CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189900_s0 (104014)

Formula C₂₈H₄₄O₆

MW 476.65

InChIKey XOSHHFGXQBEREG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.0015

PSA 110.52

MR 131.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.87932

PM7_Total_Energy_ev -5804.94717

PM7_Electronic_Energy_ev -60595.73324

PM7_Dipole_Debye 6.5227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 446.76

PM7_COSMO_Volue_cubic_ang 607.06

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.512

PM7_Global_Hardness_ev 4.756

PM7_Global_Softness_ev 0.21026072329688814

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.189

PM7_Electrophilicity_ev 2.6514386038687974

OPENEYE_Name (2~{S},3~{R},5~{S},9~{R},10~{R},13~{S},14~{R},17~{S})-17-[(1~{R})-1-[(2~{R},3~{R})-3-[(1~{R})-1,2-dimethylpropyl]oxiran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one

SMILES C1=C2C(CCC3(C2(CCC3C(C4C(O4)C(C)C(C)C)(C)O)O)C)C5(CC(C(CC5C1=O)O)O)C

Canonical_SMILES C[C@@H]([C@H]1O[C@H]1[C@@]([C@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)C(C)C

InChI 1/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3

InChI_3D 1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15-,16+,18-,20-,21+,22+,23-,24-,25-,26+,27-,28+/m1/s1

AuxInfo 1/0/N:23,24,22,21,20,25,4,5,7,6,1,8,9,27,26,10,2,11,3,13,14,12,15,16,19,18,28,17,29,31,32,34,33,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;;s15;s2s6;s7s12s17;s9s10s11;s18;s19;;;;;s15s22;s23s24s26;s12s16s25;d3;s15s16;s13;s14;s17;s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s31;s32;s33;s34;/rC:1.4527,5.6834,0;1.1076,4.7397,0;.8075,6.454,0;-.2389,3.6227,0;3.0444,2.4215,0;3.3912,3.3702,0;.4114,2.8471,0;-.8224,7.0508,0;-1.5153,5.1627,0;.1124,4.5668,0;-.1779,6.2842,0;2.0475,2.2422,0;-1.8087,6.8826,0;-2.1551,5.9385,0;;1,0,0;1.7533,3.9688,0;1.4066,3.0202,0;-.5255,5.3406,0;2.3923,3.1887,0;-1.1681,6.1068,0;-1.1582,-.8116,0;.6383,-2.143,0;-.5199,-2.9546,0;2.9862,-.3426,0;-.1733,-.9849,0;-.3466,-1.9697,0;2.6449,.5973,0;1.1519,7.3928,0;.5,.8682,0;-1.8007,8.6325,0;-3.6666,6.8204,0;2.3278,4.7873,0;3.5848,.9387,0;1.9452,5.7696,0;-.6707,3.8748,0;-.5613,3.2405,0;3.0453,1.9215,0;3.5368,2.3348,0;3.8608,3.1986,0;3.5628,3.8399,0;-.0219,2.5976,0;.5816,2.377,0;-.3891,7.3003,0;-.9919,7.5212,0;-1.9494,4.9147,0;-1.3446,4.6928,0;.4319,4.1822,0;.142,5.8999,0;1.6133,1.9943,0;-2.3008,6.9712,0;-2.479,5.5576,0;-.47,.1707,0;1.0866,-.4924,0;2.308,3.6816,0;2.4766,2.6959,0;2.8851,3.273,0;-.7849,6.4281,0;-1.5512,5.7856,0;-1.4893,6.4899,0;-1.2448,-1.304,0;-1.0715,-.3191,0;-1.6506,-.7249,0;.5516,-2.6355,0;.7249,-1.6506,0;1.1307,-2.2297,0;-.0274,-3.0413,0;-.6065,-3.447,0;-1.0123,-2.868,0;3.4562,-.1719,0;2.5163,-.5133,0;3.1569,-.8126,0;.3191,-1.0715,0;-.839,-1.8831,0;-2.2325,8.8845,0;-4.1008,6.5724,0;2.8258,4.7432,0;3.9676,.617,0;

Duplicates ChEBI189900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189900_s0.sdf

Formula	C₂₈H₄₄O₆
MW	476.65
InChIKey	XOSHHFGXQBEREG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.0015
PSA	110.52
MR	131.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.87932
PM7_Total_Energy_ev	-5804.94717
PM7_Electronic_Energy_ev	-60595.73324
PM7_Dipole_Debye	6.5227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	446.76
PM7_COSMO_Volue_cubic_ang	607.06
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.512
PM7_Global_Hardness_ev	4.756
PM7_Global_Softness_ev	0.21026072329688814
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.189
PM7_Electrophilicity_ev	2.6514386038687974
OPENEYE_Name	(2~{S},3~{R},5~{S},9~{R},10~{R},13~{S},14~{R},17~{S})-17-[(1~{R})-1-[(2~{R},3~{R})-3-[(1~{R})-1,2-dimethylpropyl]oxiran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(CCC3(C2(CCC3C(C4C(O4)C(C)C(C)C)(C)O)O)C)C5(CC(C(CC5C1=O)O)O)C
Canonical_SMILES	C[C@@H]([C@H]1O[C@H]1[C@@]([C@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)C(C)C
InChI	1/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3
InChI_3D	1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15-,16+,18-,20-,21+,22+,23-,24-,25-,26+,27-,28+/m1/s1
AuxInfo	1/0/N:23,24,22,21,20,25,4,5,7,6,1,8,9,27,26,10,2,11,3,13,14,12,15,16,19,18,28,17,29,31,32,34,33,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;;s15;s2s6;s7s12s17;s9s10s11;s18;s19;;;;;s15s22;s23s24s26;s12s16s25;d3;s15s16;s13;s14;s17;s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s31;s32;s33;s34;/rC:1.4527,5.6834,0;1.1076,4.7397,0;.8075,6.454,0;-.2389,3.6227,0;3.0444,2.4215,0;3.3912,3.3702,0;.4114,2.8471,0;-.8224,7.0508,0;-1.5153,5.1627,0;.1124,4.5668,0;-.1779,6.2842,0;2.0475,2.2422,0;-1.8087,6.8826,0;-2.1551,5.9385,0;;1,0,0;1.7533,3.9688,0;1.4066,3.0202,0;-.5255,5.3406,0;2.3923,3.1887,0;-1.1681,6.1068,0;-1.1582,-.8116,0;.6383,-2.143,0;-.5199,-2.9546,0;2.9862,-.3426,0;-.1733,-.9849,0;-.3466,-1.9697,0;2.6449,.5973,0;1.1519,7.3928,0;.5,.8682,0;-1.8007,8.6325,0;-3.6666,6.8204,0;2.3278,4.7873,0;3.5848,.9387,0;1.9452,5.7696,0;-.6707,3.8748,0;-.5613,3.2405,0;3.0453,1.9215,0;3.5368,2.3348,0;3.8608,3.1986,0;3.5628,3.8399,0;-.0219,2.5976,0;.5816,2.377,0;-.3891,7.3003,0;-.9919,7.5212,0;-1.9494,4.9147,0;-1.3446,4.6928,0;.4319,4.1822,0;.142,5.8999,0;1.6133,1.9943,0;-2.3008,6.9712,0;-2.479,5.5576,0;-.47,.1707,0;1.0866,-.4924,0;2.308,3.6816,0;2.4766,2.6959,0;2.8851,3.273,0;-.7849,6.4281,0;-1.5512,5.7856,0;-1.4893,6.4899,0;-1.2448,-1.304,0;-1.0715,-.3191,0;-1.6506,-.7249,0;.5516,-2.6355,0;.7249,-1.6506,0;1.1307,-2.2297,0;-.0274,-3.0413,0;-.6065,-3.447,0;-1.0123,-2.868,0;3.4562,-.1719,0;2.5163,-.5133,0;3.1569,-.8126,0;.3191,-1.0715,0;-.839,-1.8831,0;-2.2325,8.8845,0;-4.1008,6.5724,0;2.8258,4.7432,0;3.9676,.617,0;
Duplicates	ChEBI189900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189900_s0.sdf