CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191986_s0 (105687)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey RVWGLBNUTMYAOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.4964

PSA 60.69

MR 130.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.42219

PM7_Total_Energy_ev -4947.5934

PM7_Electronic_Energy_ev -52226.32443

PM7_Dipole_Debye 3.06259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev 1.112

PM7_COSMO_Area_square_ang 443.49

PM7_COSMO_Volue_cubic_ang 587.34

PM7_Electron_Affinity_ev -1.112

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 10.376

PM7_Global_Hardness_ev 5.188

PM7_Global_Softness_ev 0.19275250578257516

PM7_Chemical_Potential_ev -4.076

PM7_Electronigativity_ev 4.076

PM7_Back_Donation_Energy_ev -1.297

PM7_Electrophilicity_ev 1.6011734772552044

OPENEYE_Name (2~{S},3~{S},5~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol

SMILES C1=C2C3CCC(C3(CCC2(C4(CC(C(CC4C1)O)O)C)O)C)C(C=CC(C)C(C)C)C

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

InChI 1/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3

InChI_3D 1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19-,20+,21+,22-,24-,25-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,4,3,5,1,7,6,9,8,10,11,28,27,26,13,14,12,2,15,16,18,19,17,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;;s8;;;s2s6;s5s10;s7;s10;s11s15;s2s8;s9s12s14;s11s13s17;s18;s19;;;;;s3s14s22;s4s23;s24s25s27;s15;s16;s17;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s28;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;5.3388,4.437,0;5.163,5.4214,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.5953,-1.6456,0;-1.7228,.6983,0;3.4661,2.0142,0;3.9075,-.2483,0;5.8091,4.267,0;4.6928,5.5914,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;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;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;-2.045,1.0807,0;3.8997,1.7651,0;

Duplicates ChEBI191986_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191986_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191986_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191986_s0.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	RVWGLBNUTMYAOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.4964
PSA	60.69
MR	130.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.42219
PM7_Total_Energy_ev	-4947.5934
PM7_Electronic_Energy_ev	-52226.32443
PM7_Dipole_Debye	3.06259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	1.112
PM7_COSMO_Area_square_ang	443.49
PM7_COSMO_Volue_cubic_ang	587.34
PM7_Electron_Affinity_ev	-1.112
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	10.376
PM7_Global_Hardness_ev	5.188
PM7_Global_Softness_ev	0.19275250578257516
PM7_Chemical_Potential_ev	-4.076
PM7_Electronigativity_ev	4.076
PM7_Back_Donation_Energy_ev	-1.297
PM7_Electrophilicity_ev	1.6011734772552044
OPENEYE_Name	(2~{S},3~{S},5~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
SMILES	C1=C2C3CCC(C3(CCC2(C4(CC(C(CC4C1)O)O)C)O)C)C(C=CC(C)C(C)C)C
Canonical_SMILES	CC([C@H](/C=C/[C@@H]([C@H]1CC[C@@H]2[C@@]1(C)CC[C@]1(C2=CC[C@H]2[C@@]1(C)C[C@H](O)[C@H](C2)O)O)C)C)C
InChI	1/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3
InChI_3D	1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19-,20+,21+,22-,24-,25-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,4,3,5,1,7,6,9,8,10,11,28,27,26,13,14,12,2,15,16,18,19,17,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;;s8;;;s2s6;s5s10;s7;s10;s11s15;s2s8;s9s12s14;s11s13s17;s18;s19;;;;;s3s14s22;s4s23;s24s25s27;s15;s16;s17;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s28;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;5.3388,4.437,0;5.163,5.4214,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.5953,-1.6456,0;-1.7228,.6983,0;3.4661,2.0142,0;3.9075,-.2483,0;5.8091,4.267,0;4.6928,5.5914,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;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;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;-2.045,1.0807,0;3.8997,1.7651,0;
Duplicates	ChEBI191986_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191986_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191986_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191986_s0.sdf