CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178557 (94679)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey LJBWFFAXMMVBPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.7076

PSA 73.22

MR 129.754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.42722

PM7_Total_Energy_ev -5241.99634

PM7_Electronic_Energy_ev -54568.44432

PM7_Dipole_Debye 4.21464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev 1.12

PM7_COSMO_Area_square_ang 450.95

PM7_COSMO_Volue_cubic_ang 591.12

PM7_Electron_Affinity_ev -1.12

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -4.127

PM7_Electronigativity_ev 4.127

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 1.6230349723651611

OPENEYE_Name (3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-17-[(1~{R})-1-[(2~{R},3~{S})-3-[(1~{S})-1,2-dimethylpropyl]oxiran-2-yl]-1-hydroxy-ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol

SMILES C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C5C(O5)C(C)C(C)C)(C)O

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@]([C@@H]1O[C@H]1[C@H](C(C)C)C)(O)C)C)C

InChI 1/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3

InChI_3D 1S/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3/t16-,17-,18-,19-,21+,22-,23-,24-,25+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:23,24,22,20,21,25,4,5,6,1,7,3,9,8,27,26,14,10,11,2,12,15,13,16,17,18,19,28,30,31,32,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;;s2s8;s4s10;s9;s5;s6s9;s8s12;;s16;s2s7s12;s3s11s13;s18;s19;;;;;s16s22;s23s24s26;s13s17s25;s16s17;s14;s15;s28;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s30;s31;s32;/rC:6.8157,.3269,0;7.3144,1.202,0;5.8036,.3279,0;4.2928,2.949,0;3.7876,2.0743,0;9.8215,.3432,0;8.8159,.3361,0;7.3108,2.9465,0;9.8195,2.079,0;6.8085,2.0763,0;5.8028,2.0769,0;8.8179,2.0815,0;4.2898,1.1947,0;10.3232,1.2147,0;8.3158,2.9462,0;;1,0,0;8.3172,1.2093,0;5.2977,1.2023,0;7.813,2.0729,0;4.7945,2.0664,0;-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;.5,.8682,0;11.6603,2.3437,0;8.0109,4.6695,0;2.3036,1.5373,0;7.0667,-.1056,0;5.8902,-.1645,0;5.3338,.1568,0;3.8598,3.1991,0;4.5428,3.382,0;3.4035,1.7542,0;3.4051,2.3963,0;10.2919,.1737,0;9.7372,-.1496,0;8.9043,-.156,0;8.3459,.1655,0;6.841,3.1176,0;7.3977,3.4389,0;9.7327,2.5715,0;10.289,2.251,0;6.5586,1.6432,0;5.9324,2.5598,0;9.0679,1.6484,0;4.3783,.7026,0;10.707,.8941,0;8.7854,3.1179,0;-.47,.1707,0;1.0866,-.4924,0;7.3812,1.8208,0;8.2448,2.325,0;7.5609,2.5047,0;4.3624,1.8148,0;5.2266,2.318,0;4.5429,2.4985,0;-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;12.1307,2.1742,0;8.3937,4.9911,0;1.8112,1.6245,0;

Duplicates ChEBI178557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178557.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	LJBWFFAXMMVBPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.7076
PSA	73.22
MR	129.754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.42722
PM7_Total_Energy_ev	-5241.99634
PM7_Electronic_Energy_ev	-54568.44432
PM7_Dipole_Debye	4.21464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	1.12
PM7_COSMO_Area_square_ang	450.95
PM7_COSMO_Volue_cubic_ang	591.12
PM7_Electron_Affinity_ev	-1.12
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-4.127
PM7_Electronigativity_ev	4.127
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	1.6230349723651611
OPENEYE_Name	(3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-17-[(1~{R})-1-[(2~{R},3~{S})-3-[(1~{S})-1,2-dimethylpropyl]oxiran-2-yl]-1-hydroxy-ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol
SMILES	C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C5C(O5)C(C)C(C)C)(C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@]([C@@H]1O[C@H]1[C@H](C(C)C)C)(O)C)C)C
InChI	1/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3
InChI_3D	1S/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3/t16-,17-,18-,19-,21+,22-,23-,24-,25+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:23,24,22,20,21,25,4,5,6,1,7,3,9,8,27,26,14,10,11,2,12,15,13,16,17,18,19,28,30,31,32,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;;s2s8;s4s10;s9;s5;s6s9;s8s12;;s16;s2s7s12;s3s11s13;s18;s19;;;;;s16s22;s23s24s26;s13s17s25;s16s17;s14;s15;s28;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s30;s31;s32;/rC:6.8157,.3269,0;7.3144,1.202,0;5.8036,.3279,0;4.2928,2.949,0;3.7876,2.0743,0;9.8215,.3432,0;8.8159,.3361,0;7.3108,2.9465,0;9.8195,2.079,0;6.8085,2.0763,0;5.8028,2.0769,0;8.8179,2.0815,0;4.2898,1.1947,0;10.3232,1.2147,0;8.3158,2.9462,0;;1,0,0;8.3172,1.2093,0;5.2977,1.2023,0;7.813,2.0729,0;4.7945,2.0664,0;-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;.5,.8682,0;11.6603,2.3437,0;8.0109,4.6695,0;2.3036,1.5373,0;7.0667,-.1056,0;5.8902,-.1645,0;5.3338,.1568,0;3.8598,3.1991,0;4.5428,3.382,0;3.4035,1.7542,0;3.4051,2.3963,0;10.2919,.1737,0;9.7372,-.1496,0;8.9043,-.156,0;8.3459,.1655,0;6.841,3.1176,0;7.3977,3.4389,0;9.7327,2.5715,0;10.289,2.251,0;6.5586,1.6432,0;5.9324,2.5598,0;9.0679,1.6484,0;4.3783,.7026,0;10.707,.8941,0;8.7854,3.1179,0;-.47,.1707,0;1.0866,-.4924,0;7.3812,1.8208,0;8.2448,2.325,0;7.5609,2.5047,0;4.3624,1.8148,0;5.2266,2.318,0;4.5429,2.4985,0;-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;12.1307,2.1742,0;8.3937,4.9911,0;1.8112,1.6245,0;
Duplicates	ChEBI178557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178557.sdf