CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12338 (10091)

Formula C₉H₁₀ClNO₃

MW 215.64

InChIKey OLBWFRRUHYQABZ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.169

PSA 72.55

MR 51.5752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.39974

PM7_Total_Energy_ev -2579.67272

PM7_Electronic_Energy_ev -14154.4398

PM7_Dipole_Debye 3.17106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 227.7

PM7_COSMO_Volue_cubic_ang 239.3

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.7519561774023233

OPENEYE_Name [(2~{S})-2-(2-chlorophenyl)-2-hydroxy-ethyl] carbamate

SMILES c1ccc(c(c1)C(COC(=O)N)O)Cl

Canonical_SMILES NC(=O)OC[C@H](c1ccccc1Cl)O

InChI 1/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/f/h11H2

InChI_3D 1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,14,10,12,11,13/F:m/rA:24cCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s8;s7;d7;s9;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3345,2.4925,0;2.6025,2.4976,0;1.735,2.0001,0;5.202,2.9899,0;4.3316,1.4925,0;2.2324,1.1326,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;5.6343,2.7386,0;5.2035,3.4899,0;2.7324,1.1312,0;

Duplicates DB12338

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12338.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12338.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12338.sdf

Formula	C₉H₁₀ClNO₃
MW	215.64
InChIKey	OLBWFRRUHYQABZ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.169
PSA	72.55
MR	51.5752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.39974
PM7_Total_Energy_ev	-2579.67272
PM7_Electronic_Energy_ev	-14154.4398
PM7_Dipole_Debye	3.17106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	227.7
PM7_COSMO_Volue_cubic_ang	239.3
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.7519561774023233
OPENEYE_Name	[(2~{S})-2-(2-chlorophenyl)-2-hydroxy-ethyl] carbamate
SMILES	c1ccc(c(c1)C(COC(=O)N)O)Cl
Canonical_SMILES	NC(=O)OC[C@H](c1ccccc1Cl)O
InChI	1/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/f/h11H2
InChI_3D	1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,14,10,12,11,13/F:m/rA:24cCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s8;s7;d7;s9;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3345,2.4925,0;2.6025,2.4976,0;1.735,2.0001,0;5.202,2.9899,0;4.3316,1.4925,0;2.2324,1.1326,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;5.6343,2.7386,0;5.2035,3.4899,0;2.7324,1.1312,0;
Duplicates	DB12338
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12338.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12338.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12338.sdf