CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182686 (97694)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey ZVLQJRXSGVAHOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.68

logP 5.8479

PSA 40.46

MR 102.122

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.74761

PM7_Total_Energy_ev -3602.87107

PM7_Electronic_Energy_ev -30088.83106

PM7_Dipole_Debye 3.5325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 380.44

PM7_COSMO_Volue_cubic_ang 452.67

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 1.9904381046613897

OPENEYE_Name 2,4-bis(3-methylbut-2-enyl)-5-pentyl-benzene-1,3-diol

SMILES c1c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)CCCCC

Canonical_SMILES CCCCCc1cc(O)c(c(c1CC=C(C)C)O)CC=C(C)C

InChI 1/C21H32O2/c1-6-7-8-9-17-14-20(22)19(13-11-16(4)5)21(23)18(17)12-10-15(2)3/h10-11,14,22-23H,6-9,12-13H2,1-5H3

InChI_3D 1S/C21H32O2/c1-6-7-8-9-17-14-20(22)19(13-11-16(4)5)21(23)18(17)12-10-15(2)3/h10-11,14,22-23H,6-9,12-13H2,1-5H3

AuxInfo 1/0/N:15,11,12,13,14,19,21,20,18,7,8,16,17,1,9,10,2,3,4,5,6,22,23/E:(2,3)(4,5)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;;d7;d8;s9;s9;s10;s10;;s3s7;s4s8;s2;s15;s18;s19s20;s5;s6;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-2.6054,3.4976,0;3.467,1.995,0;-3.4729,3.995,0;-1.7409,4.0001,0;4.3345,2.4925,0;3.4641,.995,0;-5.194,-2.0088,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-3.0348,2.2463,0;2.604,2.9976,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-3.9067,4.2437,0;-1.9922,4.4324,0;-1.4896,3.5679,0;-1.3086,4.2514,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182686.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	ZVLQJRXSGVAHOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.68
logP	5.8479
PSA	40.46
MR	102.122
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.74761
PM7_Total_Energy_ev	-3602.87107
PM7_Electronic_Energy_ev	-30088.83106
PM7_Dipole_Debye	3.5325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	380.44
PM7_COSMO_Volue_cubic_ang	452.67
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	1.9904381046613897
OPENEYE_Name	2,4-bis(3-methylbut-2-enyl)-5-pentyl-benzene-1,3-diol
SMILES	c1c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c(c(c1CC=C(C)C)O)CC=C(C)C
InChI	1/C21H32O2/c1-6-7-8-9-17-14-20(22)19(13-11-16(4)5)21(23)18(17)12-10-15(2)3/h10-11,14,22-23H,6-9,12-13H2,1-5H3
InChI_3D	1S/C21H32O2/c1-6-7-8-9-17-14-20(22)19(13-11-16(4)5)21(23)18(17)12-10-15(2)3/h10-11,14,22-23H,6-9,12-13H2,1-5H3
AuxInfo	1/0/N:15,11,12,13,14,19,21,20,18,7,8,16,17,1,9,10,2,3,4,5,6,22,23/E:(2,3)(4,5)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;;d7;d8;s9;s9;s10;s10;;s3s7;s4s8;s2;s15;s18;s19s20;s5;s6;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-2.6054,3.4976,0;3.467,1.995,0;-3.4729,3.995,0;-1.7409,4.0001,0;4.3345,2.4925,0;3.4641,.995,0;-5.194,-2.0088,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-3.0348,2.2463,0;2.604,2.9976,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-3.9067,4.2437,0;-1.9922,4.4324,0;-1.4896,3.5679,0;-1.3086,4.2514,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182686.sdf