CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186872_s0 (101356)

Formula C₂₃H₃₆O₃

MW 360.54

InChIKey NFNUHDOFCNVCAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 2

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 7.69

logP 5.4149

PSA 38.83

MR 109.255

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.49161

PM7_Total_Energy_ev -4195.09451

PM7_Electronic_Energy_ev -29754.29478

PM7_Dipole_Debye 1.23974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 495.38

PM7_COSMO_Volue_cubic_ang 506.08

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 10.046

PM7_Global_Hardness_ev 5.023

PM7_Global_Softness_ev 0.1990842126219391

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.25575

PM7_Electrophilicity_ev 2.271523890105515

OPENEYE_Name methyl 8-[(2~{R},3~{R})-3-dodeca-1,3-diynyloxiran-2-yl]octanoate

SMILES C(#CC1C(O1)CCCCCCCC(=O)OC)C#CCCCCCCCC

Canonical_SMILES CCCCCCCCC#CC#C[C@H]1O[C@@H]1CCCCCCCC(=O)OC

InChI 1/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3

InChI_3D 1S/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3/t21-,22-/m1/s1

AuxInfo 1/0/N:8,9,13,17,21,22,18,14,10,4,23,2,20,19,1,16,15,3,12,11,6,7,5,24,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;s6;;;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18s21;s19s20;d5;s6s7;s5s9;s6;s7;s8;s8;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;s23;/rC:-.4766,-2.7084,0;-.6498,-3.6933,0;-.3033,-1.7235,0;-.8231,-4.6781,0;2.3863,-7.879,0;;1,0,0;-2.2095,-12.5571,0;1.7934,-9.5063,0;-.9964,-5.663,0;2.213,-6.8941,0;1.1733,-.9849,0;-2.0362,-11.5722,0;-1.1697,-6.6479,0;2.0398,-5.9092,0;1.3466,-1.9697,0;-1.8629,-10.5874,0;-1.343,-7.6327,0;1.8665,-4.9244,0;1.5199,-2.9546,0;-1.6896,-9.6025,0;-1.5163,-8.6176,0;1.6932,-3.9395,0;3.3259,-8.2213,0;.5,.8682,0;1.6201,-8.5215,0;-.47,.1707,0;1.47,.1707,0;-1.717,-12.6437,0;-2.7019,-12.4705,0;-2.2961,-13.0495,0;1.3009,-9.593,0;2.2858,-9.4197,0;1.88,-9.9988,0;-.504,-5.7497,0;-1.4889,-5.5764,0;1.7206,-6.9807,0;2.7055,-6.8074,0;1.6657,-.8982,0;.6809,-1.0715,0;-2.5286,-11.4856,0;-1.5437,-11.6589,0;-.6773,-6.7345,0;-1.6622,-6.5612,0;1.5473,-5.9959,0;2.5322,-5.8226,0;1.839,-1.8831,0;.8541,-2.0564,0;-2.3553,-10.5007,0;-1.3705,-10.674,0;-.8506,-7.7194,0;-1.8354,-7.5461,0;1.374,-5.011,0;2.3589,-4.8377,0;2.0123,-2.868,0;1.0274,-3.0413,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;-1.0239,-8.7043,0;-2.0087,-8.531,0;1.2007,-4.0261,0;2.1856,-3.8528,0;

Duplicates ChEBI186872_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186872_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186872_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186872_s0.sdf

Formula	C₂₃H₃₆O₃
MW	360.54
InChIKey	NFNUHDOFCNVCAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	2
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	7.69
logP	5.4149
PSA	38.83
MR	109.255
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.49161
PM7_Total_Energy_ev	-4195.09451
PM7_Electronic_Energy_ev	-29754.29478
PM7_Dipole_Debye	1.23974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	495.38
PM7_COSMO_Volue_cubic_ang	506.08
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	10.046
PM7_Global_Hardness_ev	5.023
PM7_Global_Softness_ev	0.1990842126219391
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.25575
PM7_Electrophilicity_ev	2.271523890105515
OPENEYE_Name	methyl 8-[(2~{R},3~{R})-3-dodeca-1,3-diynyloxiran-2-yl]octanoate
SMILES	C(#CC1C(O1)CCCCCCCC(=O)OC)C#CCCCCCCCC
Canonical_SMILES	CCCCCCCCC#CC#C[C@H]1O[C@@H]1CCCCCCCC(=O)OC
InChI	1/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3
InChI_3D	1S/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3/t21-,22-/m1/s1
AuxInfo	1/0/N:8,9,13,17,21,22,18,14,10,4,23,2,20,19,1,16,15,3,12,11,6,7,5,24,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;s6;;;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18s21;s19s20;d5;s6s7;s5s9;s6;s7;s8;s8;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;s23;/rC:-.4766,-2.7084,0;-.6498,-3.6933,0;-.3033,-1.7235,0;-.8231,-4.6781,0;2.3863,-7.879,0;;1,0,0;-2.2095,-12.5571,0;1.7934,-9.5063,0;-.9964,-5.663,0;2.213,-6.8941,0;1.1733,-.9849,0;-2.0362,-11.5722,0;-1.1697,-6.6479,0;2.0398,-5.9092,0;1.3466,-1.9697,0;-1.8629,-10.5874,0;-1.343,-7.6327,0;1.8665,-4.9244,0;1.5199,-2.9546,0;-1.6896,-9.6025,0;-1.5163,-8.6176,0;1.6932,-3.9395,0;3.3259,-8.2213,0;.5,.8682,0;1.6201,-8.5215,0;-.47,.1707,0;1.47,.1707,0;-1.717,-12.6437,0;-2.7019,-12.4705,0;-2.2961,-13.0495,0;1.3009,-9.593,0;2.2858,-9.4197,0;1.88,-9.9988,0;-.504,-5.7497,0;-1.4889,-5.5764,0;1.7206,-6.9807,0;2.7055,-6.8074,0;1.6657,-.8982,0;.6809,-1.0715,0;-2.5286,-11.4856,0;-1.5437,-11.6589,0;-.6773,-6.7345,0;-1.6622,-6.5612,0;1.5473,-5.9959,0;2.5322,-5.8226,0;1.839,-1.8831,0;.8541,-2.0564,0;-2.3553,-10.5007,0;-1.3705,-10.674,0;-.8506,-7.7194,0;-1.8354,-7.5461,0;1.374,-5.011,0;2.3589,-4.8377,0;2.0123,-2.868,0;1.0274,-3.0413,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;-1.0239,-8.7043,0;-2.0087,-8.531,0;1.2007,-4.0261,0;2.1856,-3.8528,0;
Duplicates	ChEBI186872_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186872_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186872_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186872_s0.sdf