CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183342_s0 (98157)

Formula C₂₃H₃₂O₄

MW 372.5

InChIKey ZICGJBPBLVXOBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.5244

PSA 66.76

MR 104.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.89377

PM7_Total_Energy_ev -4438.72728

PM7_Electronic_Energy_ev -40469.08304

PM7_Dipole_Debye 6.02342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 363.11

PM7_COSMO_Volue_cubic_ang 464.22

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.6711006077707835

OPENEYE_Name 3-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{R},17~{R})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)C1)C

InChI 1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3

InChI_3D 1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23+/m0/s1

AuxInfo 1/0/N:22,23,2,6,11,10,9,12,13,14,1,7,8,3,4,18,15,17,16,5,19,20,21,26,24,27,25/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3;;;;s11;s10;s9;s3s9;s6;s10s16;s7s11;s4s12s17;s13s15;s14s16s20;s19;s20;d5;s5s8;s18;s21;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;/rC:;3.9394,-4.5177,0;1.0015,0,0;4.8401,-4.0832,0;-.3065,.9518,0;3.1071,-3.9543,0;5.6707,-4.6429,0;1.3133,.9518,0;.6793,-1.2564,0;4.1663,-1.5077,0;6.6458,-3.2069,0;5.8172,-2.6371,0;3.3278,-.941,0;.607,-2.2639,0;1.5883,-.8097,0;3.1793,-2.9521,0;4.0884,-2.512,0;6.5725,-4.2098,0;4.9146,-3.0804,0;2.4186,-1.3812,0;2.3463,-2.3886,0;5.7432,-3.6403,0;1.5173,-1.8145,0;-1.2577,1.2604,0;.5008,1.5426,0;7.0464,-5.8944,0;1.774,-4.0424,0;-.2944,-.4041,0;3.9031,-5.0163,0;2.6222,-3.8325,0;2.903,-4.4108,0;5.3228,-5.002,0;5.963,-5.0486,0;1.5638,1.3845,0;1.7697,.7476,0;.5408,-.7759,0;.182,-1.3085,0;4.6508,-1.6313,0;4.3711,-1.0516,0;7.1303,-3.3303,0;6.8524,-2.7515,0;6.1664,-2.2792,0;5.5238,-2.2322,0;3.6757,-.5819,0;3.0348,-.5358,0;.1082,-2.2281,0;.5712,-2.7626,0;1.9375,-.4519,0;3.2152,-2.4534,0;4.0505,-3.0106,0;7.07,-4.1595,0;5.4633,-4.0546,0;6.0231,-3.226,0;6.1575,-3.9202,0;1.734,-2.2652,0;1.3007,-1.3639,0;1.0667,-2.0312,0;7.5309,-6.0178,0;1.283,-4.137,0;

Duplicates ChEBI183342_s0;ChEBI190599_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183342_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183342_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183342_s0.sdf

Formula	C₂₃H₃₂O₄
MW	372.5
InChIKey	ZICGJBPBLVXOBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.5244
PSA	66.76
MR	104.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.89377
PM7_Total_Energy_ev	-4438.72728
PM7_Electronic_Energy_ev	-40469.08304
PM7_Dipole_Debye	6.02342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	363.11
PM7_COSMO_Volue_cubic_ang	464.22
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.6711006077707835
OPENEYE_Name	3-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{R},17~{R})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)C1)C
InChI	1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3
InChI_3D	1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23+/m0/s1
AuxInfo	1/0/N:22,23,2,6,11,10,9,12,13,14,1,7,8,3,4,18,15,17,16,5,19,20,21,26,24,27,25/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3;;;;s11;s10;s9;s3s9;s6;s10s16;s7s11;s4s12s17;s13s15;s14s16s20;s19;s20;d5;s5s8;s18;s21;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;/rC:;3.9394,-4.5177,0;1.0015,0,0;4.8401,-4.0832,0;-.3065,.9518,0;3.1071,-3.9543,0;5.6707,-4.6429,0;1.3133,.9518,0;.6793,-1.2564,0;4.1663,-1.5077,0;6.6458,-3.2069,0;5.8172,-2.6371,0;3.3278,-.941,0;.607,-2.2639,0;1.5883,-.8097,0;3.1793,-2.9521,0;4.0884,-2.512,0;6.5725,-4.2098,0;4.9146,-3.0804,0;2.4186,-1.3812,0;2.3463,-2.3886,0;5.7432,-3.6403,0;1.5173,-1.8145,0;-1.2577,1.2604,0;.5008,1.5426,0;7.0464,-5.8944,0;1.774,-4.0424,0;-.2944,-.4041,0;3.9031,-5.0163,0;2.6222,-3.8325,0;2.903,-4.4108,0;5.3228,-5.002,0;5.963,-5.0486,0;1.5638,1.3845,0;1.7697,.7476,0;.5408,-.7759,0;.182,-1.3085,0;4.6508,-1.6313,0;4.3711,-1.0516,0;7.1303,-3.3303,0;6.8524,-2.7515,0;6.1664,-2.2792,0;5.5238,-2.2322,0;3.6757,-.5819,0;3.0348,-.5358,0;.1082,-2.2281,0;.5712,-2.7626,0;1.9375,-.4519,0;3.2152,-2.4534,0;4.0505,-3.0106,0;7.07,-4.1595,0;5.4633,-4.0546,0;6.0231,-3.226,0;6.1575,-3.9202,0;1.734,-2.2652,0;1.3007,-1.3639,0;1.0667,-2.0312,0;7.5309,-6.0178,0;1.283,-4.137,0;
Duplicates	ChEBI183342_s0;ChEBI190599_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183342_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183342_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183342_s0.sdf