CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188821 (103105)

Formula C₁₆H₁₃ClO₅

MW 320.73

InChIKey CQEQTGQGSHCEQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.6308

PSA 68.9

MR 84.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.07447

PM7_Total_Energy_ev -3883.40894

PM7_Electronic_Energy_ev -26648.49204

PM7_Dipole_Debye 3.29896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 305.28

PM7_COSMO_Volue_cubic_ang 340.5

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.508017282809612

OPENEYE_Name 2-chloro-7-hydroxy-3,9-dimethoxy-1-methyl-benzo[c]chromen-6-one

SMILES c1c2c3c(c(c(cc3oc(=O)c2c(cc1OC)O)OC)Cl)C

Canonical_SMILES COc1cc(O)c2c(c1)c1c(oc2=O)cc(c(c1C)Cl)OC

InChI 1/C16H13ClO5/c1-7-13-9-4-8(20-2)5-10(18)14(9)16(19)22-11(13)6-12(21-3)15(7)17/h4-6,18H,1-3H3

InChI_3D 1S/C16H13ClO5/c1-7-13-9-4-8(20-2)5-10(18)14(9)16(19)22-11(13)6-12(21-3)15(7)17/h4-6,18H,1-3H3

AuxInfo 1/0/N:14,15,16,1,3,2,7,9,4,11,8,10,5,6,12,13,22,19,17,20,21,18/rA:35nCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHH/rB:;;d1;s4;s4;d5;d2s5;s1d3;s2;s3d6;s7d10;s6;s7;;;d13;s8s13;s11;s9s15;s10s16;s12;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:-1.5202,-.8698,0;-4.5316,.8935,0;;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.5316,.888,0;-.5086,-.8754,0;-5.0414,.0275,0;-.5031,.8809,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-2.6669,-2.3731,0;.9878,-1.7476,0;-6.5474,-.8281,0;-1.509,2.624,0;-3.0211,1.761,0;-.002,1.7463,0;-.0122,-1.7435,0;-6.0414,.0345,0;-5.049,-1.7089,0;-1.772,-1.3018,0;-4.7786,1.3282,0;.5,-.0019,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;.9899,-1.2476,0;.9857,-2.2476,0;1.4878,-1.7497,0;-6.1161,-1.0811,0;-6.9787,-.5751,0;-6.8004,-1.2593,0;-.2514,2.1796,0;

Duplicates ChEBI188821

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188821.sdf

Formula	C₁₆H₁₃ClO₅
MW	320.73
InChIKey	CQEQTGQGSHCEQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.6308
PSA	68.9
MR	84.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.07447
PM7_Total_Energy_ev	-3883.40894
PM7_Electronic_Energy_ev	-26648.49204
PM7_Dipole_Debye	3.29896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	305.28
PM7_COSMO_Volue_cubic_ang	340.5
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.508017282809612
OPENEYE_Name	2-chloro-7-hydroxy-3,9-dimethoxy-1-methyl-benzo[c]chromen-6-one
SMILES	c1c2c3c(c(c(cc3oc(=O)c2c(cc1OC)O)OC)Cl)C
Canonical_SMILES	COc1cc(O)c2c(c1)c1c(oc2=O)cc(c(c1C)Cl)OC
InChI	1/C16H13ClO5/c1-7-13-9-4-8(20-2)5-10(18)14(9)16(19)22-11(13)6-12(21-3)15(7)17/h4-6,18H,1-3H3
InChI_3D	1S/C16H13ClO5/c1-7-13-9-4-8(20-2)5-10(18)14(9)16(19)22-11(13)6-12(21-3)15(7)17/h4-6,18H,1-3H3
AuxInfo	1/0/N:14,15,16,1,3,2,7,9,4,11,8,10,5,6,12,13,22,19,17,20,21,18/rA:35nCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHH/rB:;;d1;s4;s4;d5;d2s5;s1d3;s2;s3d6;s7d10;s6;s7;;;d13;s8s13;s11;s9s15;s10s16;s12;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:-1.5202,-.8698,0;-4.5316,.8935,0;;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.5316,.888,0;-.5086,-.8754,0;-5.0414,.0275,0;-.5031,.8809,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-2.6669,-2.3731,0;.9878,-1.7476,0;-6.5474,-.8281,0;-1.509,2.624,0;-3.0211,1.761,0;-.002,1.7463,0;-.0122,-1.7435,0;-6.0414,.0345,0;-5.049,-1.7089,0;-1.772,-1.3018,0;-4.7786,1.3282,0;.5,-.0019,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;.9899,-1.2476,0;.9857,-2.2476,0;1.4878,-1.7497,0;-6.1161,-1.0811,0;-6.9787,-.5751,0;-6.8004,-1.2593,0;-.2514,2.1796,0;
Duplicates	ChEBI188821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188821.sdf