CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186141_s0 (100697)

Formula C₁₉H₃₂O₆

MW 356.46

InChIKey OQTORMRWKPKCSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.3598

PSA 74.22

MR 96.4968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.93701

PM7_Total_Energy_ev -4532.35247

PM7_Electronic_Energy_ev -33491.16219

PM7_Dipole_Debye 6.23249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.244

PM7_COSMO_Area_square_ang 435.4

PM7_COSMO_Volue_cubic_ang 471.4

PM7_Electron_Affinity_ev -0.244

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.197860643538951

OPENEYE_Name methyl (~{E})-9-[(3~{R},5~{S})-5-[(~{Z},1~{S})-1-hydroperoxyhex-3-enyl]dioxolan-3-yl]non-8-enoate

SMILES C(=CCCCCCCC(=O)OC)C1CC(OO1)C(CC=CCC)OO

Canonical_SMILES CC/C=CC[C@@H]([C@H]1OO[C@H](C1)/C=C/CCCCCCC(=O)OC)OO

InChI 1/C19H32O6/c1-3-4-9-13-17(23-21)18-15-16(24-25-18)12-10-7-5-6-8-11-14-19(20)22-2/h4,9-10,12,16-18,21H,3,5-8,11,13-15H2,1-2H3

InChI_3D 1S/C19H32O6/c1-3-4-9-13-17(23-21)18-15-16(24-25-18)12-10-7-5-6-8-11-14-19(20)22-2/h4,9-10,12,16-18,21H,3,5-8,11,13-15H2,1-2H3/b9-4-,12-10+/t16-,17-,18-/m0/s1

AuxInfo 1/0/N:9,10,12,3,15,17,11,18,4,2,16,1,13,14,6,7,19,8,5,20,23,24,25,21,22/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s6;;;s2;s3s9;s4;s5;s11;s14;s15;s16s17;s8s13;d5;s7;s8s21;;s5s10;s19s23;s1;s2;s3;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:.8172,-1.7403,0;-.0967,-2.1463,0;-4.5419,.0169,0;-3.7332,-.5714,0;-.834,-9.1073,0;;1.0015,0,0;-.3065,.9518,0;-6.3695,-.7955,0;-.1308,-10.6902,0;-.202,-3.1407,0;-5.4557,-.3893,0;-2.8194,-.1652,0;-.7287,-8.1129,0;-.3074,-4.1351,0;-.6233,-7.1185,0;-.4127,-5.1296,0;-.518,-6.124,0;-1.9056,.241,0;-1.7479,-9.5133,0;1.3133,.9518,0;.5008,1.5426,0;-1.7235,1.9634,0;-.0255,-9.6958,0;-2.3118,1.1548,0;1.2214,-2.0345,0;-.501,-1.852,0;-4.4893,.5141,0;-3.7858,-1.0686,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-.5571,1.3845,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-6.8263,-.9986,0;.3664,-10.7429,0;-.628,-10.6375,0;-.1835,-11.1874,0;.2952,-3.1934,0;-.6992,-3.088,0;-5.2526,-.8462,0;-5.6588,.0676,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.2259,-8.0602,0;-.2315,-8.1656,0;.1899,-4.1878,0;-.8046,-4.0825,0;-1.1206,-7.0658,0;-.1261,-7.1711,0;.0845,-5.1822,0;-.9099,-5.0769,0;-1.0152,-6.0714,0;-.0208,-6.1767,0;-1.7025,-.2159,0;-1.9266,2.4203,0;

Duplicates ChEBI186141_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186141_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186141_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186141_s0.sdf

Formula	C₁₉H₃₂O₆
MW	356.46
InChIKey	OQTORMRWKPKCSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.3598
PSA	74.22
MR	96.4968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.93701
PM7_Total_Energy_ev	-4532.35247
PM7_Electronic_Energy_ev	-33491.16219
PM7_Dipole_Debye	6.23249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.244
PM7_COSMO_Area_square_ang	435.4
PM7_COSMO_Volue_cubic_ang	471.4
PM7_Electron_Affinity_ev	-0.244
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.197860643538951
OPENEYE_Name	methyl (~{E})-9-[(3~{R},5~{S})-5-[(~{Z},1~{S})-1-hydroperoxyhex-3-enyl]dioxolan-3-yl]non-8-enoate
SMILES	C(=CCCCCCCC(=O)OC)C1CC(OO1)C(CC=CCC)OO
Canonical_SMILES	CC/C=CC[C@@H]([C@H]1OO[C@H](C1)/C=C/CCCCCCC(=O)OC)OO
InChI	1/C19H32O6/c1-3-4-9-13-17(23-21)18-15-16(24-25-18)12-10-7-5-6-8-11-14-19(20)22-2/h4,9-10,12,16-18,21H,3,5-8,11,13-15H2,1-2H3
InChI_3D	1S/C19H32O6/c1-3-4-9-13-17(23-21)18-15-16(24-25-18)12-10-7-5-6-8-11-14-19(20)22-2/h4,9-10,12,16-18,21H,3,5-8,11,13-15H2,1-2H3/b9-4-,12-10+/t16-,17-,18-/m0/s1
AuxInfo	1/0/N:9,10,12,3,15,17,11,18,4,2,16,1,13,14,6,7,19,8,5,20,23,24,25,21,22/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s6;;;s2;s3s9;s4;s5;s11;s14;s15;s16s17;s8s13;d5;s7;s8s21;;s5s10;s19s23;s1;s2;s3;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:.8172,-1.7403,0;-.0967,-2.1463,0;-4.5419,.0169,0;-3.7332,-.5714,0;-.834,-9.1073,0;;1.0015,0,0;-.3065,.9518,0;-6.3695,-.7955,0;-.1308,-10.6902,0;-.202,-3.1407,0;-5.4557,-.3893,0;-2.8194,-.1652,0;-.7287,-8.1129,0;-.3074,-4.1351,0;-.6233,-7.1185,0;-.4127,-5.1296,0;-.518,-6.124,0;-1.9056,.241,0;-1.7479,-9.5133,0;1.3133,.9518,0;.5008,1.5426,0;-1.7235,1.9634,0;-.0255,-9.6958,0;-2.3118,1.1548,0;1.2214,-2.0345,0;-.501,-1.852,0;-4.4893,.5141,0;-3.7858,-1.0686,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-.5571,1.3845,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-6.8263,-.9986,0;.3664,-10.7429,0;-.628,-10.6375,0;-.1835,-11.1874,0;.2952,-3.1934,0;-.6992,-3.088,0;-5.2526,-.8462,0;-5.6588,.0676,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.2259,-8.0602,0;-.2315,-8.1656,0;.1899,-4.1878,0;-.8046,-4.0825,0;-1.1206,-7.0658,0;-.1261,-7.1711,0;.0845,-5.1822,0;-.9099,-5.0769,0;-1.0152,-6.0714,0;-.0208,-6.1767,0;-1.7025,-.2159,0;-1.9266,2.4203,0;
Duplicates	ChEBI186141_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186141_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186141_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186141_s0.sdf