CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35090_t1 (11479)

Formula C₁₀H₁₀ClNO₂

MW 211.65

InChIKey SKXUULVHVRXHIV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.8133

PSA 49.33

MR 56.4765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.46966

PM7_Total_Energy_ev -2407.32627

PM7_Electronic_Energy_ev -12820.6417

PM7_Dipole_Debye 5.24543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 235.93

PM7_COSMO_Volue_cubic_ang 239.46

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.667817681007345

OPENEYE_Name (~{Z})-~{N}-(4-chlorophenyl)-3-hydroxy-but-2-enamide

SMILES c1cc(ccc1NC(=O)C=C(C)O)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)/C=C(O)/C

InChI 1/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-6,13H,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-6,13H,1H3,(H,12,14)/b7-6-

AuxInfo 1/1/N:9,3,4,1,2,10,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;w7s8;s5s8;s7;d8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3,0;.866,-1.5,0;2.5981,-2.5,0;.866,-2.5,0;0,-1,0;1.7321,-4,0;1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,-2.067,0;2.8481,-2.933,0;3.0311,-2.25,0;.433,-2.75,0;-.433,-1.25,0;1.299,-4.25,0;

Duplicates ChEBI35090_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t1.sdf

Formula	C₁₀H₁₀ClNO₂
MW	211.65
InChIKey	SKXUULVHVRXHIV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.8133
PSA	49.33
MR	56.4765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.46966
PM7_Total_Energy_ev	-2407.32627
PM7_Electronic_Energy_ev	-12820.6417
PM7_Dipole_Debye	5.24543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	235.93
PM7_COSMO_Volue_cubic_ang	239.46
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.667817681007345
OPENEYE_Name	(~{Z})-~{N}-(4-chlorophenyl)-3-hydroxy-but-2-enamide
SMILES	c1cc(ccc1NC(=O)C=C(C)O)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)/C=C(O)/C
InChI	1/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-6,13H,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-6,13H,1H3,(H,12,14)/b7-6-
AuxInfo	1/1/N:9,3,4,1,2,10,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;w7s8;s5s8;s7;d8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3,0;.866,-1.5,0;2.5981,-2.5,0;.866,-2.5,0;0,-1,0;1.7321,-4,0;1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,-2.067,0;2.8481,-2.933,0;3.0311,-2.25,0;.433,-2.75,0;-.433,-1.25,0;1.299,-4.25,0;
Duplicates	ChEBI35090_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t1.sdf