CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185814_t0 (100402)

Formula C₁₉H₃₃NO₂

MW 307.48

InChIKey UOLCWKPNWDZCIP-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 -55.94157

PM7_Total_Energy_ev -3554.49428

PM7_Electronic_Energy_ev -26244.72075

PM7_Dipole_Debye 5.77884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 413.68

PM7_COSMO_Volue_cubic_ang 447.74

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 3.250865987949304

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

SMILES C1(=NC1C(=O)OC)C=CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/C1=N[C@H]1C(=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/h15-16,18H,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/h15-16,18H,3-14H2,1-2H3/b16-15+/t18-/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;d1s5;d4;s4s7;s2;s3;s5;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:;-.8658,-.5005,0;-1.7321,-.0009,0;1.9399,.3413,0;1,0,0;-12.9868,-6.5071,0;3.6455,.0393,0;-2.5978,-.5014,0;-12.1211,-6.0066,0;-3.4636,-1.0019,0;-11.2553,-5.5061,0;-4.3293,-1.5024,0;-10.3896,-5.0056,0;-5.1951,-2.0028,0;-9.5238,-4.5052,0;-6.0608,-2.5033,0;-8.6581,-4.0047,0;-6.9266,-3.0038,0;-7.7923,-3.5042,0;.5,.8682,0;2.1143,1.326,0;2.7055,-.302,0;-.8655,-1.0005,0;-1.7323,.4991,0;1.0866,-.4924,0;-13.2371,-6.0742,0;-12.7366,-6.9399,0;-13.4197,-6.7573,0;3.8161,-.4306,0;3.4748,.5093,0;4.1154,.21,0;-2.848,-.0685,0;-2.3476,-.9343,0;-11.8709,-6.4395,0;-12.3713,-5.5737,0;-3.7138,-.569,0;-3.2133,-1.4348,0;-11.0051,-5.939,0;-11.5056,-5.0732,0;-4.5795,-1.0695,0;-4.0791,-1.9352,0;-10.1394,-5.4385,0;-10.6398,-4.5728,0;-5.4453,-1.5699,0;-4.9448,-2.4357,0;-9.2736,-4.938,0;-9.7741,-4.0723,0;-6.3111,-2.0704,0;-5.8106,-2.9362,0;-8.4078,-4.4376,0;-8.9083,-3.5718,0;-7.1768,-2.5709,0;-6.6763,-3.4366,0;-7.5421,-3.9371,0;-8.0426,-3.0714,0;

Duplicates ChEBI185814_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t0.sdf

Formula	C₁₉H₃₃NO₂
MW	307.48
InChIKey	UOLCWKPNWDZCIP-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	-55.94157
PM7_Total_Energy_ev	-3554.49428
PM7_Electronic_Energy_ev	-26244.72075
PM7_Dipole_Debye	5.77884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	413.68
PM7_COSMO_Volue_cubic_ang	447.74
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	3.250865987949304
OPENEYE_Name	methyl (2~{R})-3-[(~{E})-pentadec-1-enyl]-2~{H}-azirine-2-carboxylate
SMILES	C1(=NC1C(=O)OC)C=CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/C1=N[C@H]1C(=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/h15-16,18H,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/h15-16,18H,3-14H2,1-2H3/b16-15+/t18-/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;d1s5;d4;s4s7;s2;s3;s5;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:;-.8658,-.5005,0;-1.7321,-.0009,0;1.9399,.3413,0;1,0,0;-12.9868,-6.5071,0;3.6455,.0393,0;-2.5978,-.5014,0;-12.1211,-6.0066,0;-3.4636,-1.0019,0;-11.2553,-5.5061,0;-4.3293,-1.5024,0;-10.3896,-5.0056,0;-5.1951,-2.0028,0;-9.5238,-4.5052,0;-6.0608,-2.5033,0;-8.6581,-4.0047,0;-6.9266,-3.0038,0;-7.7923,-3.5042,0;.5,.8682,0;2.1143,1.326,0;2.7055,-.302,0;-.8655,-1.0005,0;-1.7323,.4991,0;1.0866,-.4924,0;-13.2371,-6.0742,0;-12.7366,-6.9399,0;-13.4197,-6.7573,0;3.8161,-.4306,0;3.4748,.5093,0;4.1154,.21,0;-2.848,-.0685,0;-2.3476,-.9343,0;-11.8709,-6.4395,0;-12.3713,-5.5737,0;-3.7138,-.569,0;-3.2133,-1.4348,0;-11.0051,-5.939,0;-11.5056,-5.0732,0;-4.5795,-1.0695,0;-4.0791,-1.9352,0;-10.1394,-5.4385,0;-10.6398,-4.5728,0;-5.4453,-1.5699,0;-4.9448,-2.4357,0;-9.2736,-4.938,0;-9.7741,-4.0723,0;-6.3111,-2.0704,0;-5.8106,-2.9362,0;-8.4078,-4.4376,0;-8.9083,-3.5718,0;-7.1768,-2.5709,0;-6.6763,-3.4366,0;-7.5421,-3.9371,0;-8.0426,-3.0714,0;
Duplicates	ChEBI185814_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185814_t0.sdf