CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3355 (1198)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey LDAIOVKPAKFZHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.054

PSA 54.37

MR 70.3828

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.46823

PM7_Total_Energy_ev -2997.42963

PM7_Electronic_Energy_ev -21914.72475

PM7_Dipole_Debye 5.10348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 260.28

PM7_COSMO_Volue_cubic_ang 315.92

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 2.9605162049561735

OPENEYE_Name (1~{S},4~{a}~{S},6~{S},8~{a}~{S})-1-hydroxy-6,8~{a}-dimethyl-5-methylene-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1,2-dicarbaldehyde

SMILES C1=C(C(C2(CCC(C(=C)C2C1)C)C)(C=O)O)C=O

Canonical_SMILES O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CC[C@@H](C2=C)C

InChI 1/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3/t10-,13-,14-,15+/m0/s1

AuxInfo 1/0/N:14,4,15,1,7,8,9,5,6,11,3,2,10,13,12,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;;s1;;s8;s3s7;s3s8;s2s6;s9s10s12;s11;s13;d5;d6;s12;s1;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s18;/rC:0,-1.0057,0;;2.6038,-1.5046,0;2.6036,-3.2546,0;-1.5181,.8706,0;.2236,1.2726,0;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4748,-1.0035,0;.8679,.5078,0;1.7358,0,0;4.0724,-2.6483,0;2.6037,-.4968,0;-1.521,1.8706,0;.5638,2.213,0;1.9954,1.8462,0;-.4327,-1.2563,0;2.1706,-3.5045,0;3.0366,-3.5047,0;-1.9504,.6194,0;-.2686,1.1848,0;1.1888,-1.887,0;.5468,-1.8868,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;1.3044,-.7552,0;3.9672,-.9165,0;4.5423,-2.4776,0;4.2431,-3.1183,0;3.6024,-2.819,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;1.8253,2.3164,0;

Duplicates ChEBI3355

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3355.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	LDAIOVKPAKFZHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.054
PSA	54.37
MR	70.3828
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.46823
PM7_Total_Energy_ev	-2997.42963
PM7_Electronic_Energy_ev	-21914.72475
PM7_Dipole_Debye	5.10348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	260.28
PM7_COSMO_Volue_cubic_ang	315.92
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	2.9605162049561735
OPENEYE_Name	(1~{S},4~{a}~{S},6~{S},8~{a}~{S})-1-hydroxy-6,8~{a}-dimethyl-5-methylene-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1,2-dicarbaldehyde
SMILES	C1=C(C(C2(CCC(C(=C)C2C1)C)C)(C=O)O)C=O
Canonical_SMILES	O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CC[C@@H](C2=C)C
InChI	1/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3/t10-,13-,14-,15+/m0/s1
AuxInfo	1/0/N:14,4,15,1,7,8,9,5,6,11,3,2,10,13,12,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;;s1;;s8;s3s7;s3s8;s2s6;s9s10s12;s11;s13;d5;d6;s12;s1;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s18;/rC:0,-1.0057,0;;2.6038,-1.5046,0;2.6036,-3.2546,0;-1.5181,.8706,0;.2236,1.2726,0;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4748,-1.0035,0;.8679,.5078,0;1.7358,0,0;4.0724,-2.6483,0;2.6037,-.4968,0;-1.521,1.8706,0;.5638,2.213,0;1.9954,1.8462,0;-.4327,-1.2563,0;2.1706,-3.5045,0;3.0366,-3.5047,0;-1.9504,.6194,0;-.2686,1.1848,0;1.1888,-1.887,0;.5468,-1.8868,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;1.3044,-.7552,0;3.9672,-.9165,0;4.5423,-2.4776,0;4.2431,-3.1183,0;3.6024,-2.819,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;1.8253,2.3164,0;
Duplicates	ChEBI3355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3355.sdf