CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2120 (466)

Formula C₂₁H₃₆O₂

MW 320.51

InChIKey KVVSCMOUFCNCGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 6.7315

PSA 40.46

MR 102.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.48145

PM7_Total_Energy_ev -3658.04487

PM7_Electronic_Energy_ev -26603.88191

PM7_Dipole_Debye 1.70587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 436.65

PM7_COSMO_Volue_cubic_ang 460.04

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.243671942291128

OPENEYE_Name 5-pentadecylbenzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

InChI_3D 1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,1,2,3,4,5,6,22,23/E:(16,17)(20,21)(22,23)/rA:59nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s5;s6;s1;s2;s3;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;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.3994,11.7345,0;-2.3818,-.3797,0;-8.8981,10.8692,0;-2.883,.4856,0;-8.3968,10.0039,0;-3.3843,1.3509,0;-7.8956,9.1386,0;-3.8855,2.2162,0;-7.3943,8.2733,0;-4.3868,3.0815,0;-6.8931,7.408,0;-4.8881,3.9468,0;-6.3918,6.5427,0;-5.3893,4.8121,0;-5.8906,5.6774,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.832,11.4839,0;-8.9667,11.9851,0;-9.65,12.1671,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-8.4655,11.1198,0;-9.3308,10.6186,0;-3.3157,.235,0;-2.4504,.7362,0;-7.9642,10.2545,0;-8.8295,9.7533,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-7.4629,9.3892,0;-8.3282,8.888,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-6.9617,8.5239,0;-7.827,8.0227,0;-4.8194,2.8309,0;-3.9541,3.3321,0;-6.4604,7.6586,0;-7.3257,7.1574,0;-5.3207,3.6962,0;-4.4554,4.1974,0;-5.9592,6.7933,0;-6.8245,6.2921,0;-5.822,4.5615,0;-4.9567,5.0627,0;-5.4579,5.928,0;-6.3232,5.4268,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI2120

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2120.sdf

Formula	C₂₁H₃₆O₂
MW	320.51
InChIKey	KVVSCMOUFCNCGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	6.7315
PSA	40.46
MR	102.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.48145
PM7_Total_Energy_ev	-3658.04487
PM7_Electronic_Energy_ev	-26603.88191
PM7_Dipole_Debye	1.70587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	436.65
PM7_COSMO_Volue_cubic_ang	460.04
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.243671942291128
OPENEYE_Name	5-pentadecylbenzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3
InChI_3D	1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,1,2,3,4,5,6,22,23/E:(16,17)(20,21)(22,23)/rA:59nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s5;s6;s1;s2;s3;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;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.3994,11.7345,0;-2.3818,-.3797,0;-8.8981,10.8692,0;-2.883,.4856,0;-8.3968,10.0039,0;-3.3843,1.3509,0;-7.8956,9.1386,0;-3.8855,2.2162,0;-7.3943,8.2733,0;-4.3868,3.0815,0;-6.8931,7.408,0;-4.8881,3.9468,0;-6.3918,6.5427,0;-5.3893,4.8121,0;-5.8906,5.6774,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.832,11.4839,0;-8.9667,11.9851,0;-9.65,12.1671,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-8.4655,11.1198,0;-9.3308,10.6186,0;-3.3157,.235,0;-2.4504,.7362,0;-7.9642,10.2545,0;-8.8295,9.7533,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-7.4629,9.3892,0;-8.3282,8.888,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-6.9617,8.5239,0;-7.827,8.0227,0;-4.8194,2.8309,0;-3.9541,3.3321,0;-6.4604,7.6586,0;-7.3257,7.1574,0;-5.3207,3.6962,0;-4.4554,4.1974,0;-5.9592,6.7933,0;-6.8245,6.2921,0;-5.822,4.5615,0;-4.9567,5.0627,0;-5.4579,5.928,0;-6.3232,5.4268,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI2120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2120.sdf