CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37417 (12065)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey SOJXCEWHLPYBAF-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 1

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.8185

PSA 117.2

MR 121.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.92857

PM7_Total_Energy_ev -5720.00624

PM7_Electronic_Energy_ev -56645.27403

PM7_Dipole_Debye 8.07067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 414.91

PM7_COSMO_Volue_cubic_ang 544.75

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.862361253481894

OPENEYE_Name [(3~{S},6~{R},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-3,8,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] acetate

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3(CC(C5=CC(CCC54C)O)OC(=O)C)O)C)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@]2(O)[C@@H]([C@@]3(C1=C[C@@H](O)CC3)C)CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C

InChI 1/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3

InChI_3D 1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1

AuxInfo 1/0/N:24,25,26,1,2,9,10,11,12,13,14,3,15,4,8,5,16,17,6,18,19,7,20,21,23,22,28,30,27,32,31,29,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;;;;;s9;s11;s10;;s3s9;s5s10;s6s15;s11;s6s12s19;s13s17;s14s21;s15s19s22;s8;s20;s21;d7;d8;s4s7;s16;s22;s23;s8s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;/rC:;-.8675,.4975,0;5.962,-3.6743,0;.8675,1.5027,0;.8675,.4975,0;5.3206,-2.9051,0;-.8675,1.5027,0;7.2887,-1.3727,0;4.6327,-4.7907,0;2.0845,.9461,0;2.6898,-2.4972,0;3.9815,-4.0245,0;2.0406,-1.7208,0;3.0794,1.1206,0;5.0158,-1.1943,0;5.623,-4.6156,0;1.7328,-.0038,0;5.661,-1.9648,0;3.6809,-2.3174,0;4.3306,-3.0814,0;2.3859,-.7715,0;3.3807,-.5969,0;4.0261,-1.3681,0;7.9316,-.6067,0;4.9719,-3.8486,0;2.7251,.1692,0;-1.735,2.0001,0;7.6306,-2.3124,0;0,2.0104,0;6.6082,-4.7869,0;4.9676,.1409,0;3.0412,-1.5413,0;6.3039,-1.1989,0;0,-.5,0;-1.3001,.2469,0;6.4544,-3.5875,0;1.3012,1.7514,0;4.8049,-5.2601,0;4.2008,-5.0426,0;1.5925,1.0349,0;2.0857,1.4461,0;2.8621,-2.9666,0;2.2569,-2.7474,0;3.661,-4.4083,0;3.5489,-3.7738,0;1.7188,-2.1035,0;1.6077,-1.4706,0;2.993,1.6131,0;3.5719,1.207,0;4.8451,-.7243,0;5.449,-.9447,0;5.6237,-5.1156,0;1.4124,-.3876,0;6.0942,-2.2145,0;4.173,-2.2289,0;7.5486,-.2853,0;8.3145,-.9281,0;8.253,-.2237,0;4.5883,-4.1693,0;5.3555,-3.5279,0;5.2926,-4.2322,0;2.2548,.3388,0;2.8948,.6396,0;3.1955,-.0004,0;6.7803,-5.2564,0;5.0117,.639,0;2.7201,-1.1581,0;

Duplicates ChEBI37417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37417.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	SOJXCEWHLPYBAF-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	1
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.8185
PSA	117.2
MR	121.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.92857
PM7_Total_Energy_ev	-5720.00624
PM7_Electronic_Energy_ev	-56645.27403
PM7_Dipole_Debye	8.07067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	414.91
PM7_COSMO_Volue_cubic_ang	544.75
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.862361253481894
OPENEYE_Name	[(3~{S},6~{R},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-3,8,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] acetate
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3(CC(C5=CC(CCC54C)O)OC(=O)C)O)C)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@]2(O)[C@@H]([C@@]3(C1=C[C@@H](O)CC3)C)CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C
InChI	1/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3
InChI_3D	1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1
AuxInfo	1/0/N:24,25,26,1,2,9,10,11,12,13,14,3,15,4,8,5,16,17,6,18,19,7,20,21,23,22,28,30,27,32,31,29,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;;;;;s9;s11;s10;;s3s9;s5s10;s6s15;s11;s6s12s19;s13s17;s14s21;s15s19s22;s8;s20;s21;d7;d8;s4s7;s16;s22;s23;s8s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;/rC:;-.8675,.4975,0;5.962,-3.6743,0;.8675,1.5027,0;.8675,.4975,0;5.3206,-2.9051,0;-.8675,1.5027,0;7.2887,-1.3727,0;4.6327,-4.7907,0;2.0845,.9461,0;2.6898,-2.4972,0;3.9815,-4.0245,0;2.0406,-1.7208,0;3.0794,1.1206,0;5.0158,-1.1943,0;5.623,-4.6156,0;1.7328,-.0038,0;5.661,-1.9648,0;3.6809,-2.3174,0;4.3306,-3.0814,0;2.3859,-.7715,0;3.3807,-.5969,0;4.0261,-1.3681,0;7.9316,-.6067,0;4.9719,-3.8486,0;2.7251,.1692,0;-1.735,2.0001,0;7.6306,-2.3124,0;0,2.0104,0;6.6082,-4.7869,0;4.9676,.1409,0;3.0412,-1.5413,0;6.3039,-1.1989,0;0,-.5,0;-1.3001,.2469,0;6.4544,-3.5875,0;1.3012,1.7514,0;4.8049,-5.2601,0;4.2008,-5.0426,0;1.5925,1.0349,0;2.0857,1.4461,0;2.8621,-2.9666,0;2.2569,-2.7474,0;3.661,-4.4083,0;3.5489,-3.7738,0;1.7188,-2.1035,0;1.6077,-1.4706,0;2.993,1.6131,0;3.5719,1.207,0;4.8451,-.7243,0;5.449,-.9447,0;5.6237,-5.1156,0;1.4124,-.3876,0;6.0942,-2.2145,0;4.173,-2.2289,0;7.5486,-.2853,0;8.3145,-.9281,0;8.253,-.2237,0;4.5883,-4.1693,0;5.3555,-3.5279,0;5.2926,-4.2322,0;2.2548,.3388,0;2.8948,.6396,0;3.1955,-.0004,0;6.7803,-5.2564,0;5.0117,.639,0;2.7201,-1.1581,0;
Duplicates	ChEBI37417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37417.sdf