CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07087 (6443)

Formula C₁₇H₂₄O₃

MW 276.37

InChIKey YMSZEVAWRFDVQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

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 2.34

logP 3.1244

PSA 49.69

MR 79.2598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.76207

PM7_Total_Energy_ev -3298.22519

PM7_Electronic_Energy_ev -25819.21077

PM7_Dipole_Debye 2.55589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 291.2

PM7_COSMO_Volue_cubic_ang 351.87

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.1452386602500275

OPENEYE_Name 4-[(1~{R},2~{S},5~{S},8~{S},9~{R})-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

SMILES c1cc(ccc1C2C3C(CCC(C3C)(CO2)CO)C)O

Canonical_SMILES OC[C@@]12CC[C@@H]([C@H]([C@H]2C)[C@H](OC1)c1ccc(cc1)O)C

InChI 1/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3

InChI_3D 1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1

AuxInfo 1/0/N:15,16,1,2,3,4,7,8,17,9,12,13,5,6,11,10,14,20,19,18/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;s10;s7s11;s11;s8s9s13;s12;s13;s14;s9s10;s6;s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;/rC:4.6154,-.2815,0;4.417,-2.0051,0;5.614,-.3964,0;5.4156,-2.1201,0;4.0219,-1.0864,0;6.0191,-1.3163,0;;.37,.9446,0;2.2483,.9718,0;2.2834,-.8863,0;1.3559,-1.2974,0;.4065,-.9296,0;1.6891,.0207,0;1.3015,1.3464,0;.2161,-2.6692,0;3.1395,-.9585,0;1.2863,2.3463,0;2.6548,.0422,0;7.0126,-1.4306,0;1.271,3.3462,0;4.4158,.177,0;4.1185,-2.4063,0;5.9107,.006,0;5.6131,-2.5794,0;-.3907,-.312,0;-.4025,.2966,0;-.1268,1.0011,0;.2967,1.4392,0;2.3051,1.4686,0;2.7427,1.0461,0;2.3588,-1.3806,0;1.3678,-1.7973,0;-.0878,-1.0051,0;2.0929,.3156,0;.7132,-2.7236,0;-.2809,-2.6148,0;.1618,-3.1662,0;2.8597,-1.3729,0;3.4193,-.5441,0;3.5539,-1.2383,0;.7863,2.3387,0;1.7862,2.3539,0;7.3104,-1.0291,0;.8342,3.5895,0;

Duplicates DB07087

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07087.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07087.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07087.sdf

Formula	C₁₇H₂₄O₃
MW	276.37
InChIKey	YMSZEVAWRFDVQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
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	2.34
logP	3.1244
PSA	49.69
MR	79.2598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.76207
PM7_Total_Energy_ev	-3298.22519
PM7_Electronic_Energy_ev	-25819.21077
PM7_Dipole_Debye	2.55589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	291.2
PM7_COSMO_Volue_cubic_ang	351.87
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.1452386602500275
OPENEYE_Name	4-[(1~{R},2~{S},5~{S},8~{S},9~{R})-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol
SMILES	c1cc(ccc1C2C3C(CCC(C3C)(CO2)CO)C)O
Canonical_SMILES	OC[C@@]12CC[C@@H]([C@H]([C@H]2C)[C@H](OC1)c1ccc(cc1)O)C
InChI	1/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3
InChI_3D	1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
AuxInfo	1/0/N:15,16,1,2,3,4,7,8,17,9,12,13,5,6,11,10,14,20,19,18/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;s10;s7s11;s11;s8s9s13;s12;s13;s14;s9s10;s6;s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;/rC:4.6154,-.2815,0;4.417,-2.0051,0;5.614,-.3964,0;5.4156,-2.1201,0;4.0219,-1.0864,0;6.0191,-1.3163,0;;.37,.9446,0;2.2483,.9718,0;2.2834,-.8863,0;1.3559,-1.2974,0;.4065,-.9296,0;1.6891,.0207,0;1.3015,1.3464,0;.2161,-2.6692,0;3.1395,-.9585,0;1.2863,2.3463,0;2.6548,.0422,0;7.0126,-1.4306,0;1.271,3.3462,0;4.4158,.177,0;4.1185,-2.4063,0;5.9107,.006,0;5.6131,-2.5794,0;-.3907,-.312,0;-.4025,.2966,0;-.1268,1.0011,0;.2967,1.4392,0;2.3051,1.4686,0;2.7427,1.0461,0;2.3588,-1.3806,0;1.3678,-1.7973,0;-.0878,-1.0051,0;2.0929,.3156,0;.7132,-2.7236,0;-.2809,-2.6148,0;.1618,-3.1662,0;2.8597,-1.3729,0;3.4193,-.5441,0;3.5539,-1.2383,0;.7863,2.3387,0;1.7862,2.3539,0;7.3104,-1.0291,0;.8342,3.5895,0;
Duplicates	DB07087
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07087.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07087.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07087.sdf