CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38178 (12274)

Formula C₂₃H₃₂O₆

MW 404.5

InChIKey ODJLBQGVINUMMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.8982

PSA 104.06

MR 106.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.52965

PM7_Total_Energy_ev -5029.43106

PM7_Electronic_Energy_ev -47100.32886

PM7_Dipole_Debye 8.67627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.907

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 367.45

PM7_COSMO_Volue_cubic_ang 482.87

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 9.907

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 2.6483386938564792

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

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)O)C=O)O)C)O

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

InChI 1/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3

InChI_3D 1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:23,9,7,8,6,11,10,13,12,1,14,5,4,2,18,15,16,17,3,20,19,21,22,25,27,24,28,29,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;s2s6;s7;s8s16;s9s14;s4s10s16;s11s15;s13s14s19;s12s17s20;s20;d3;d4;s3s5;s18;s21;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;s23;s23;s23;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;6.1833,-4.2476,0;1.3133,.9518,0;1.1194,-1.8637,0;4.6064,-2.115,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;3.7679,-1.5483,0;1.0471,-2.8712,0;4.3795,-5.125,0;6.1108,-5.2502,0;2.0284,-1.417,0;4.5285,-3.1193,0;3.6194,-3.5594,0;7.0127,-4.8171,0;5.3547,-3.6877,0;2.8587,-1.9885,0;5.2802,-4.6905,0;2.7864,-2.9959,0;1.9574,-2.4218,0;-1.2577,1.2604,0;6.1127,-5.2451,0;.5008,1.5426,0;7.4865,-6.5017,0;4.4536,-4.1277,0;2.2141,-4.6497,0;-.2944,-.4041,0;6.6329,-4.0287,0;1.5638,1.3845,0;1.7697,.7476,0;.9809,-1.3832,0;.6221,-1.9158,0;5.0909,-2.2385,0;4.8112,-1.6589,0;3.0623,-4.4398,0;3.3431,-5.018,0;7.5704,-3.9376,0;7.2925,-3.3588,0;6.6065,-2.8865,0;5.9639,-2.8395,0;4.1158,-1.1892,0;3.4749,-1.1431,0;.5483,-2.8354,0;1.0113,-3.3699,0;4.0313,-5.4838,0;4.672,-5.5305,0;5.7629,-5.6093,0;6.4031,-5.6559,0;2.3777,-1.0592,0;4.1155,-2.8375,0;3.6553,-3.0607,0;7.5101,-4.7668,0;1.7408,-1.9712,0;2.1741,-2.8725,0;1.5068,-2.6385,0;7.971,-6.6251,0;4.4906,-3.6291,0;1.7231,-4.7443,0;

Duplicates ChEBI38178;ChEBI95181_s0;ChEBI131147_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38178.sdf

Formula	C₂₃H₃₂O₆
MW	404.5
InChIKey	ODJLBQGVINUMMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.8982
PSA	104.06
MR	106.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.52965
PM7_Total_Energy_ev	-5029.43106
PM7_Electronic_Energy_ev	-47100.32886
PM7_Dipole_Debye	8.67627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.907
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	367.45
PM7_COSMO_Volue_cubic_ang	482.87
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	9.907
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	2.6483386938564792
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)O)C=O)O)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
InChI	1/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3
InChI_3D	1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:23,9,7,8,6,11,10,13,12,1,14,5,4,2,18,15,16,17,3,20,19,21,22,25,27,24,28,29,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;s2s6;s7;s8s16;s9s14;s4s10s16;s11s15;s13s14s19;s12s17s20;s20;d3;d4;s3s5;s18;s21;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;s23;s23;s23;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;6.1833,-4.2476,0;1.3133,.9518,0;1.1194,-1.8637,0;4.6064,-2.115,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;3.7679,-1.5483,0;1.0471,-2.8712,0;4.3795,-5.125,0;6.1108,-5.2502,0;2.0284,-1.417,0;4.5285,-3.1193,0;3.6194,-3.5594,0;7.0127,-4.8171,0;5.3547,-3.6877,0;2.8587,-1.9885,0;5.2802,-4.6905,0;2.7864,-2.9959,0;1.9574,-2.4218,0;-1.2577,1.2604,0;6.1127,-5.2451,0;.5008,1.5426,0;7.4865,-6.5017,0;4.4536,-4.1277,0;2.2141,-4.6497,0;-.2944,-.4041,0;6.6329,-4.0287,0;1.5638,1.3845,0;1.7697,.7476,0;.9809,-1.3832,0;.6221,-1.9158,0;5.0909,-2.2385,0;4.8112,-1.6589,0;3.0623,-4.4398,0;3.3431,-5.018,0;7.5704,-3.9376,0;7.2925,-3.3588,0;6.6065,-2.8865,0;5.9639,-2.8395,0;4.1158,-1.1892,0;3.4749,-1.1431,0;.5483,-2.8354,0;1.0113,-3.3699,0;4.0313,-5.4838,0;4.672,-5.5305,0;5.7629,-5.6093,0;6.4031,-5.6559,0;2.3777,-1.0592,0;4.1155,-2.8375,0;3.6553,-3.0607,0;7.5101,-4.7668,0;1.7408,-1.9712,0;2.1741,-2.8725,0;1.5068,-2.6385,0;7.971,-6.6251,0;4.4906,-3.6291,0;1.7231,-4.7443,0;
Duplicates	ChEBI38178;ChEBI95181_s0;ChEBI131147_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38178.sdf