CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25 (57)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey HMCYXRFNNOPPPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

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 1.57

logP 1.6826

PSA 34.14

MR 48.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.33331

PM7_Total_Energy_ev -2034.91898

PM7_Electronic_Energy_ev -11939.21152

PM7_Dipole_Debye 5.88151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 208.65

PM7_COSMO_Volue_cubic_ang 230.01

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 10.514

PM7_Global_Hardness_ev 5.257

PM7_Global_Softness_ev 0.19022256039566293

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.31425

PM7_Electrophilicity_ev 2.152277820049458

OPENEYE_Name (1~{R},2~{S},5~{R})-2-methyl-5-[(1~{R})-1-methyl-2-oxo-ethyl]cyclopentanecarbaldehyde

SMILES C(=O)C1C(CCC1C(C=O)C)C

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

InChI 1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1

AuxInfo 1/0/N:8,9,3,4,2,1,6,10,7,5,12,11/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s4s5;s6;;s2s7s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.6745,2.8406,0;-2.6279,1.4595,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;1.1882,2.4666,0;-3.1355,.1396,0;-2.2217,.5457,0;-1.3675,3.7923,0;-3.6223,1.5647,0;-2.1633,2.7356,0;-2.3337,1.8639,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;.7555,2.717,0;1.621,2.2161,0;1.4387,2.8993,0;-3.3386,.5965,0;-2.9324,-.3173,0;-3.5924,-.0635,0;-2.0186,.0888,0;

Duplicates ChEBI25;ChEBI5964_s0;ChEBI182940

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI25.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI25.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI25.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	HMCYXRFNNOPPPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
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	1.57
logP	1.6826
PSA	34.14
MR	48.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.33331
PM7_Total_Energy_ev	-2034.91898
PM7_Electronic_Energy_ev	-11939.21152
PM7_Dipole_Debye	5.88151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	208.65
PM7_COSMO_Volue_cubic_ang	230.01
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	10.514
PM7_Global_Hardness_ev	5.257
PM7_Global_Softness_ev	0.19022256039566293
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.31425
PM7_Electrophilicity_ev	2.152277820049458
OPENEYE_Name	(1~{R},2~{S},5~{R})-2-methyl-5-[(1~{R})-1-methyl-2-oxo-ethyl]cyclopentanecarbaldehyde
SMILES	C(=O)C1C(CCC1C(C=O)C)C
Canonical_SMILES	O=C[C@@H]([C@H]1CC[C@@H]([C@H]1C=O)C)C
InChI	1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1
AuxInfo	1/0/N:8,9,3,4,2,1,6,10,7,5,12,11/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s4s5;s6;;s2s7s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.6745,2.8406,0;-2.6279,1.4595,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;1.1882,2.4666,0;-3.1355,.1396,0;-2.2217,.5457,0;-1.3675,3.7923,0;-3.6223,1.5647,0;-2.1633,2.7356,0;-2.3337,1.8639,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;.7555,2.717,0;1.621,2.2161,0;1.4387,2.8993,0;-3.3386,.5965,0;-2.9324,-.3173,0;-3.5924,-.0635,0;-2.0186,.0888,0;
Duplicates	ChEBI25;ChEBI5964_s0;ChEBI182940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI25.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI25.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI25.sdf