CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3104 (1027)

Formula C₂₁H₃₄O₂

MW 318.5

InChIKey TUGAUFMQYWZJAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

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 6.2

logP 6.5075

PSA 40.46

MR 102.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.4433

PM7_Total_Energy_ev -3630.2872

PM7_Electronic_Energy_ev -26585.53075

PM7_Dipole_Debye 1.51108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 428.06

PM7_COSMO_Volue_cubic_ang 454.74

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.2473556853666414

OPENEYE_Name 5-[(~{Z})-pentadec-8-enyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCc1cc(O)cc(c1)O

InChI 1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3

InChI_3D 1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-

AuxInfo 1/0/N:9,13,17,19,15,11,7,8,12,16,20,21,18,14,10,1,2,3,4,5,6,22,23/E:(16,17)(20,21)(22,23)/rA:57nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18s20;s5;s6;s1;s2;s3;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;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.3918,6.5441,0;-5.8906,5.6774,0;-8.3994,11.7359,0;-2.3818,-.3797,0;-5.8931,7.4094,0;-5.3893,4.8121,0;-7.8981,10.8706,0;-2.883,.4856,0;-6.3943,8.2747,0;-4.8881,3.9468,0;-7.3968,10.0053,0;-3.3843,1.3509,0;-6.8956,9.14,0;-4.3868,3.0815,0;-3.8855,2.2162,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8918,6.5449,0;-6.3906,5.6767,0;-8.832,11.4853,0;-7.9667,11.9866,0;-8.65,12.1686,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-6.3257,7.1588,0;-5.4604,7.6601,0;-4.9567,5.0627,0;-5.822,4.5615,0;-7.4655,11.1213,0;-8.3308,10.62,0;-3.3157,.235,0;-2.4504,.7362,0;-6.827,8.0241,0;-5.9617,8.5254,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-6.9642,10.256,0;-7.8295,9.7547,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-7.3282,8.8894,0;-6.4629,9.3907,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-4.3182,1.9656,0;-3.4529,2.4668,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI3104;ChEBI181800

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3104.sdf

Formula	C₂₁H₃₄O₂
MW	318.5
InChIKey	TUGAUFMQYWZJAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
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	6.2
logP	6.5075
PSA	40.46
MR	102.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.4433
PM7_Total_Energy_ev	-3630.2872
PM7_Electronic_Energy_ev	-26585.53075
PM7_Dipole_Debye	1.51108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	428.06
PM7_COSMO_Volue_cubic_ang	454.74
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.2473556853666414
OPENEYE_Name	5-[(~{Z})-pentadec-8-enyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cc(O)cc(c1)O
InChI	1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3
InChI_3D	1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-
AuxInfo	1/0/N:9,13,17,19,15,11,7,8,12,16,20,21,18,14,10,1,2,3,4,5,6,22,23/E:(16,17)(20,21)(22,23)/rA:57nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18s20;s5;s6;s1;s2;s3;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;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.3918,6.5441,0;-5.8906,5.6774,0;-8.3994,11.7359,0;-2.3818,-.3797,0;-5.8931,7.4094,0;-5.3893,4.8121,0;-7.8981,10.8706,0;-2.883,.4856,0;-6.3943,8.2747,0;-4.8881,3.9468,0;-7.3968,10.0053,0;-3.3843,1.3509,0;-6.8956,9.14,0;-4.3868,3.0815,0;-3.8855,2.2162,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8918,6.5449,0;-6.3906,5.6767,0;-8.832,11.4853,0;-7.9667,11.9866,0;-8.65,12.1686,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-6.3257,7.1588,0;-5.4604,7.6601,0;-4.9567,5.0627,0;-5.822,4.5615,0;-7.4655,11.1213,0;-8.3308,10.62,0;-3.3157,.235,0;-2.4504,.7362,0;-6.827,8.0241,0;-5.9617,8.5254,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-6.9642,10.256,0;-7.8295,9.7547,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-7.3282,8.8894,0;-6.4629,9.3907,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-4.3182,1.9656,0;-3.4529,2.4668,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI3104;ChEBI181800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3104.sdf