CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182211 (97428)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey CZZVTNRWOQFMEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

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 3.97

logP 4.1731

PSA 40.46

MR 74.069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.86793

PM7_Total_Energy_ev -2758.29461

PM7_Electronic_Energy_ev -18671.82863

PM7_Dipole_Debye 2.82438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 309.18

PM7_COSMO_Volue_cubic_ang 325.17

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 2.117746018080069

OPENEYE_Name 2-butyl-5-pentyl-benzene-1,3-diol

SMILES c1c(cc(c(c1O)CCCC)O)CCCCC

Canonical_SMILES CCCCCc1cc(O)c(c(c1)O)CCCC

InChI 1/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3

InChI_3D 1S/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3

AuxInfo 1/0/N:8,7,12,11,15,14,13,9,10,1,2,3,4,5,6,16,17/E:(10,11)(14,15)(16,17)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10s11;s12s13;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3375,3.4925,0;-5.194,-2.0088,0;-1.7328,-.0038,0;1.735,2.0001,0;3.47,2.995,0;-4.3287,-1.5075,0;-2.5981,-.505,0;2.6025,2.4976,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182211

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182211.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	CZZVTNRWOQFMEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
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	3.97
logP	4.1731
PSA	40.46
MR	74.069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.86793
PM7_Total_Energy_ev	-2758.29461
PM7_Electronic_Energy_ev	-18671.82863
PM7_Dipole_Debye	2.82438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	309.18
PM7_COSMO_Volue_cubic_ang	325.17
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	2.117746018080069
OPENEYE_Name	2-butyl-5-pentyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CCCC)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c(c(c1)O)CCCC
InChI	1/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3
InChI_3D	1S/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3
AuxInfo	1/0/N:8,7,12,11,15,14,13,9,10,1,2,3,4,5,6,16,17/E:(10,11)(14,15)(16,17)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10s11;s12s13;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3375,3.4925,0;-5.194,-2.0088,0;-1.7328,-.0038,0;1.735,2.0001,0;3.47,2.995,0;-4.3287,-1.5075,0;-2.5981,-.505,0;2.6025,2.4976,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182211.sdf