CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34851 (11294)

Formula C₁₉H₂₂O₂

MW 282.38

InChIKey FEFAIBOZOKSLJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 4.28

logP 4.1053

PSA 34.14

MR 86.1635

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.66988

PM7_Total_Energy_ev -3221.46128

PM7_Electronic_Energy_ev -24770.58442

PM7_Dipole_Debye 5.0146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 310.1

PM7_COSMO_Volue_cubic_ang 359.94

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.5925165223481472

OPENEYE_Name 2-isopropyl-8,8-dimethyl-6,7-dihydro-5~{H}-phenanthrene-3,4-dione

SMILES c1cc2c(c3c1C=C(C(=O)C3=O)C(C)C)CCCC2(C)C

Canonical_SMILES CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C

InChI 1/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3

InChI_3D 1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3

AuxInfo 1/0/N:17,18,15,16,12,11,1,2,13,7,19,3,6,9,5,4,10,8,14,21,20/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;d7;s8s9;s6;s11;s12;s5s13;s14;s14;;;s9s17s18;d8;d10;s1;s2;s7;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.5098,.866,0;1.5058,-.8814,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.5383,.8534,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;2.0022,-1.7495,0;-.0076,-1.7364,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;

Duplicates ChEBI34851

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34851.sdf

Formula	C₁₉H₂₂O₂
MW	282.38
InChIKey	FEFAIBOZOKSLJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	4.28
logP	4.1053
PSA	34.14
MR	86.1635
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.66988
PM7_Total_Energy_ev	-3221.46128
PM7_Electronic_Energy_ev	-24770.58442
PM7_Dipole_Debye	5.0146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	310.1
PM7_COSMO_Volue_cubic_ang	359.94
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.5925165223481472
OPENEYE_Name	2-isopropyl-8,8-dimethyl-6,7-dihydro-5~{H}-phenanthrene-3,4-dione
SMILES	c1cc2c(c3c1C=C(C(=O)C3=O)C(C)C)CCCC2(C)C
Canonical_SMILES	CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C
InChI	1/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
InChI_3D	1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
AuxInfo	1/0/N:17,18,15,16,12,11,1,2,13,7,19,3,6,9,5,4,10,8,14,21,20/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;d7;s8s9;s6;s11;s12;s5s13;s14;s14;;;s9s17s18;d8;d10;s1;s2;s7;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.5098,.866,0;1.5058,-.8814,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.5383,.8534,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;2.0022,-1.7495,0;-.0076,-1.7364,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;
Duplicates	ChEBI34851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34851.sdf