CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31129 (9136)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey MZLYLGGRVAFGBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

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 3.78

logP 4.4789

PSA 40.46

MR 84.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.7558

PM7_Total_Energy_ev -3071.03754

PM7_Electronic_Energy_ev -23084.17256

PM7_Dipole_Debye 3.06618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 285.95

PM7_COSMO_Volue_cubic_ang 353.5

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.3595

PM7_Electronigativity_ev 4.3595

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.1246775013974286

OPENEYE_Name 4-[3-(4-hydroxyphenyl)-3-methyl-1-methylene-butyl]phenol

SMILES c1cc(ccc1C(=C)CC(c2ccc(cc2)O)(C)C)O

Canonical_SMILES Oc1ccc(cc1)C(=C)CC(c1ccc(cc1)O)(C)C

InChI 1/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3

InChI_3D 1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3

AuxInfo 1/0/N:13,15,16,1,2,3,4,5,6,7,8,17,14,9,10,11,12,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9d13;;;s14;s10s15s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;4.1122,-2.3725,0;3.2447,-3.875,0;-.8675,1.5027,0;.8675,1.5027,0;4.9827,-2.8751,0;4.1152,-4.3776,0;;3.2476,-2.875,0;0,2.0104,0;4.9887,-3.8802,0;-.866,-1.5,0;0,-1,0;1.2321,-2.866,0;2.2321,-1.134,0;.866,-1.5,0;1.7321,-2,0;0,3.0104,0;5.8547,-4.3802,0;-1.3001,.2469,0;1.3001,.2469,0;4.1115,-1.8725,0;2.8113,-4.1244,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.415,-2.6238,0;4.1137,-4.8776,0;-.866,-2,0;-1.299,-1.25,0;1.6651,-3.116,0;.799,-2.616,0;.9821,-3.299,0;2.6651,-1.384,0;1.799,-.884,0;2.4821,-.701,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;6.2877,-4.1302,0;

Duplicates ChEBI31129

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31129.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	MZLYLGGRVAFGBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
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	3.78
logP	4.4789
PSA	40.46
MR	84.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.7558
PM7_Total_Energy_ev	-3071.03754
PM7_Electronic_Energy_ev	-23084.17256
PM7_Dipole_Debye	3.06618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	285.95
PM7_COSMO_Volue_cubic_ang	353.5
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.3595
PM7_Electronigativity_ev	4.3595
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.1246775013974286
OPENEYE_Name	4-[3-(4-hydroxyphenyl)-3-methyl-1-methylene-butyl]phenol
SMILES	c1cc(ccc1C(=C)CC(c2ccc(cc2)O)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)C(=C)CC(c1ccc(cc1)O)(C)C
InChI	1/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3
InChI_3D	1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3
AuxInfo	1/0/N:13,15,16,1,2,3,4,5,6,7,8,17,14,9,10,11,12,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9d13;;;s14;s10s15s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;4.1122,-2.3725,0;3.2447,-3.875,0;-.8675,1.5027,0;.8675,1.5027,0;4.9827,-2.8751,0;4.1152,-4.3776,0;;3.2476,-2.875,0;0,2.0104,0;4.9887,-3.8802,0;-.866,-1.5,0;0,-1,0;1.2321,-2.866,0;2.2321,-1.134,0;.866,-1.5,0;1.7321,-2,0;0,3.0104,0;5.8547,-4.3802,0;-1.3001,.2469,0;1.3001,.2469,0;4.1115,-1.8725,0;2.8113,-4.1244,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.415,-2.6238,0;4.1137,-4.8776,0;-.866,-2,0;-1.299,-1.25,0;1.6651,-3.116,0;.799,-2.616,0;.9821,-3.299,0;2.6651,-1.384,0;1.799,-.884,0;2.4821,-.701,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;6.2877,-4.1302,0;
Duplicates	ChEBI31129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31129.sdf