CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08595 (8210)

Formula C₁₇H₂₂O₂

MW 258.36

InChIKey BBZPJHFECDCNGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.2146

PSA 29.46

MR 77.922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.92978

PM7_Total_Energy_ev -2975.7897

PM7_Electronic_Energy_ev -22854.38279

PM7_Dipole_Debye 2.54098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 279.43

PM7_COSMO_Volue_cubic_ang 333.14

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.1750279664731016

OPENEYE_Name 4-[(1~{S},2~{R},5~{S})-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

SMILES c1cc(ccc1C2C3C(=CCC(C3)C(O2)(C)C)C)O

Canonical_SMILES CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c1ccc(cc1)O

InChI 1/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3

InChI_3D 1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

AuxInfo 1/0/N:15,16,17,7,1,2,9,3,4,10,8,5,13,6,12,11,14,19,18/E:(2,3)(5,6)(8,9)/rA:41cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;s8s10s11;s9s10;s13;s8;s14;s14;s11s14;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-4.339,-2.1688,0;-4.601,-.4537,0;-5.3327,-2.3206,0;-5.5947,-.6055,0;-3.9782,-1.2361,0;-5.9656,-1.5398,0;;-.3714,-.9285,0;-.4065,.9296,0;-.9657,-.0215,0;-2.2483,-.9718,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-2.2848,.9024,0;.3486,-1.6225,0;-3.2784,1.0153,0;-2.5412,2.6335,0;-2.6548,-.0422,0;-6.9541,-1.6908,0;-4.0259,-2.5586,0;-4.4186,.0118,0;-5.513,-2.787,0;-5.9061,-.2143,0;.4999,.0079,0;-.3497,1.4264,0;.0879,1.0039,0;-.5619,.2734,0;-.5513,-.3013,0;-2.3027,-1.4688,0;-1.287,-1.8395,0;-1.3609,1.8041,0;.6956,-1.2625,0;.0016,-1.9825,0;.7085,-1.9695,0;-3.3349,.5185,0;-3.222,1.5121,0;-3.7752,1.0718,0;-3.0358,2.5603,0;-2.0466,2.7068,0;-2.6145,3.1281,0;-7.1358,-2.1566,0;

Duplicates DB08595

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08595.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08595.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08595.sdf

Formula	C₁₇H₂₂O₂
MW	258.36
InChIKey	BBZPJHFECDCNGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.2146
PSA	29.46
MR	77.922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.92978
PM7_Total_Energy_ev	-2975.7897
PM7_Electronic_Energy_ev	-22854.38279
PM7_Dipole_Debye	2.54098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	279.43
PM7_COSMO_Volue_cubic_ang	333.14
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.1750279664731016
OPENEYE_Name	4-[(1~{S},2~{R},5~{S})-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILES	c1cc(ccc1C2C3C(=CCC(C3)C(O2)(C)C)C)O
Canonical_SMILES	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c1ccc(cc1)O
InChI	1/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3
InChI_3D	1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
AuxInfo	1/0/N:15,16,17,7,1,2,9,3,4,10,8,5,13,6,12,11,14,19,18/E:(2,3)(5,6)(8,9)/rA:41cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;s8s10s11;s9s10;s13;s8;s14;s14;s11s14;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-4.339,-2.1688,0;-4.601,-.4537,0;-5.3327,-2.3206,0;-5.5947,-.6055,0;-3.9782,-1.2361,0;-5.9656,-1.5398,0;;-.3714,-.9285,0;-.4065,.9296,0;-.9657,-.0215,0;-2.2483,-.9718,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-2.2848,.9024,0;.3486,-1.6225,0;-3.2784,1.0153,0;-2.5412,2.6335,0;-2.6548,-.0422,0;-6.9541,-1.6908,0;-4.0259,-2.5586,0;-4.4186,.0118,0;-5.513,-2.787,0;-5.9061,-.2143,0;.4999,.0079,0;-.3497,1.4264,0;.0879,1.0039,0;-.5619,.2734,0;-.5513,-.3013,0;-2.3027,-1.4688,0;-1.287,-1.8395,0;-1.3609,1.8041,0;.6956,-1.2625,0;.0016,-1.9825,0;.7085,-1.9695,0;-3.3349,.5185,0;-3.222,1.5121,0;-3.7752,1.0718,0;-3.0358,2.5603,0;-2.0466,2.7068,0;-2.6145,3.1281,0;-7.1358,-2.1566,0;
Duplicates	DB08595
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08595.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08595.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08595.sdf