CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184940_s0 (99631)

Formula C₁₇H₂₈O₄

MW 296.41

InChIKey YNNDVHBDEXCUNO-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 5

Unbranched_Chain 1

Chiral_Centers 6

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 2.15

logP 2.5764

PSA 63.6

MR 82.2898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.27862

PM7_Total_Energy_ev -3648.67255

PM7_Electronic_Energy_ev -30017.27661

PM7_Dipole_Debye 1.36231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev 0.906

PM7_COSMO_Area_square_ang 318.22

PM7_COSMO_Volue_cubic_ang 389.42

PM7_Electron_Affinity_ev -0.906

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 10.717

PM7_Global_Hardness_ev 5.3585

PM7_Global_Softness_ev 0.1866193897545955

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.339625

PM7_Electrophilicity_ev 1.8498419567043016

OPENEYE_Name [(2~{S},3~{R},3~{a}~{R},4~{S},7~{R},7~{a}~{S})-3-acetyl-7-hydroxy-4-isopropyl-7-methyl-1,2,3,3~{a},4,5,6,7~{a}-octahydroinden-2-yl] acetate

SMILES C(=O)(C1C2C(CC1OC(=O)C)C(CCC2C(C)C)(C)O)C

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

InChI 1/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3

InChI_3D 1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13-,14-,15-,16+,17+/m0/s1

AuxInfo 1/0/N:15,16,12,13,14,3,4,5,17,1,2,9,7,10,6,8,11,18,19,20,21/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5;s6s7;s3s8;s5s6;s4s7;s1;s2;s11;;;s9s15s16;d1;d2;s11;s2s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:2.2871,1.2246,0;5.5373,.3585,0;;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;.868,-1.5037,0;2.875,2.0335,0;6.2804,1.0277,0;1.9906,-2.8462,0;.5053,2.4906,0;-.9037,2.6111,0;-.2595,1.8463,0;1.2926,1.3292,0;5.7453,-.6196,0;-.2561,-2.8449,0;4.5862,.6675,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;1.3035,-.7562,0;1.7898,.4971,0;1.1901,.8903,0;3.6574,-.8382,0;2.4705,2.3275,0;3.2795,1.7396,0;3.1689,2.438,0;6.615,.6562,0;5.9458,1.3993,0;6.6519,1.3623,0;1.6071,-3.1669,0;2.3742,-2.5254,0;2.3114,-3.2297,0;.1832,2.873,0;.8275,2.1082,0;.8877,2.8127,0;-.5214,2.9332,0;-1.2259,2.9935,0;-1.2861,2.289,0;-.6419,1.5242,0;-.0849,-3.3147,0;

Duplicates ChEBI184940_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184940_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184940_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184940_s0.sdf

Formula	C₁₇H₂₈O₄
MW	296.41
InChIKey	YNNDVHBDEXCUNO-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	5
Unbranched_Chain	1
Chiral_Centers	6
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	2.15
logP	2.5764
PSA	63.6
MR	82.2898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.27862
PM7_Total_Energy_ev	-3648.67255
PM7_Electronic_Energy_ev	-30017.27661
PM7_Dipole_Debye	1.36231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	0.906
PM7_COSMO_Area_square_ang	318.22
PM7_COSMO_Volue_cubic_ang	389.42
PM7_Electron_Affinity_ev	-0.906
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	10.717
PM7_Global_Hardness_ev	5.3585
PM7_Global_Softness_ev	0.1866193897545955
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.339625
PM7_Electrophilicity_ev	1.8498419567043016
OPENEYE_Name	[(2~{S},3~{R},3~{a}~{R},4~{S},7~{R},7~{a}~{S})-3-acetyl-7-hydroxy-4-isopropyl-7-methyl-1,2,3,3~{a},4,5,6,7~{a}-octahydroinden-2-yl] acetate
SMILES	C(=O)(C1C2C(CC1OC(=O)C)C(CCC2C(C)C)(C)O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]1C(=O)C)[C@@H](CC[C@@]2(C)O)C(C)C
InChI	1/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3
InChI_3D	1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13-,14-,15-,16+,17+/m0/s1
AuxInfo	1/0/N:15,16,12,13,14,3,4,5,17,1,2,9,7,10,6,8,11,18,19,20,21/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5;s6s7;s3s8;s5s6;s4s7;s1;s2;s11;;;s9s15s16;d1;d2;s11;s2s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:2.2871,1.2246,0;5.5373,.3585,0;;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;.868,-1.5037,0;2.875,2.0335,0;6.2804,1.0277,0;1.9906,-2.8462,0;.5053,2.4906,0;-.9037,2.6111,0;-.2595,1.8463,0;1.2926,1.3292,0;5.7453,-.6196,0;-.2561,-2.8449,0;4.5862,.6675,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;1.3035,-.7562,0;1.7898,.4971,0;1.1901,.8903,0;3.6574,-.8382,0;2.4705,2.3275,0;3.2795,1.7396,0;3.1689,2.438,0;6.615,.6562,0;5.9458,1.3993,0;6.6519,1.3623,0;1.6071,-3.1669,0;2.3742,-2.5254,0;2.3114,-3.2297,0;.1832,2.873,0;.8275,2.1082,0;.8877,2.8127,0;-.5214,2.9332,0;-1.2259,2.9935,0;-1.2861,2.289,0;-.6419,1.5242,0;-.0849,-3.3147,0;
Duplicates	ChEBI184940_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184940_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184940_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184940_s0.sdf