CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00874_s0 (1006)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey HSRJKNPTNIJEKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.4272

PSA 58.92

MR 51.3636

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.33652

PM7_Total_Energy_ev -2597.3996

PM7_Electronic_Energy_ev -14622.6638

PM7_Dipole_Debye 4.20334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 235.02

PM7_COSMO_Volue_cubic_ang 240.47

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.0754177298097733

OPENEYE_Name (2~{S})-3-(2-methoxyphenoxy)propane-1,2-diol

SMILES c1ccc(c(c1)OC)OCC(CO)O

Canonical_SMILES OC[C@@H](COc1ccccc1OC)O

InChI 1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

InChI_3D 1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,8,9,10,5,6,11,12,13,14/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8s9;s8;s10;s5s7;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;

Duplicates DB00874_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00874_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00874_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00874_s0.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	HSRJKNPTNIJEKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.4272
PSA	58.92
MR	51.3636
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.33652
PM7_Total_Energy_ev	-2597.3996
PM7_Electronic_Energy_ev	-14622.6638
PM7_Dipole_Debye	4.20334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	235.02
PM7_COSMO_Volue_cubic_ang	240.47
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.0754177298097733
OPENEYE_Name	(2~{S})-3-(2-methoxyphenoxy)propane-1,2-diol
SMILES	c1ccc(c(c1)OC)OCC(CO)O
Canonical_SMILES	OC[C@@H](COc1ccccc1OC)O
InChI	1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
InChI_3D	1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,8,9,10,5,6,11,12,13,14/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8s9;s8;s10;s5s7;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;
Duplicates	DB00874_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00874_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00874_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00874_s0.sdf