CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186802 (101287)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey GFMRAAZMCOCUCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.3216

PSA 57.53

MR 91.5796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.68362

PM7_Total_Energy_ev -3775.85791

PM7_Electronic_Energy_ev -34317.0529

PM7_Dipole_Debye 3.51074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev 0.92

PM7_COSMO_Area_square_ang 315.97

PM7_COSMO_Volue_cubic_ang 412

PM7_Electron_Affinity_ev -0.92

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 1.80548487998488

OPENEYE_Name (1~{S},4~{S},9~{S},10~{R},12~{S},13~{R})-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecan-6-one

SMILES C1(=O)CCC2(C(C1(C)C)CCC34C2CC(CC3)C(C4)(CO)O)C

Canonical_SMILES OC[C@@]1(O)C[C@@]23CC[C@H]1C[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C

InChI 1/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3

InChI_3D 1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20-/m0/s1

AuxInfo 1/0/N:17,18,19,4,5,2,3,6,7,8,9,20,10,11,12,1,13,15,14,16,23,21,22/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;;;s4s8;s5;s8;s1s11;s6s7s9s12;s3s11s12;s9s10;s13;s13;s15;s16;d1;s16;s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:;-.0095,1.4075,0;1.206,2.1158,0;5.6291,3.4975,0;3.6538,-.6753,0;5.6009,2.0943,0;4.8673,.0357,0;3.6378,3.5329,0;6.0538,2.1297,0;4.8488,4.2416,0;2.4325,.0163,0;3.6274,2.1268,0;1.2249,-.6996,0;4.8488,1.4353,0;2.4231,1.4239,0;6.0597,3.5329,0;1.8747,-1.4597,0;.1094,-2.048,0;3.292,.9288,0;6.667,5.1741,0;-.8632,-.5049,0;7.7816,3.2208,0;7.0141,6.112,0;-.5014,1.3178,0;-.1828,1.8765,0;.8827,2.4972,0;1.5252,2.5007,0;5.8751,3.9328,0;6.1113,3.3654,0;3.9779,-1.056,0;3.3354,-1.0608,0;6.0881,2.2066,0;5.8287,1.6492,0;5.3587,.1279,0;5.0424,-.4326,0;3.1451,3.4475,0;3.4661,4.0025,0;6.5465,2.215,0;6.2239,1.6595,0;4.8488,4.7416,0;1.9972,.2623,0;3.1947,2.3774,0;2.2548,-1.1348,0;1.4947,-1.7846,0;2.1997,-1.8397,0;.4946,-2.3667,0;-.2759,-1.7292,0;-.2094,-2.4332,0;3.5395,1.3633,0;3.7264,.6813,0;3.0444,.4944,0;6.1981,5.3477,0;7.1359,5.0006,0;7.9504,2.7501,0;6.6947,6.4967,0;

Duplicates ChEBI186802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186802.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	GFMRAAZMCOCUCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.3216
PSA	57.53
MR	91.5796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.68362
PM7_Total_Energy_ev	-3775.85791
PM7_Electronic_Energy_ev	-34317.0529
PM7_Dipole_Debye	3.51074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	0.92
PM7_COSMO_Area_square_ang	315.97
PM7_COSMO_Volue_cubic_ang	412
PM7_Electron_Affinity_ev	-0.92
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	1.80548487998488
OPENEYE_Name	(1~{S},4~{S},9~{S},10~{R},12~{S},13~{R})-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecan-6-one
SMILES	C1(=O)CCC2(C(C1(C)C)CCC34C2CC(CC3)C(C4)(CO)O)C
Canonical_SMILES	OC[C@@]1(O)C[C@@]23CC[C@H]1C[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C
InChI	1/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3
InChI_3D	1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20-/m0/s1
AuxInfo	1/0/N:17,18,19,4,5,2,3,6,7,8,9,20,10,11,12,1,13,15,14,16,23,21,22/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;;;s4s8;s5;s8;s1s11;s6s7s9s12;s3s11s12;s9s10;s13;s13;s15;s16;d1;s16;s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:;-.0095,1.4075,0;1.206,2.1158,0;5.6291,3.4975,0;3.6538,-.6753,0;5.6009,2.0943,0;4.8673,.0357,0;3.6378,3.5329,0;6.0538,2.1297,0;4.8488,4.2416,0;2.4325,.0163,0;3.6274,2.1268,0;1.2249,-.6996,0;4.8488,1.4353,0;2.4231,1.4239,0;6.0597,3.5329,0;1.8747,-1.4597,0;.1094,-2.048,0;3.292,.9288,0;6.667,5.1741,0;-.8632,-.5049,0;7.7816,3.2208,0;7.0141,6.112,0;-.5014,1.3178,0;-.1828,1.8765,0;.8827,2.4972,0;1.5252,2.5007,0;5.8751,3.9328,0;6.1113,3.3654,0;3.9779,-1.056,0;3.3354,-1.0608,0;6.0881,2.2066,0;5.8287,1.6492,0;5.3587,.1279,0;5.0424,-.4326,0;3.1451,3.4475,0;3.4661,4.0025,0;6.5465,2.215,0;6.2239,1.6595,0;4.8488,4.7416,0;1.9972,.2623,0;3.1947,2.3774,0;2.2548,-1.1348,0;1.4947,-1.7846,0;2.1997,-1.8397,0;.4946,-2.3667,0;-.2759,-1.7292,0;-.2094,-2.4332,0;3.5395,1.3633,0;3.7264,.6813,0;3.0444,.4944,0;6.1981,5.3477,0;7.1359,5.0006,0;7.9504,2.7501,0;6.6947,6.4967,0;
Duplicates	ChEBI186802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186802.sdf