CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16034 (12748)

Formula C₁₀H₁₂ClNO₃

MW 229.66

InChIKey TZOWVYPYWJLZTK-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 1.54

logP 2.5575

PSA 72.55

MR 56.3822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.57905

PM7_Total_Energy_ev -2729.77362

PM7_Electronic_Energy_ev -16142.97662

PM7_Dipole_Debye 2.2104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 235.7

PM7_COSMO_Volue_cubic_ang 261.2

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 9.451

PM7_Global_Hardness_ev 4.7255

PM7_Global_Softness_ev 0.21161781822029416

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.181375

PM7_Electrophilicity_ev 2.6754642101364934

OPENEYE_Name [(1~{S},2~{S})-2-(2-chlorophenyl)-2-hydroxy-1-methyl-ethyl] carbamate

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

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

InChI 1/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/t6-,9+/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,10,5,6,9,7,15,11,13,12,14/F:m/rA:27cCCCCCCCCCCNOOOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8s9;s7;d7;s9;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6076,4.2296,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;2.1102,5.0971,0;3.6076,4.2267,0;2.2324,1.1326,0;2.1051,3.3651,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3614,5.5294,0;1.6102,5.0986,0;2.7324,1.1312,0;

Duplicates DB16034

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16034.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16034.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16034.sdf

Formula	C₁₀H₁₂ClNO₃
MW	229.66
InChIKey	TZOWVYPYWJLZTK-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	1.54
logP	2.5575
PSA	72.55
MR	56.3822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.57905
PM7_Total_Energy_ev	-2729.77362
PM7_Electronic_Energy_ev	-16142.97662
PM7_Dipole_Debye	2.2104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	235.7
PM7_COSMO_Volue_cubic_ang	261.2
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	9.451
PM7_Global_Hardness_ev	4.7255
PM7_Global_Softness_ev	0.21161781822029416
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.181375
PM7_Electrophilicity_ev	2.6754642101364934
OPENEYE_Name	[(1~{S},2~{S})-2-(2-chlorophenyl)-2-hydroxy-1-methyl-ethyl] carbamate
SMILES	c1ccc(c(c1)C(C(C)OC(=O)N)O)Cl
Canonical_SMILES	NC(=O)O[C@H]([C@H](c1ccccc1Cl)O)C
InChI	1/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/t6-,9+/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,10,5,6,9,7,15,11,13,12,14/F:m/rA:27cCCCCCCCCCCNOOOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8s9;s7;d7;s9;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6076,4.2296,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;2.1102,5.0971,0;3.6076,4.2267,0;2.2324,1.1326,0;2.1051,3.3651,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3614,5.5294,0;1.6102,5.0986,0;2.7324,1.1312,0;
Duplicates	DB16034
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16034.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16034.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16034.sdf