CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07178 (6565)

Formula C₁₇H₂₀O₂

MW 256.34

InChIKey OJLYTHOKCYLPMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.9172

PSA 29.46

MR 79.175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86249

PM7_Total_Energy_ev -2948.37732

PM7_Electronic_Energy_ev -20040.9512

PM7_Dipole_Debye 2.88085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 313.51

PM7_COSMO_Volue_cubic_ang 335.99

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.3020754570541566

OPENEYE_Name 5-pentyl-2-phenoxy-phenol

SMILES c1ccc(cc1)Oc2ccc(cc2O)CCCCC

Canonical_SMILES CCCCCc1ccc(c(c1)O)Oc1ccccc1

InChI 1/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3

InChI_3D 1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3

AuxInfo 1/0/N:13,15,17,1,16,2,3,14,5,6,4,7,8,9,10,12,11,18,19/E:(6,7)(9,10)/rA:39nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s9;s13;s14;s15s16;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-1.738,5.7604,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-6.9481,7.7361,0;-3.4752,5.7514,0;-6.0799,7.24,0;-4.3434,6.2476,0;-5.2117,6.7438,0;.0015,5.7681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-1.7409,6.2604,0;-7.1962,7.302,0;-7.3822,7.9842,0;-6.7,8.1702,0;-3.2271,6.1855,0;-3.7233,5.3173,0;-5.8318,7.6741,0;-6.328,6.8058,0;-4.0953,6.6817,0;-4.5915,5.8135,0;-4.9636,7.1779,0;-5.4597,6.3097,0;.4352,5.5194,0;

Duplicates DB07178

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07178.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07178.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07178.sdf

Formula	C₁₇H₂₀O₂
MW	256.34
InChIKey	OJLYTHOKCYLPMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.9172
PSA	29.46
MR	79.175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86249
PM7_Total_Energy_ev	-2948.37732
PM7_Electronic_Energy_ev	-20040.9512
PM7_Dipole_Debye	2.88085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	313.51
PM7_COSMO_Volue_cubic_ang	335.99
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.3020754570541566
OPENEYE_Name	5-pentyl-2-phenoxy-phenol
SMILES	c1ccc(cc1)Oc2ccc(cc2O)CCCCC
Canonical_SMILES	CCCCCc1ccc(c(c1)O)Oc1ccccc1
InChI	1/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
InChI_3D	1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
AuxInfo	1/0/N:13,15,17,1,16,2,3,14,5,6,4,7,8,9,10,12,11,18,19/E:(6,7)(9,10)/rA:39nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s9;s13;s14;s15s16;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-1.738,5.7604,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-6.9481,7.7361,0;-3.4752,5.7514,0;-6.0799,7.24,0;-4.3434,6.2476,0;-5.2117,6.7438,0;.0015,5.7681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-1.7409,6.2604,0;-7.1962,7.302,0;-7.3822,7.9842,0;-6.7,8.1702,0;-3.2271,6.1855,0;-3.7233,5.3173,0;-5.8318,7.6741,0;-6.328,6.8058,0;-4.0953,6.6817,0;-4.5915,5.8135,0;-4.9636,7.1779,0;-5.4597,6.3097,0;.4352,5.5194,0;
Duplicates	DB07178
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07178.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07178.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07178.sdf