CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5644 (2417)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey VIOBLZMEZRNYRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.1066

PSA 114.04

MR 120.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.68468

PM7_Total_Energy_ev -5720.24624

PM7_Electronic_Energy_ev -55111.81597

PM7_Dipole_Debye 5.17608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 422.88

PM7_COSMO_Volue_cubic_ang 545.43

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.955313098685676

OPENEYE_Name [(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC(=O)C)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]1c1ccc(=O)oc1)C)OC(=O)C

InChI 1/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3

InChI_3D 1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1

AuxInfo 1/0/N:25,26,1,2,11,9,10,8,13,12,15,14,16,3,6,7,4,20,17,18,19,5,22,21,23,24,28,29,27,31,32,30,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;s11;s9;s8;s10;;s4s8;s9;s10s18;s11s16;s6s12s18;s13s17;s15s16s21;s14s19s22;s7;s22;d5;d6;d7;s3s5;s23;s24;s7s20;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.9719,-3.8486,0;6.9525,-5.7258,0;2.0845,.9461,0;2.6898,-2.4972,0;5.0158,-1.1943,0;4.6327,-4.7907,0;3.9815,-4.0245,0;2.0406,-1.7208,0;3.0794,1.1206,0;5.661,-1.9648,0;5.962,-3.6743,0;1.7328,-.0038,0;3.6809,-2.3174,0;4.0261,-1.3681,0;5.623,-4.6156,0;4.3306,-3.0814,0;2.3859,-.7715,0;5.3206,-2.9051,0;3.3807,-.5969,0;7.9377,-5.8971,0;2.7252,.1692,0;-1.735,2.0001,0;5.9571,-3.6768,0;6.3115,-6.4934,0;0,2.0104,0;4.6765,-2.1401,0;4.9676,.1409,0;6.6082,-4.7869,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.8001,-4.3182,0;1.5925,1.0349,0;2.0857,1.4461,0;2.8621,-2.9666,0;2.2569,-2.7474,0;4.8451,-.7243,0;5.449,-.9447,0;4.8049,-5.2601,0;4.2008,-5.0426,0;3.661,-4.4083,0;3.5489,-3.7738,0;1.7188,-2.1034,0;1.6077,-1.4706,0;2.993,1.6131,0;3.5719,1.207,0;5.9824,-1.5819,0;6.0942,-2.2145,0;6.2838,-3.2916,0;6.3953,-3.9238,0;1.4124,-.3876,0;3.3585,-1.9352,0;3.5337,-1.4547,0;5.6237,-5.1156,0;8.0233,-5.4045,0;7.8521,-6.3897,0;8.4303,-5.9827,0;2.2548,.3388,0;3.1955,-.0004,0;2.8948,.6396,0;4.1842,-2.2278,0;5.0117,.639,0;

Duplicates ChEBI5644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5644.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	VIOBLZMEZRNYRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.1066
PSA	114.04
MR	120.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.68468
PM7_Total_Energy_ev	-5720.24624
PM7_Electronic_Energy_ev	-55111.81597
PM7_Dipole_Debye	5.17608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	422.88
PM7_COSMO_Volue_cubic_ang	545.43
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.955313098685676
OPENEYE_Name	[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC(=O)C)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]1c1ccc(=O)oc1)C)OC(=O)C
InChI	1/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3
InChI_3D	1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
AuxInfo	1/0/N:25,26,1,2,11,9,10,8,13,12,15,14,16,3,6,7,4,20,17,18,19,5,22,21,23,24,28,29,27,31,32,30,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;s11;s9;s8;s10;;s4s8;s9;s10s18;s11s16;s6s12s18;s13s17;s15s16s21;s14s19s22;s7;s22;d5;d6;d7;s3s5;s23;s24;s7s20;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.9719,-3.8486,0;6.9525,-5.7258,0;2.0845,.9461,0;2.6898,-2.4972,0;5.0158,-1.1943,0;4.6327,-4.7907,0;3.9815,-4.0245,0;2.0406,-1.7208,0;3.0794,1.1206,0;5.661,-1.9648,0;5.962,-3.6743,0;1.7328,-.0038,0;3.6809,-2.3174,0;4.0261,-1.3681,0;5.623,-4.6156,0;4.3306,-3.0814,0;2.3859,-.7715,0;5.3206,-2.9051,0;3.3807,-.5969,0;7.9377,-5.8971,0;2.7252,.1692,0;-1.735,2.0001,0;5.9571,-3.6768,0;6.3115,-6.4934,0;0,2.0104,0;4.6765,-2.1401,0;4.9676,.1409,0;6.6082,-4.7869,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.8001,-4.3182,0;1.5925,1.0349,0;2.0857,1.4461,0;2.8621,-2.9666,0;2.2569,-2.7474,0;4.8451,-.7243,0;5.449,-.9447,0;4.8049,-5.2601,0;4.2008,-5.0426,0;3.661,-4.4083,0;3.5489,-3.7738,0;1.7188,-2.1034,0;1.6077,-1.4706,0;2.993,1.6131,0;3.5719,1.207,0;5.9824,-1.5819,0;6.0942,-2.2145,0;6.2838,-3.2916,0;6.3953,-3.9238,0;1.4124,-.3876,0;3.3585,-1.9352,0;3.5337,-1.4547,0;5.6237,-5.1156,0;8.0233,-5.4045,0;7.8521,-6.3897,0;8.4303,-5.9827,0;2.2548,.3388,0;3.1955,-.0004,0;2.8948,.6396,0;4.1842,-2.2278,0;5.0117,.639,0;
Duplicates	ChEBI5644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5644.sdf