CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193035 (106494)

Formula C₂₈H₄₀O₇

MW 488.62

InChIKey DDFLYRZLCDGOEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.4514

PSA 124.29

MR 130.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.01877

PM7_Total_Energy_ev -6047.06157

PM7_Electronic_Energy_ev -61572.46356

PM7_Dipole_Debye 4.28341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 451.66

PM7_COSMO_Volue_cubic_ang 593.7

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.677983083523406

OPENEYE_Name (2~{R})-5-(hydroxymethyl)-4-methyl-2-[(1~{R})-1-[(5~{R},6~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one

SMILES C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C3CCC4(C(C5CC(=C(C(=O)O5)CO)C)C)O)C)O)O

Canonical_SMILES OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)C

InChI 1/C28H40O7/c1-15-12-21(35-24(32)18(15)14-29)16(2)27(33)11-8-19-17-13-23(31)28(34)9-5-6-22(30)26(28,4)20(17)7-10-25(19,27)3/h5-6,16-17,19-21,23,29,31,33-34H,7-14H2,1-4H3

InChI_3D 1S/C28H40O7/c1-15-12-21(35-24(32)18(15)14-29)16(2)27(33)11-8-19-17-13-23(31)28(34)9-5-6-22(30)26(28,4)20(17)7-10-25(19,27)3/h5-6,16-17,19-21,23,29,31,33-34H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,23-,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:23,26,25,24,2,1,9,10,7,11,12,8,13,27,4,28,16,3,15,14,18,5,17,6,20,19,22,21,35,29,32,30,34,33,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;;s9;s10;s13s14s15;s13;s8;s5s14;s11s15;s7s17s19;s12s20;s4;s19;s20;;s3;s18s22s26;d5;d6;s6s18;s17;s21;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;s33;s34;s35;/rC:3.2396,8.1352,0;4.1852,8.4775,0;-.8675,.4975,0;;3.0575,7.1463,0;-.8675,1.5027,0;4.9486,7.8309,0;.8675,.4975,0;2.7,5.1782,0;4.8426,2.2372,0;2.5247,4.1814,0;3.8933,1.8921,0;5.3659,5.2095,0;3.6487,5.5169,0;4.2468,3.876,0;4.4214,4.8664,0;5.5406,6.1992,0;.8675,1.5027,0;3.8305,6.5031,0;3.2976,3.531,0;4.7765,6.8442,0;3.1146,2.5398,0;0,-1,0;4.0036,7.488,0;4.0609,2.885,0;.5342,3.4905,0;-1.7328,-.0038,0;1.4725,3.1448,0;2.1172,6.8059,0;-1.735,2.0001,0;0,2.0104,0;7.1844,5.5988,0;6.4213,7.4418,0;2.2399,1.0241,0;-2.5981,-.505,0;2.8581,8.4584,0;4.2736,8.9697,0;5.4184,7.6597,0;5.1997,8.2633,0;1.36,.5838,0;1.0376,.0273,0;2.6151,5.671,0;2.2,5.1791,0;5.0134,1.7672,0;5.3125,2.408,0;2.0549,4.3525,0;2.2744,3.7486,0;3.5111,1.5696,0;4.1438,1.4594,0;5.4524,4.717,0;5.8659,5.2093,0;4.1193,5.6857,0;4.745,3.9195,0;3.9515,4.6958,0;5.7915,6.6317,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.496,7.4015,0;3.5111,7.5745,0;4.0901,7.9805,0;4.3839,3.2666,0;3.7379,2.5033,0;4.4426,2.5619,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.6454,3.614,0;7.5678,5.9197,0;6.8041,7.1202,0;2.49,.5911,0;-2.5974,-1.005,0;

Duplicates ChEBI193035

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193035.sdf

Formula	C₂₈H₄₀O₇
MW	488.62
InChIKey	DDFLYRZLCDGOEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.4514
PSA	124.29
MR	130.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.01877
PM7_Total_Energy_ev	-6047.06157
PM7_Electronic_Energy_ev	-61572.46356
PM7_Dipole_Debye	4.28341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	451.66
PM7_COSMO_Volue_cubic_ang	593.7
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.677983083523406
OPENEYE_Name	(2~{R})-5-(hydroxymethyl)-4-methyl-2-[(1~{R})-1-[(5~{R},6~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
SMILES	C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C3CCC4(C(C5CC(=C(C(=O)O5)CO)C)C)O)C)O)O
Canonical_SMILES	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)C
InChI	1/C28H40O7/c1-15-12-21(35-24(32)18(15)14-29)16(2)27(33)11-8-19-17-13-23(31)28(34)9-5-6-22(30)26(28,4)20(17)7-10-25(19,27)3/h5-6,16-17,19-21,23,29,31,33-34H,7-14H2,1-4H3
InChI_3D	1S/C28H40O7/c1-15-12-21(35-24(32)18(15)14-29)16(2)27(33)11-8-19-17-13-23(31)28(34)9-5-6-22(30)26(28,4)20(17)7-10-25(19,27)3/h5-6,16-17,19-21,23,29,31,33-34H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,23-,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:23,26,25,24,2,1,9,10,7,11,12,8,13,27,4,28,16,3,15,14,18,5,17,6,20,19,22,21,35,29,32,30,34,33,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;;s9;s10;s13s14s15;s13;s8;s5s14;s11s15;s7s17s19;s12s20;s4;s19;s20;;s3;s18s22s26;d5;d6;s6s18;s17;s21;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;s33;s34;s35;/rC:3.2396,8.1352,0;4.1852,8.4775,0;-.8675,.4975,0;;3.0575,7.1463,0;-.8675,1.5027,0;4.9486,7.8309,0;.8675,.4975,0;2.7,5.1782,0;4.8426,2.2372,0;2.5247,4.1814,0;3.8933,1.8921,0;5.3659,5.2095,0;3.6487,5.5169,0;4.2468,3.876,0;4.4214,4.8664,0;5.5406,6.1992,0;.8675,1.5027,0;3.8305,6.5031,0;3.2976,3.531,0;4.7765,6.8442,0;3.1146,2.5398,0;0,-1,0;4.0036,7.488,0;4.0609,2.885,0;.5342,3.4905,0;-1.7328,-.0038,0;1.4725,3.1448,0;2.1172,6.8059,0;-1.735,2.0001,0;0,2.0104,0;7.1844,5.5988,0;6.4213,7.4418,0;2.2399,1.0241,0;-2.5981,-.505,0;2.8581,8.4584,0;4.2736,8.9697,0;5.4184,7.6597,0;5.1997,8.2633,0;1.36,.5838,0;1.0376,.0273,0;2.6151,5.671,0;2.2,5.1791,0;5.0134,1.7672,0;5.3125,2.408,0;2.0549,4.3525,0;2.2744,3.7486,0;3.5111,1.5696,0;4.1438,1.4594,0;5.4524,4.717,0;5.8659,5.2093,0;4.1193,5.6857,0;4.745,3.9195,0;3.9515,4.6958,0;5.7915,6.6317,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.496,7.4015,0;3.5111,7.5745,0;4.0901,7.9805,0;4.3839,3.2666,0;3.7379,2.5033,0;4.4426,2.5619,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.6454,3.614,0;7.5678,5.9197,0;6.8041,7.1202,0;2.49,.5911,0;-2.5974,-1.005,0;
Duplicates	ChEBI193035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193035.sdf