~{E})-pentadec-1-enyl]-2~{H}-azirine-3-carboxylate

SMILES C1(C(=N1)C(=O)OC)C=CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]1N=C1C(=O)OC

InChI 1/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-17H,3-14H2,1-2H3

InChI_3D 1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-17H,3-14H2,1-2H3/b16-15+/t17-/m1/s1

AuxInfo 1/0/N:6,7,9,11,13,15,17,19,18,16,14,12,10,8,3,2,1,5,4,20,21,22/rA:55cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w2;;s1s4;;;s3;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s1d5;d4;s4s7;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;.3033,-1.7235,0;-.463,-2.366,0;-1.8658,-.5005,0;-1,0,0;1.7898,-15.1693,0;-2.731,-2.0009,0;-.2897,-3.3509,0;1.6165,-14.1845,0;-.1164,-4.3358,0;1.4432,-13.1996,0;.0569,-5.3206,0;1.2699,-12.2147,0;.2302,-6.3055,0;1.0966,-11.2299,0;.4034,-7.2904,0;.9233,-10.245,0;.5767,-8.2753,0;.75,-9.2601,0;-.5,.8682,0;-2.7321,-.0009,0;-1.8652,-1.5005,0;.47,.1707,0;.773,-1.8947,0;-.9328,-2.1949,0;1.2974,-15.256,0;2.2822,-15.0827,0;1.8764,-15.6618,0;-2.4807,-2.4338,0;-2.9812,-1.5681,0;-3.1638,-2.2512,0;-.7822,-3.4376,0;.2027,-3.2643,0;2.1089,-14.0978,0;1.1241,-14.2711,0;-.6089,-4.4224,0;.376,-4.2491,0;1.9356,-13.113,0;.9508,-13.2863,0;-.4356,-5.4073,0;.5493,-5.234,0;1.7623,-12.1281,0;.7775,-12.3014,0;-.2623,-6.3922,0;.7226,-6.2189,0;1.5891,-11.1432,0;.6042,-11.3165,0;-.089,-7.377,0;.8959,-7.2037,0;1.4158,-10.1583,0;.4309,-10.3316,0;.0843,-8.3619,0;1.0692,-8.1886,0;1.2425,-9.1735,0;.2576,-9.3468,0;

Duplicates ChEBI185814_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t1.sdf

Formula	C₁₉H₃₃NO₂
MW	307.48
InChIKey	NWSIENPWYMUHON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	4.6755
PSA	38.66
MR	99.155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.80185
PM7_Total_Energy_ev	-3554.05392
PM7_Electronic_Energy_ev	-26339.56387
PM7_Dipole_Debye	4.5625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	409.77
PM7_COSMO_Volue_cubic_ang	451.73
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-5.559
PM7_Electronigativity_ev	5.559
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	3.3862021696252467
OPENEYE_Name	methyl (2~{R})-2-[(~{E})-pentadec-1-enyl]-2~{H}-azirine-3-carboxylate
SMILES	C1(C(=N1)C(=O)OC)C=CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]1N=C1C(=O)OC
InChI	1/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-17H,3-14H2,1-2H3
InChI_3D	1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-17H,3-14H2,1-2H3/b16-15+/t17-/m1/s1
AuxInfo	1/0/N:6,7,9,11,13,15,17,19,18,16,14,12,10,8,3,2,1,5,4,20,21,22/rA:55cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w2;;s1s4;;;s3;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s1d5;d4;s4s7;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;.3033,-1.7235,0;-.463,-2.366,0;-1.8658,-.5005,0;-1,0,0;1.7898,-15.1693,0;-2.731,-2.0009,0;-.2897,-3.3509,0;1.6165,-14.1845,0;-.1164,-4.3358,0;1.4432,-13.1996,0;.0569,-5.3206,0;1.2699,-12.2147,0;.2302,-6.3055,0;1.0966,-11.2299,0;.4034,-7.2904,0;.9233,-10.245,0;.5767,-8.2753,0;.75,-9.2601,0;-.5,.8682,0;-2.7321,-.0009,0;-1.8652,-1.5005,0;.47,.1707,0;.773,-1.8947,0;-.9328,-2.1949,0;1.2974,-15.256,0;2.2822,-15.0827,0;1.8764,-15.6618,0;-2.4807,-2.4338,0;-2.9812,-1.5681,0;-3.1638,-2.2512,0;-.7822,-3.4376,0;.2027,-3.2643,0;2.1089,-14.0978,0;1.1241,-14.2711,0;-.6089,-4.4224,0;.376,-4.2491,0;1.9356,-13.113,0;.9508,-13.2863,0;-.4356,-5.4073,0;.5493,-5.234,0;1.7623,-12.1281,0;.7775,-12.3014,0;-.2623,-6.3922,0;.7226,-6.2189,0;1.5891,-11.1432,0;.6042,-11.3165,0;-.089,-7.377,0;.8959,-7.2037,0;1.4158,-10.1583,0;.4309,-10.3316,0;.0843,-8.3619,0;1.0692,-8.1886,0;1.2425,-9.1735,0;.2576,-9.3468,0;
Duplicates	ChEBI185814_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t1.sdf