CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33835 (10585)

Formula C₁₄H₁₀O

MW 194.23

InChIKey RJGDLRCDCYRQOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.8218

PSA 17.07

MR 59.3275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.90275

PM7_Total_Energy_ev -2149.54672

PM7_Electronic_Energy_ev -12887.72486

PM7_Dipole_Debye 3.71494

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 218.87

PM7_COSMO_Volue_cubic_ang 232.8

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 3.096344863672361

OPENEYE_Name 10~{H}-anthracen-9-one

SMILES c1ccc2c(c1)C(=O)c3ccccc3C2

Canonical_SMILES O=C1c2ccccc2Cc2c1cccc2

InChI 1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2

InChI_3D 1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,14,11,12,9,10,13,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.2783,1.8941,0;2.922,1.8958,0;

Duplicates ChEBI33835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33835.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	RJGDLRCDCYRQOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.8218
PSA	17.07
MR	59.3275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.90275
PM7_Total_Energy_ev	-2149.54672
PM7_Electronic_Energy_ev	-12887.72486
PM7_Dipole_Debye	3.71494
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	218.87
PM7_COSMO_Volue_cubic_ang	232.8
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	3.096344863672361
OPENEYE_Name	10~{H}-anthracen-9-one
SMILES	c1ccc2c(c1)C(=O)c3ccccc3C2
Canonical_SMILES	O=C1c2ccccc2Cc2c1cccc2
InChI	1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
InChI_3D	1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,14,11,12,9,10,13,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.2783,1.8941,0;2.922,1.8958,0;
Duplicates	ChEBI33835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33835.sdf