CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3643_s0 (1416)

Formula C₁₀H₁₂ClNO₄

MW 245.66

InChIKey SKPLBLUECSEIFO-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.8753

PSA 81.78

MR 57.9082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.47784

PM7_Total_Energy_ev -3024.56066

PM7_Electronic_Energy_ev -16708.85435

PM7_Dipole_Debye 2.50988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 267.96

PM7_COSMO_Volue_cubic_ang 271.8

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.7527171332586784

OPENEYE_Name [(2~{S})-3-(4-chlorophenoxy)-2-hydroxy-propyl] carbamate

SMILES c1cc(ccc1OCC(COC(=O)N)O)Cl

Canonical_SMILES O[C@H](COC(=O)N)COc1ccc(cc1)Cl

InChI 1/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/f/h12H2

InChI_3D 1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/t8-/m0/s1

AuxInfo 1/1/N:3,4,1,2,8,9,6,10,5,7,16,11,13,12,14,15/E:(1,2)(3,4)/F:m/E:m/rA:28cCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8s9;s7;d7;s10;s5s8;s7s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;.866,-1.5,0;2.5981,-2.5,0;1.7321,-2,0;4.3301,-4.5,0;2.5981,-4.5,0;2.2321,-1.134,0;0,-1,0;3.4641,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;4.3301,-5,0;4.7631,-4.25,0;1.9821,-.701,0;

Duplicates ChEBI3643_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3643_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3643_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3643_s0.sdf

Formula	C₁₀H₁₂ClNO₄
MW	245.66
InChIKey	SKPLBLUECSEIFO-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.8753
PSA	81.78
MR	57.9082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.47784
PM7_Total_Energy_ev	-3024.56066
PM7_Electronic_Energy_ev	-16708.85435
PM7_Dipole_Debye	2.50988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	267.96
PM7_COSMO_Volue_cubic_ang	271.8
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.7527171332586784
OPENEYE_Name	[(2~{S})-3-(4-chlorophenoxy)-2-hydroxy-propyl] carbamate
SMILES	c1cc(ccc1OCC(COC(=O)N)O)Cl
Canonical_SMILES	O[C@H](COC(=O)N)COc1ccc(cc1)Cl
InChI	1/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/f/h12H2
InChI_3D	1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/t8-/m0/s1
AuxInfo	1/1/N:3,4,1,2,8,9,6,10,5,7,16,11,13,12,14,15/E:(1,2)(3,4)/F:m/E:m/rA:28cCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8s9;s7;d7;s10;s5s8;s7s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;.866,-1.5,0;2.5981,-2.5,0;1.7321,-2,0;4.3301,-4.5,0;2.5981,-4.5,0;2.2321,-1.134,0;0,-1,0;3.4641,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;4.3301,-5,0;4.7631,-4.25,0;1.9821,-.701,0;
Duplicates	ChEBI3643_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3643_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3643_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3643_s0.sdf