CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27620_s0 (7724)

Formula C₂₈H₄₆O₇

MW 494.67

InChIKey ZJISPMMPECVLMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.27

logP 1.9575

PSA 138.45

MR 134.507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.46419

PM7_Total_Energy_ev -6128.70751

PM7_Electronic_Energy_ev -65965.78449

PM7_Dipole_Debye 3.37359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 457.14

PM7_COSMO_Volue_cubic_ang 624.54

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.6914710159983377

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

SMILES C1=C2C(CCC3(C2(CCC3C(C)(C(CC(C)C(C)CO)O)O)O)C)C4(CC(C(CC4C1=O)O)O)C

Canonical_SMILES OC[C@H]([C@@H](C[C@H]([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)O)C)C

InChI 1/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3

InChI_3D 1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16-,17+,19-,21-,22+,23+,24-,25+,26-,27-,28+/m1/s1

AuxInfo 1/0/N:20,21,19,18,22,4,5,7,6,23,1,8,9,24,25,26,10,2,11,3,13,14,12,27,17,16,28,15,33,29,30,31,34,35,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;s2s6;s7s12s15;s9s10s11;s16;s17;;;;;;s20s23;s21s24s25;s23;s12s22s27;d3;s13;s14;s15;s24;s27;s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s32;s33;s34;s35;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;7.5125,4.9614,0;6.9882,7.1351,0;3.9297,4.5571,0;6.1034,5.0815,0;8.3973,7.015,0;6.8681,5.726,0;7.6327,6.3705,0;5.3388,4.437,0;4.5742,3.7925,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;9.1619,7.6594,0;5.9833,3.6724,0;3.8096,3.148,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;7.8949,5.2836,0;7.1302,4.6391,0;7.8348,4.5791,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;5.7812,5.4638,0;8.075,7.3973,0;8.7195,6.6326,0;6.5458,6.1083,0;7.9549,5.9882,0;5.0166,4.8193,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;9.074,8.1517,0;6.4755,3.7603,0;3.8975,2.6558,0;

Duplicates ChEBI27620_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27620_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27620_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27620_s0.sdf

Formula	C₂₈H₄₆O₇
MW	494.67
InChIKey	ZJISPMMPECVLMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.27
logP	1.9575
PSA	138.45
MR	134.507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.46419
PM7_Total_Energy_ev	-6128.70751
PM7_Electronic_Energy_ev	-65965.78449
PM7_Dipole_Debye	3.37359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	457.14
PM7_COSMO_Volue_cubic_ang	624.54
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.6914710159983377
OPENEYE_Name	(2~{S},3~{R},5~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{R},5~{S})-1,2,6-trihydroxy-1,4,5-trimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(CCC3(C2(CCC3C(C)(C(CC(C)C(C)CO)O)O)O)C)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	OC[C@H]([C@@H](C[C@H]([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)O)C)C
InChI	1/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3
InChI_3D	1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16-,17+,19-,21-,22+,23+,24-,25+,26-,27-,28+/m1/s1
AuxInfo	1/0/N:20,21,19,18,22,4,5,7,6,23,1,8,9,24,25,26,10,2,11,3,13,14,12,27,17,16,28,15,33,29,30,31,34,35,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;s2s6;s7s12s15;s9s10s11;s16;s17;;;;;;s20s23;s21s24s25;s23;s12s22s27;d3;s13;s14;s15;s24;s27;s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s32;s33;s34;s35;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;7.5125,4.9614,0;6.9882,7.1351,0;3.9297,4.5571,0;6.1034,5.0815,0;8.3973,7.015,0;6.8681,5.726,0;7.6327,6.3705,0;5.3388,4.437,0;4.5742,3.7925,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;9.1619,7.6594,0;5.9833,3.6724,0;3.8096,3.148,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;7.8949,5.2836,0;7.1302,4.6391,0;7.8348,4.5791,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;5.7812,5.4638,0;8.075,7.3973,0;8.7195,6.6326,0;6.5458,6.1083,0;7.9549,5.9882,0;5.0166,4.8193,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;9.074,8.1517,0;6.4755,3.7603,0;3.8975,2.6558,0;
Duplicates	ChEBI27620_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27620_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27620_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27620_s0.sdf