CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187732_t0 (102135)

Formula C₂₂H₃₇NO₄

MW 379.54

InChIKey GVICTYCNLVDGLY-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.0255

PSA 72.47

MR 109.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.47357

PM7_Total_Energy_ev -4570.60507

PM7_Electronic_Energy_ev -39836.60434

PM7_Dipole_Debye 2.69247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 423.88

PM7_COSMO_Volue_cubic_ang 529.46

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 2.1937172449895304

OPENEYE_Name (~{Z})-3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octadec-11-enamide

SMILES C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

InChI 1/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,20H,2-6,9-18H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,20H,2-6,9-18H2,1H3,(H,23,25)/b8-7-/t20-/m0/s1

AuxInfo 1/1/N:9,14,18,19,15,10,2,3,11,16,20,22,21,17,13,6,7,12,4,8,5,1,23,25,26,24,27/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;s4s5;s4;s9;s10;s11;s13;s14;s15s18;s16;s17;s20s21;s5s8;d1;d4;d5;s1s7;s2;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-1.308,.9518,0;7.7096,-8.3922,0;7.6059,-7.3976,0;.3004,-4.1373,0;.0931,-2.1481,0;;.3118,.9518,0;-1.0015,0,0;2.8524,-11.9147,0;6.9001,-8.9793,0;6.6927,-6.9901,0;.1968,-3.1427,0;1.2136,-4.5449,0;3.6619,-11.3276,0;6.0905,-9.5664,0;5.7795,-6.5825,0;2.1268,-4.9524,0;4.4715,-10.7405,0;5.281,-10.1535,0;4.8664,-6.175,0;3.04,-5.3599,0;3.9532,-5.7675,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;.9026,-1.561,0;-.5007,1.5426,0;8.1662,-8.596,0;8.0107,-7.1041,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.5589,-11.5099,0;3.1459,-12.3195,0;2.4476,-12.2082,0;6.6065,-8.5745,0;7.1936,-9.3841,0;6.489,-7.4467,0;6.8965,-6.5335,0;-.3006,-3.1946,0;.6941,-3.0909,0;1.4174,-4.0883,0;1.0098,-5.0015,0;3.9555,-11.7324,0;3.3684,-10.9229,0;5.797,-9.1616,0;6.3841,-9.9712,0;5.5758,-7.0391,0;5.9833,-6.126,0;2.3306,-4.4958,0;1.923,-5.409,0;4.765,-11.1453,0;4.1779,-10.3358,0;4.9875,-9.7487,0;5.5745,-10.5582,0;4.6626,-6.6316,0;5.0701,-5.7184,0;3.2437,-4.9033,0;2.8362,-5.8165,0;3.7494,-6.2241,0;4.1569,-5.3109,0;-1.2249,-2.0341,0;

Duplicates ChEBI187732_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t0.sdf

Formula	C₂₂H₃₇NO₄
MW	379.54
InChIKey	GVICTYCNLVDGLY-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.0255
PSA	72.47
MR	109.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.47357
PM7_Total_Energy_ev	-4570.60507
PM7_Electronic_Energy_ev	-39836.60434
PM7_Dipole_Debye	2.69247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	423.88
PM7_COSMO_Volue_cubic_ang	529.46
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	2.1937172449895304
OPENEYE_Name	(~{Z})-3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octadec-11-enamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	1/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,20H,2-6,9-18H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,20H,2-6,9-18H2,1H3,(H,23,25)/b8-7-/t20-/m0/s1
AuxInfo	1/1/N:9,14,18,19,15,10,2,3,11,16,20,22,21,17,13,6,7,12,4,8,5,1,23,25,26,24,27/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;s4s5;s4;s9;s10;s11;s13;s14;s15s18;s16;s17;s20s21;s5s8;d1;d4;d5;s1s7;s2;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-1.308,.9518,0;7.7096,-8.3922,0;7.6059,-7.3976,0;.3004,-4.1373,0;.0931,-2.1481,0;;.3118,.9518,0;-1.0015,0,0;2.8524,-11.9147,0;6.9001,-8.9793,0;6.6927,-6.9901,0;.1968,-3.1427,0;1.2136,-4.5449,0;3.6619,-11.3276,0;6.0905,-9.5664,0;5.7795,-6.5825,0;2.1268,-4.9524,0;4.4715,-10.7405,0;5.281,-10.1535,0;4.8664,-6.175,0;3.04,-5.3599,0;3.9532,-5.7675,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;.9026,-1.561,0;-.5007,1.5426,0;8.1662,-8.596,0;8.0107,-7.1041,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.5589,-11.5099,0;3.1459,-12.3195,0;2.4476,-12.2082,0;6.6065,-8.5745,0;7.1936,-9.3841,0;6.489,-7.4467,0;6.8965,-6.5335,0;-.3006,-3.1946,0;.6941,-3.0909,0;1.4174,-4.0883,0;1.0098,-5.0015,0;3.9555,-11.7324,0;3.3684,-10.9229,0;5.797,-9.1616,0;6.3841,-9.9712,0;5.5758,-7.0391,0;5.9833,-6.126,0;2.3306,-4.4958,0;1.923,-5.409,0;4.765,-11.1453,0;4.1779,-10.3358,0;4.9875,-9.7487,0;5.5745,-10.5582,0;4.6626,-6.6316,0;5.0701,-5.7184,0;3.2437,-4.9033,0;2.8362,-5.8165,0;3.7494,-6.2241,0;4.1569,-5.3109,0;-1.2249,-2.0341,0;
Duplicates	ChEBI187732_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t0.sdf