CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182638_s0 (97666)

Formula C₁₅H₂₄O₄

MW 268.35

InChIKey YMOQABSTCGJNMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.0422

PSA 77.76

MR 72.7204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.1627

PM7_Total_Energy_ev -3347.81287

PM7_Electronic_Energy_ev -26315.06285

PM7_Dipole_Debye 3.75148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 265.09

PM7_COSMO_Volue_cubic_ang 336.44

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.3251057150179397

OPENEYE_Name (4~{S},4~{a}~{S},7~{S},8~{a}~{R})-4,7-dihydroxy-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydronaphthalen-1-one

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

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

InChI 1/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3

InChI_3D 1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12+,14-,15-/m0/s1

AuxInfo 1/0/N:11,13,14,12,4,5,1,15,2,3,7,6,10,9,8,19,16,17,18/E:(2,3)/rA:43cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s3;s4;s2;s5s6s8;s6s7;s2;s9;s10;s10;s8;d3;s7;s8;s15;s1;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:0,-1.0057,0;;.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;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;-.2596,1.8462,0;.8676,-2.5035,0;5.1981,-.699,0;1.9954,1.8462,0;-.9038,2.611,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;1.3044,-.7552,0;3.6455,-1.4734,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;-.642,1.5241,0;.1228,2.1683,0;5.5196,-1.0819,0;1.8253,2.3164,0;-1.3961,2.5232,0;

Duplicates ChEBI182638_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182638_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182638_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182638_s0.sdf

Formula	C₁₅H₂₄O₄
MW	268.35
InChIKey	YMOQABSTCGJNMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.0422
PSA	77.76
MR	72.7204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.1627
PM7_Total_Energy_ev	-3347.81287
PM7_Electronic_Energy_ev	-26315.06285
PM7_Dipole_Debye	3.75148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	265.09
PM7_COSMO_Volue_cubic_ang	336.44
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.3251057150179397
OPENEYE_Name	(4~{S},4~{a}~{S},7~{S},8~{a}~{R})-4,7-dihydroxy-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydronaphthalen-1-one
SMILES	C1=C(C(C2(CCC(C(C2C1=O)(C)C)O)C)(CO)O)C
Canonical_SMILES	OC[C@]1(O)C(=CC(=O)[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
InChI	1/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3
InChI_3D	1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12+,14-,15-/m0/s1
AuxInfo	1/0/N:11,13,14,12,4,5,1,15,2,3,7,6,10,9,8,19,16,17,18/E:(2,3)/rA:43cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s3;s4;s2;s5s6s8;s6s7;s2;s9;s10;s10;s8;d3;s7;s8;s15;s1;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:0,-1.0057,0;;.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;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;-.2596,1.8462,0;.8676,-2.5035,0;5.1981,-.699,0;1.9954,1.8462,0;-.9038,2.611,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;1.3044,-.7552,0;3.6455,-1.4734,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;-.642,1.5241,0;.1228,2.1683,0;5.5196,-1.0819,0;1.8253,2.3164,0;-1.3961,2.5232,0;
Duplicates	ChEBI182638_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182638_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182638_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182638_s0.sdf