CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4685 (1881)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey BORBLDJNKYHVJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

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 1.47

logP 1.6027

PSA 34.14

MR 47.996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.69527

PM7_Total_Energy_ev -2007.1077

PM7_Electronic_Energy_ev -11460.70544

PM7_Dipole_Debye 4.55437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 203.81

PM7_COSMO_Volue_cubic_ang 224.48

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.958

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 2.8857857142857144

OPENEYE_Name (1~{R},2~{S},5~{S})-2-(1-formylvinyl)-5-methyl-cyclopentanecarbaldehyde

SMILES C=C(C=O)C1CCC(C1C=O)C

Canonical_SMILES O=CC(=C)[C@H]1CC[C@@H]([C@H]1C=O)C

InChI 1/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3

InChI_3D 1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1

AuxInfo 1/0/N:10,1,6,5,2,3,9,4,8,7,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;d1s2;;s5;s3;s4s5s7;s6s7;s9;d2;d3;s1;s1;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;/rC:2.7192,.8239,0;2.0121,-.7572,0;-1.6745,2.8406,0;1.9092,.2375,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9071,.2411,0;2.925,-1.1655,0;-2.6522,2.6305,0;2.6678,1.3213,0;3.1757,.6198,0;1.6071,-1.0504,0;-1.521,3.3164,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.5621,1.3847,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;

Duplicates ChEBI4685

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4685.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	BORBLDJNKYHVJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
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	1.47
logP	1.6027
PSA	34.14
MR	47.996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.69527
PM7_Total_Energy_ev	-2007.1077
PM7_Electronic_Energy_ev	-11460.70544
PM7_Dipole_Debye	4.55437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	203.81
PM7_COSMO_Volue_cubic_ang	224.48
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.958
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	2.8857857142857144
OPENEYE_Name	(1~{R},2~{S},5~{S})-2-(1-formylvinyl)-5-methyl-cyclopentanecarbaldehyde
SMILES	C=C(C=O)C1CCC(C1C=O)C
Canonical_SMILES	O=CC(=C)[C@H]1CC[C@@H]([C@H]1C=O)C
InChI	1/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3
InChI_3D	1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1
AuxInfo	1/0/N:10,1,6,5,2,3,9,4,8,7,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;d1s2;;s5;s3;s4s5s7;s6s7;s9;d2;d3;s1;s1;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;/rC:2.7192,.8239,0;2.0121,-.7572,0;-1.6745,2.8406,0;1.9092,.2375,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9071,.2411,0;2.925,-1.1655,0;-2.6522,2.6305,0;2.6678,1.3213,0;3.1757,.6198,0;1.6071,-1.0504,0;-1.521,3.3164,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.5621,1.3847,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;
Duplicates	ChEBI4685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4685.sdf