CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183302 (98125)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey AHLTWCUDPVNCME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.86

logP 5.3862

PSA 35.53

MR 100.059

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.01931

PM7_Total_Energy_ev -3869.50378

PM7_Electronic_Energy_ev -32571.59752

PM7_Dipole_Debye 2.45107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 359.45

PM7_COSMO_Volue_cubic_ang 470.94

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 9.301

PM7_Global_Hardness_ev 4.6505

PM7_Global_Softness_ev 0.21503064186646598

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.162625

PM7_Electrophilicity_ev 2.783876169229115

OPENEYE_Name tridec-2-ynyl 2-methoxybenzoate

SMILES C(#CCOC(=O)c1ccccc1OC)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC#CCOC(=O)c1ccccc1OC

InChI 1/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-24-21(22)19-16-13-14-17-20(19)23-2/h13-14,16-17H,3-11,18H2,1-2H3

InChI_3D 1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-24-21(22)19-16-13-14-17-20(19)23-2/h13-14,16-17H,3-11,18H2,1-2H3

AuxInfo 1/0/N:10,11,14,16,18,20,21,19,17,15,12,1,3,4,2,5,6,13,7,8,9,22,23,24/rA:54nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;;;s1;s2;s10;s12;s14;s15;s16;s17;s18;s19s20;d9;s8s11;s9s13;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:3.2413,-1.1293,0;3.2443,-.1293,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;3.2118,-11.1293,0;-.866,3.5104,0;3.2384,-2.1293,0;3.2472,.8707,0;3.2148,-10.1293,0;3.2354,-3.1293,0;3.2177,-9.1293,0;3.2325,-4.1293,0;3.2207,-8.1293,0;3.2295,-5.1293,0;3.2236,-7.1293,0;3.2266,-6.1293,0;2.3886,3.3732,0;0,3.0104,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7118,-11.1307,0;2.7118,-11.1278,0;3.2103,-11.6293,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.7384,-2.1308,0;2.7384,-2.1278,0;2.7472,.8722,0;3.7472,.8692,0;2.7148,-10.1278,0;3.7148,-10.1307,0;3.7354,-3.1308,0;2.7354,-3.1278,0;2.7177,-9.1278,0;3.7177,-9.1308,0;3.7325,-4.1308,0;2.7325,-4.1278,0;2.7207,-8.1278,0;3.7207,-8.1308,0;3.7295,-5.1308,0;2.7295,-5.1278,0;2.7236,-7.1278,0;3.7236,-7.1308,0;3.7266,-6.1308,0;2.7266,-6.1278,0;

Duplicates ChEBI183302

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183302.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	AHLTWCUDPVNCME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.86
logP	5.3862
PSA	35.53
MR	100.059
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.01931
PM7_Total_Energy_ev	-3869.50378
PM7_Electronic_Energy_ev	-32571.59752
PM7_Dipole_Debye	2.45107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	359.45
PM7_COSMO_Volue_cubic_ang	470.94
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	9.301
PM7_Global_Hardness_ev	4.6505
PM7_Global_Softness_ev	0.21503064186646598
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.162625
PM7_Electrophilicity_ev	2.783876169229115
OPENEYE_Name	tridec-2-ynyl 2-methoxybenzoate
SMILES	C(#CCOC(=O)c1ccccc1OC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC#CCOC(=O)c1ccccc1OC
InChI	1/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-24-21(22)19-16-13-14-17-20(19)23-2/h13-14,16-17H,3-11,18H2,1-2H3
InChI_3D	1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-18-24-21(22)19-16-13-14-17-20(19)23-2/h13-14,16-17H,3-11,18H2,1-2H3
AuxInfo	1/0/N:10,11,14,16,18,20,21,19,17,15,12,1,3,4,2,5,6,13,7,8,9,22,23,24/rA:54nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;;;s1;s2;s10;s12;s14;s15;s16;s17;s18;s19s20;d9;s8s11;s9s13;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:3.2413,-1.1293,0;3.2443,-.1293,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;3.2118,-11.1293,0;-.866,3.5104,0;3.2384,-2.1293,0;3.2472,.8707,0;3.2148,-10.1293,0;3.2354,-3.1293,0;3.2177,-9.1293,0;3.2325,-4.1293,0;3.2207,-8.1293,0;3.2295,-5.1293,0;3.2236,-7.1293,0;3.2266,-6.1293,0;2.3886,3.3732,0;0,3.0104,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7118,-11.1307,0;2.7118,-11.1278,0;3.2103,-11.6293,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.7384,-2.1308,0;2.7384,-2.1278,0;2.7472,.8722,0;3.7472,.8692,0;2.7148,-10.1278,0;3.7148,-10.1307,0;3.7354,-3.1308,0;2.7354,-3.1278,0;2.7177,-9.1278,0;3.7177,-9.1308,0;3.7325,-4.1308,0;2.7325,-4.1278,0;2.7207,-8.1278,0;3.7207,-8.1308,0;3.7295,-5.1308,0;2.7295,-5.1278,0;2.7236,-7.1278,0;3.7236,-7.1308,0;3.7266,-6.1308,0;2.7266,-6.1278,0;
Duplicates	ChEBI183302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183302.sdf