CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07195 (6587)

Formula C₁₈H₂₄O₃

MW 288.39

InChIKey DTZWKYVREFMAJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.2905

PSA 49.69

MR 83.5928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.59299

PM7_Total_Energy_ev -3420.61672

PM7_Electronic_Energy_ev -27270.92059

PM7_Dipole_Debye 3.13426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 299.78

PM7_COSMO_Volue_cubic_ang 368.88

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.1036213427522528

OPENEYE_Name 4-[(1~{S},2~{S},5~{S},6~{S},9~{S})-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

SMILES c1cc(ccc1C2C3C(=CC(C(C3C)(CO2)CO)C)C)O

Canonical_SMILES OC[C@]12CO[C@@H]([C@@H]([C@@H]2C)C(=C[C@@H]1C)C)c1ccc(cc1)O

InChI 1/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3

InChI_3D 1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,7,18,9,8,11,13,5,6,12,10,14,21,20,19/E:(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5;s7;s8s10;s12;s9s11s13;s8;s11;s13;s14;s9s10;s6;s18;s1;s2;s3;s4;s7;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;/rC:-3.5976,-2.0555,0;-3.8596,-.3404,0;-4.5913,-2.2074,0;-4.8533,-.4923,0;-3.2368,-1.1228,0;-5.2242,-1.4265,0;;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-.4065,.9296,0;-1.2989,-1.3396,0;-.9657,-.0215,0;-1.3533,1.3042,0;.8885,-2.143,0;1.324,1.1898,0;.4847,-1.0007,0;-1.3685,2.3041,0;-2.6548,-.0422,0;-6.2127,-1.5775,0;-1.3838,3.304,0;-3.2845,-2.4454,0;-3.6772,.1251,0;-4.7716,-2.6737,0;-5.1647,-.1011,0;.4999,.0079,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-.3497,1.4264,0;-1.287,-1.8395,0;-.5619,.2734,0;1.2355,-1.783,0;.5415,-2.503,0;1.2485,-2.49,0;1.2497,1.6842,0;1.3984,.6954,0;1.8185,1.2641,0;.2049,-1.4151,0;.8991,-1.2805,0;.7645,-.5863,0;-1.8685,2.2965,0;-.8686,2.3117,0;-6.3944,-2.0433,0;-1.8206,3.5473,0;

Duplicates DB07195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07195.sdf

Formula	C₁₈H₂₄O₃
MW	288.39
InChIKey	DTZWKYVREFMAJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.2905
PSA	49.69
MR	83.5928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.59299
PM7_Total_Energy_ev	-3420.61672
PM7_Electronic_Energy_ev	-27270.92059
PM7_Dipole_Debye	3.13426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	299.78
PM7_COSMO_Volue_cubic_ang	368.88
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.1036213427522528
OPENEYE_Name	4-[(1~{S},2~{S},5~{S},6~{S},9~{S})-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILES	c1cc(ccc1C2C3C(=CC(C(C3C)(CO2)CO)C)C)O
Canonical_SMILES	OC[C@]12CO[C@@H]([C@@H]([C@@H]2C)C(=C[C@@H]1C)C)c1ccc(cc1)O
InChI	1/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3
InChI_3D	1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,7,18,9,8,11,13,5,6,12,10,14,21,20,19/E:(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5;s7;s8s10;s12;s9s11s13;s8;s11;s13;s14;s9s10;s6;s18;s1;s2;s3;s4;s7;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;/rC:-3.5976,-2.0555,0;-3.8596,-.3404,0;-4.5913,-2.2074,0;-4.8533,-.4923,0;-3.2368,-1.1228,0;-5.2242,-1.4265,0;;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-.4065,.9296,0;-1.2989,-1.3396,0;-.9657,-.0215,0;-1.3533,1.3042,0;.8885,-2.143,0;1.324,1.1898,0;.4847,-1.0007,0;-1.3685,2.3041,0;-2.6548,-.0422,0;-6.2127,-1.5775,0;-1.3838,3.304,0;-3.2845,-2.4454,0;-3.6772,.1251,0;-4.7716,-2.6737,0;-5.1647,-.1011,0;.4999,.0079,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-.3497,1.4264,0;-1.287,-1.8395,0;-.5619,.2734,0;1.2355,-1.783,0;.5415,-2.503,0;1.2485,-2.49,0;1.2497,1.6842,0;1.3984,.6954,0;1.8185,1.2641,0;.2049,-1.4151,0;.8991,-1.2805,0;.7645,-.5863,0;-1.8685,2.2965,0;-.8686,2.3117,0;-6.3944,-2.0433,0;-1.8206,3.5473,0;
Duplicates	DB07195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07195.sdf