CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192140_s0 (105802)

Formula C₁₇H₂₈O₄

MW 296.41

InChIKey JEFCBLDNSLLAKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.7205

PSA 63.6

MR 81.7698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.76791

PM7_Total_Energy_ev -3648.62104

PM7_Electronic_Energy_ev -30414.95622

PM7_Dipole_Debye 4.61469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.007

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 302.3

PM7_COSMO_Volue_cubic_ang 387.19

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 10.007

PM7_Energy_Gap_ev 10.551

PM7_Global_Hardness_ev 5.2755

PM7_Global_Softness_ev 0.18955549237039143

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.318875

PM7_Electrophilicity_ev 2.121798147095062

OPENEYE_Name [(2~{R},4~{a}~{S},5~{S},6~{S},8~{a}~{R})-5-formyl-6-hydroxy-1,1,4~{a},6-tetramethyl-decalin-2-yl] acetate

SMILES C(=O)C1C2(CCC(C(C2CCC1(C)O)(C)C)OC(=O)C)C

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

InChI 1/C17H28O4/c1-11(19)21-14-7-8-16(4)12(15(14,2)3)6-9-17(5,20)13(16)10-18/h10,12-14,20H,6-9H2,1-5H3

InChI_3D 1S/C17H28O4/c1-11(19)21-14-7-8-16(4)12(15(14,2)3)6-9-17(5,20)13(16)10-18/h10,12-14,20H,6-9H2,1-5H3/t12-,13-,14+,16-,17-/m0/s1

AuxInfo 1/0/N:13,15,16,14,17,3,4,5,6,1,2,8,7,9,11,10,12,18,19,20,21/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s4;s5s7s8;s8s9;s6s7;s2;s10;s11;s11;s12;d1;d2;s12;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:1.4712,2.8487,0;-1.3247,-1.1159,0;2.6038,-.4989,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;-1.969,-.351,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.8097,3.7897,0;-1.665,-2.0562,0;5.1971,.7051,0;-.3402,-.9403,0;.9791,2.76,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;1.3044,.2505,0;-.4925,.0864,0;-2.3514,-.6731,0;-1.5865,-.0289,0;-2.2911,.0314,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;2.3744,-1.5191,0;2.3118,-2.2234,0;1.6075,-2.1608,0;-.6393,-1.5181,0;.1273,-2.1603,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;5.5183,1.0883,0;

Duplicates ChEBI192140_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192140_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192140_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192140_s0.sdf

Formula	C₁₇H₂₈O₄
MW	296.41
InChIKey	JEFCBLDNSLLAKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.7205
PSA	63.6
MR	81.7698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.76791
PM7_Total_Energy_ev	-3648.62104
PM7_Electronic_Energy_ev	-30414.95622
PM7_Dipole_Debye	4.61469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.007
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	302.3
PM7_COSMO_Volue_cubic_ang	387.19
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	10.007
PM7_Energy_Gap_ev	10.551
PM7_Global_Hardness_ev	5.2755
PM7_Global_Softness_ev	0.18955549237039143
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.318875
PM7_Electrophilicity_ev	2.121798147095062
OPENEYE_Name	[(2~{R},4~{a}~{S},5~{S},6~{S},8~{a}~{R})-5-formyl-6-hydroxy-1,1,4~{a},6-tetramethyl-decalin-2-yl] acetate
SMILES	C(=O)C1C2(CCC(C(C2CCC1(C)O)(C)C)OC(=O)C)C
Canonical_SMILES	O=C[C@@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C
InChI	1/C17H28O4/c1-11(19)21-14-7-8-16(4)12(15(14,2)3)6-9-17(5,20)13(16)10-18/h10,12-14,20H,6-9H2,1-5H3
InChI_3D	1S/C17H28O4/c1-11(19)21-14-7-8-16(4)12(15(14,2)3)6-9-17(5,20)13(16)10-18/h10,12-14,20H,6-9H2,1-5H3/t12-,13-,14+,16-,17-/m0/s1
AuxInfo	1/0/N:13,15,16,14,17,3,4,5,6,1,2,8,7,9,11,10,12,18,19,20,21/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s4;s5s7s8;s8s9;s6s7;s2;s10;s11;s11;s12;d1;d2;s12;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:1.4712,2.8487,0;-1.3247,-1.1159,0;2.6038,-.4989,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;-1.969,-.351,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.8097,3.7897,0;-1.665,-2.0562,0;5.1971,.7051,0;-.3402,-.9403,0;.9791,2.76,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;1.3044,.2505,0;-.4925,.0864,0;-2.3514,-.6731,0;-1.5865,-.0289,0;-2.2911,.0314,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;2.3744,-1.5191,0;2.3118,-2.2234,0;1.6075,-2.1608,0;-.6393,-1.5181,0;.1273,-2.1603,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;5.5183,1.0883,0;
Duplicates	ChEBI192140_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192140_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192140_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192140_s0.sdf