CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27534_s0_t0 (7660)

Formula C₁₀H₈O₂

MW 160.17

InChIKey NWROWRUAPHQSLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.2405

PSA 34.14

MR 44.4955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.28137

PM7_Total_Energy_ev -1926.2573

PM7_Electronic_Energy_ev -9855.46706

PM7_Dipole_Debye 3.28904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 185.85

PM7_COSMO_Volue_cubic_ang 189.05

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -5.485

PM7_Electronigativity_ev 5.485

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 3.2729792210617927

OPENEYE_Name (2~{S})-1-oxoindane-2-carbaldehyde

SMILES c1ccc2c(c1)C(=O)C(C2)C=O

Canonical_SMILES O=C[C@@H]1Cc2c(C1=O)cccc2

InChI 1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2

InChI_3D 1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2/t8-/m0/s1

AuxInfo 1/0/N:2,1,4,3,9,8,6,10,5,7,12,11/rA:20cCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s7s8s9;d7;d8;s1;s2;s3;s4;s8;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.029,-.1669,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.98,.1421,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.925,-.656,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;

Duplicates ChEBI27534_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t0.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	NWROWRUAPHQSLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.2405
PSA	34.14
MR	44.4955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.28137
PM7_Total_Energy_ev	-1926.2573
PM7_Electronic_Energy_ev	-9855.46706
PM7_Dipole_Debye	3.28904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	185.85
PM7_COSMO_Volue_cubic_ang	189.05
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-5.485
PM7_Electronigativity_ev	5.485
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	3.2729792210617927
OPENEYE_Name	(2~{S})-1-oxoindane-2-carbaldehyde
SMILES	c1ccc2c(c1)C(=O)C(C2)C=O
Canonical_SMILES	O=C[C@@H]1Cc2c(C1=O)cccc2
InChI	1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2
InChI_3D	1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2/t8-/m0/s1
AuxInfo	1/0/N:2,1,4,3,9,8,6,10,5,7,12,11/rA:20cCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s7s8s9;d7;d8;s1;s2;s3;s4;s8;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.029,-.1669,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.98,.1421,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.925,-.656,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;
Duplicates	ChEBI27534_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t0.sdf