CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38148 (12265)

Formula C₂₃H₃₂O₅

MW 388.5

InChIKey JNTNUSUPTSNMNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.7833

PSA 83.83

MR 104.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.80658

PM7_Total_Energy_ev -4733.99718

PM7_Electronic_Energy_ev -44207.09412

PM7_Dipole_Debye 8.44109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.919

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 357.31

PM7_COSMO_Volue_cubic_ang 470.5

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.919

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.6070753870603918

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C=O)C)O

Canonical_SMILES O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O

InChI 1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3

InChI_3D 1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1

AuxInfo 1/0/N:23,7,8,10,9,6,12,11,13,1,14,5,4,2,16,19,15,17,18,3,21,20,22,25,27,24,28,26/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s10;s9;s6;;s2s6;s7s14;s9;s8s17;s10s14;s4s11s16s17;s12s15;s13s18s21;s21;d3;d4;s3s5;s19;s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s27;s28;/rC:;1.0015,0,0;-.3065,.9518,0;4.0129,-3.5126,0;1.3133,.9518,0;.6793,-1.2564,0;3.9394,-4.5177,0;3.1071,-3.9543,0;4.1663,-1.5077,0;6.6458,-3.2069,0;5.8172,-2.6371,0;3.3278,-.941,0;.607,-2.2639,0;5.6707,-4.6429,0;1.5883,-.8097,0;4.8401,-4.0832,0;4.0884,-2.512,0;3.1793,-2.9521,0;6.5725,-4.2098,0;4.9146,-3.0804,0;2.4186,-1.3812,0;2.3463,-2.3886,0;1.5173,-1.8145,0;-1.2577,1.2604,0;3.1877,-2.9478,0;.5008,1.5426,0;7.0464,-5.8944,0;1.774,-4.0424,0;-.2944,-.4041,0;3.9746,-4.0112,0;1.5638,1.3845,0;1.7697,.7476,0;.5408,-.7759,0;.182,-1.3085,0;3.5912,-4.8765,0;4.2319,-4.9232,0;2.6222,-3.8325,0;2.903,-4.4108,0;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;5.3228,-5.002,0;5.963,-5.0486,0;1.9375,-.4519,0;5.2899,-3.8649,0;3.6754,-2.2302,0;3.2152,-2.4534,0;7.07,-4.1595,0;1.3007,-1.3639,0;1.0667,-2.0312,0;1.734,-2.2652,0;7.5309,-6.0178,0;1.283,-4.137,0;

Duplicates ChEBI38148

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38148.sdf

Formula	C₂₃H₃₂O₅
MW	388.5
InChIKey	JNTNUSUPTSNMNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.7833
PSA	83.83
MR	104.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.80658
PM7_Total_Energy_ev	-4733.99718
PM7_Electronic_Energy_ev	-44207.09412
PM7_Dipole_Debye	8.44109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.919
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	357.31
PM7_COSMO_Volue_cubic_ang	470.5
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.919
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.6070753870603918
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C=O)C)O
Canonical_SMILES	O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O
InChI	1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3
InChI_3D	1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
AuxInfo	1/0/N:23,7,8,10,9,6,12,11,13,1,14,5,4,2,16,19,15,17,18,3,21,20,22,25,27,24,28,26/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s10;s9;s6;;s2s6;s7s14;s9;s8s17;s10s14;s4s11s16s17;s12s15;s13s18s21;s21;d3;d4;s3s5;s19;s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s27;s28;/rC:;1.0015,0,0;-.3065,.9518,0;4.0129,-3.5126,0;1.3133,.9518,0;.6793,-1.2564,0;3.9394,-4.5177,0;3.1071,-3.9543,0;4.1663,-1.5077,0;6.6458,-3.2069,0;5.8172,-2.6371,0;3.3278,-.941,0;.607,-2.2639,0;5.6707,-4.6429,0;1.5883,-.8097,0;4.8401,-4.0832,0;4.0884,-2.512,0;3.1793,-2.9521,0;6.5725,-4.2098,0;4.9146,-3.0804,0;2.4186,-1.3812,0;2.3463,-2.3886,0;1.5173,-1.8145,0;-1.2577,1.2604,0;3.1877,-2.9478,0;.5008,1.5426,0;7.0464,-5.8944,0;1.774,-4.0424,0;-.2944,-.4041,0;3.9746,-4.0112,0;1.5638,1.3845,0;1.7697,.7476,0;.5408,-.7759,0;.182,-1.3085,0;3.5912,-4.8765,0;4.2319,-4.9232,0;2.6222,-3.8325,0;2.903,-4.4108,0;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;5.3228,-5.002,0;5.963,-5.0486,0;1.9375,-.4519,0;5.2899,-3.8649,0;3.6754,-2.2302,0;3.2152,-2.4534,0;7.07,-4.1595,0;1.3007,-1.3639,0;1.0667,-2.0312,0;1.734,-2.2652,0;7.5309,-6.0178,0;1.283,-4.137,0;
Duplicates	ChEBI38148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38148.sdf