CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38620 (12414)

Formula C₁₀H₇ClO₃

MW 210.62

InChIKey ODZHLDRQCZXQFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.4604

PSA 50.44

MR 54.483

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.16442

PM7_Total_Energy_ev -2475.18036

PM7_Electronic_Energy_ev -13077.53508

PM7_Dipole_Debye 7.41158

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 211.51

PM7_COSMO_Volue_cubic_ang 221.25

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.3835

PM7_Electronigativity_ev 5.3835

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.496449782844734

OPENEYE_Name 3-chloro-7-hydroxy-4-methyl-chromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)Cl)C)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2C)Cl

InChI 1/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

InChI_3D 1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

AuxInfo 1/0/N:10,2,1,3,7,6,4,5,8,9,14,13,11,12/rA:21nCCCCCCCCCCOOOClHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;d9;s5s9;s6;s8;s1;s2;s3;s10;s10;s10;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;

Duplicates ChEBI38620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38620.sdf

Formula	C₁₀H₇ClO₃
MW	210.62
InChIKey	ODZHLDRQCZXQFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.4604
PSA	50.44
MR	54.483
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.16442
PM7_Total_Energy_ev	-2475.18036
PM7_Electronic_Energy_ev	-13077.53508
PM7_Dipole_Debye	7.41158
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	211.51
PM7_COSMO_Volue_cubic_ang	221.25
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.3835
PM7_Electronigativity_ev	5.3835
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.496449782844734
OPENEYE_Name	3-chloro-7-hydroxy-4-methyl-chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)Cl)C)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2C)Cl
InChI	1/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
InChI_3D	1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
AuxInfo	1/0/N:10,2,1,3,7,6,4,5,8,9,14,13,11,12/rA:21nCCCCCCCCCCOOOClHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;d9;s5s9;s6;s8;s1;s2;s3;s10;s10;s10;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;
Duplicates	ChEBI38620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38620.sdf