CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181754_s0 (97180)

Formula C₁₆H₂₄O₇

MW 328.36

InChIKey IBNYGHYDOSWFHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 0

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP -0.8339

PSA 124.29

MR 80.2342

ABS 0

PM7_Heat_of_Formation_kcal_per_mol -297.80771

PM7_Total_Energy_ev -4356.4297

PM7_Electronic_Energy_ev -34789.53426

PM7_Dipole_Debye 4.61796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 311.55

PM7_COSMO_Volue_cubic_ang 386.74

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 10.289

PM7_Global_Hardness_ev 5.1445

PM7_Global_Softness_ev 0.1943823500826125

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.286125

PM7_Electrophilicity_ev 2.4176456652735934

OPENEYE_Name methyl 2-[(1~{S},2~{S},3~{R},4~{a}~{R},8~{R},8~{a}~{S})-1,3,8-trihydroxy-8-(hydroxymethyl)-4~{a}-methyl-5-oxo-decalin-2-yl]prop-2-enoate

SMILES C1(=O)CCC(C2C1(CC(C(C2O)C(=C)C(=O)OC)O)C)(CO)O

Canonical_SMILES COC(=O)C(=C)[C@H]1[C@H](O)C[C@@]2([C@@H]([C@H]1O)[C@@](O)(CO)CCC2=O)C

InChI 1/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3

InChI_3D 1S/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3/t9-,11+,12+,13-,15+,16+/m1/s1

AuxInfo 1/0/N:2,14,15,5,6,7,16,3,10,1,8,11,9,4,12,13,22,19,17,20,18,21,23/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;s1;s5;;s3;;s7s8;s8s9;s1s7s9;s6s9;s12;;s13;d1;d4;s10;s11;s13;s16;s4s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:.8679,-1.5035,0;3.4294,2.4127,0;4.0722,1.6466,0;5.057,1.8202,0;0,-1.0057,0;;2.6038,-1.5046,0;3.4735,.0022,0;1.7358,0,0;3.4748,-1.0035,0;2.6012,.5067,0;1.7371,-1.0057,0;.8679,.5078,0;.8716,-.5048,0;6.3839,2.9334,0;-.2596,1.8462,0;.8676,-2.5035,0;5.6997,1.0541,0;5.1981,-.699,0;1.9555,1.2703,0;1.5122,1.2726,0;-.9038,2.611,0;5.3991,2.7599,0;2.937,2.3259,0;3.6005,2.8825,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.966,-.0843,0;2.1697,-.2484,0;3.6455,-1.4734,0;2.922,.8902,0;.6211,-.9375,0;1.1221,-.072,0;.4389,-.2543,0;6.2971,3.4259,0;6.4707,2.441,0;6.8763,3.0202,0;-.642,1.5241,0;.1228,2.1683,0;5.5196,-1.0819,0;2.1247,1.7408,0;1.3421,1.7428,0;-1.3961,2.5232,0;

Duplicates ChEBI181754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181754_s0.sdf

Formula	C₁₆H₂₄O₇
MW	328.36
InChIKey	IBNYGHYDOSWFHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	0
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	-0.8339
PSA	124.29
MR	80.2342
ABS	0
PM7_Heat_of_Formation_kcal_per_mol	-297.80771
PM7_Total_Energy_ev	-4356.4297
PM7_Electronic_Energy_ev	-34789.53426
PM7_Dipole_Debye	4.61796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	311.55
PM7_COSMO_Volue_cubic_ang	386.74
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	10.289
PM7_Global_Hardness_ev	5.1445
PM7_Global_Softness_ev	0.1943823500826125
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.286125
PM7_Electrophilicity_ev	2.4176456652735934
OPENEYE_Name	methyl 2-[(1~{S},2~{S},3~{R},4~{a}~{R},8~{R},8~{a}~{S})-1,3,8-trihydroxy-8-(hydroxymethyl)-4~{a}-methyl-5-oxo-decalin-2-yl]prop-2-enoate
SMILES	C1(=O)CCC(C2C1(CC(C(C2O)C(=C)C(=O)OC)O)C)(CO)O
Canonical_SMILES	COC(=O)C(=C)[C@H]1[C@H](O)C[C@@]2([C@@H]([C@H]1O)[C@@](O)(CO)CCC2=O)C
InChI	1/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3
InChI_3D	1S/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3/t9-,11+,12+,13-,15+,16+/m1/s1
AuxInfo	1/0/N:2,14,15,5,6,7,16,3,10,1,8,11,9,4,12,13,22,19,17,20,18,21,23/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;s1;s5;;s3;;s7s8;s8s9;s1s7s9;s6s9;s12;;s13;d1;d4;s10;s11;s13;s16;s4s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:.8679,-1.5035,0;3.4294,2.4127,0;4.0722,1.6466,0;5.057,1.8202,0;0,-1.0057,0;;2.6038,-1.5046,0;3.4735,.0022,0;1.7358,0,0;3.4748,-1.0035,0;2.6012,.5067,0;1.7371,-1.0057,0;.8679,.5078,0;.8716,-.5048,0;6.3839,2.9334,0;-.2596,1.8462,0;.8676,-2.5035,0;5.6997,1.0541,0;5.1981,-.699,0;1.9555,1.2703,0;1.5122,1.2726,0;-.9038,2.611,0;5.3991,2.7599,0;2.937,2.3259,0;3.6005,2.8825,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.966,-.0843,0;2.1697,-.2484,0;3.6455,-1.4734,0;2.922,.8902,0;.6211,-.9375,0;1.1221,-.072,0;.4389,-.2543,0;6.2971,3.4259,0;6.4707,2.441,0;6.8763,3.0202,0;-.642,1.5241,0;.1228,2.1683,0;5.5196,-1.0819,0;2.1247,1.7408,0;1.3421,1.7428,0;-1.3961,2.5232,0;
Duplicates	ChEBI181754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181754_s0.sdf