CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34984_s0 (11406)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey SYIBODKBOJFRIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.4688

PSA 80.92

MR 131.471

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.34515

PM7_Total_Energy_ev -5242.33448

PM7_Electronic_Energy_ev -54800.23084

PM7_Dipole_Debye 4.09726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 1.127

PM7_COSMO_Area_square_ang 456.67

PM7_COSMO_Volue_cubic_ang 600.75

PM7_Electron_Affinity_ev -1.127

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 10.447

PM7_Global_Hardness_ev 5.2235

PM7_Global_Softness_ev 0.19144251938355508

PM7_Chemical_Potential_ev -4.0965

PM7_Electronigativity_ev 4.0965

PM7_Back_Donation_Energy_ev -1.305875

PM7_Electrophilicity_ev 1.6063283478510577

OPENEYE_Name (3~{S},7~{S},8~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-10-(hydroxymethyl)-13-methyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3(C1O)O)CCC4C(C=CC(C)C(C)C)C)C)CO)O

Canonical_SMILES OC[C@@]12CC[C@@H](CC1=C[C@@H]([C@@]1([C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O)O)O

InChI 1/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3

InChI_3D 1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18-,19+,21-,22+,23-,24+,25-,26+,27-,28+/m0/s1

AuxInfo 1/0/N:23,24,22,21,20,4,3,8,6,9,7,11,10,5,1,25,28,27,26,2,16,15,14,13,12,18,17,19,32,30,29,31/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;;;s6;;s9;s7;s1;s7;s6;s8;s5s9;s2s10s13;s11s14s15;s12s13s14;s18;;;;;s17;s3s15s21;s4s22;s23s24s27;s12;s16;s19;s25;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;s26;s27;s28;s29;s30;s31;s32;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;5.2163,2.0206,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;1.7381,-.7444,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;3.8155,-.9379,0;-.5953,-1.6456,0;3.4769,2.0071,0;1.7394,-1.7444,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;2.2381,-.7438,0;1.2381,-.745,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;3.9101,2.2567,0;2.1727,-1.9938,0;

Duplicates ChEBI34984_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34984_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34984_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34984_s0.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	SYIBODKBOJFRIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.4688
PSA	80.92
MR	131.471
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.34515
PM7_Total_Energy_ev	-5242.33448
PM7_Electronic_Energy_ev	-54800.23084
PM7_Dipole_Debye	4.09726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	1.127
PM7_COSMO_Area_square_ang	456.67
PM7_COSMO_Volue_cubic_ang	600.75
PM7_Electron_Affinity_ev	-1.127
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	10.447
PM7_Global_Hardness_ev	5.2235
PM7_Global_Softness_ev	0.19144251938355508
PM7_Chemical_Potential_ev	-4.0965
PM7_Electronigativity_ev	4.0965
PM7_Back_Donation_Energy_ev	-1.305875
PM7_Electrophilicity_ev	1.6063283478510577
OPENEYE_Name	(3~{S},7~{S},8~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-10-(hydroxymethyl)-13-methyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3(C1O)O)CCC4C(C=CC(C)C(C)C)C)C)CO)O
Canonical_SMILES	OC[C@@]12CC[C@@H](CC1=C[C@@H]([C@@]1([C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O)O)O
InChI	1/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3
InChI_3D	1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18-,19+,21-,22+,23-,24+,25-,26+,27-,28+/m0/s1
AuxInfo	1/0/N:23,24,22,21,20,4,3,8,6,9,7,11,10,5,1,25,28,27,26,2,16,15,14,13,12,18,17,19,32,30,29,31/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;;;s6;;s9;s7;s1;s7;s6;s8;s5s9;s2s10s13;s11s14s15;s12s13s14;s18;;;;;s17;s3s15s21;s4s22;s23s24s27;s12;s16;s19;s25;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;s26;s27;s28;s29;s30;s31;s32;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;5.2163,2.0206,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;1.7381,-.7444,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;3.8155,-.9379,0;-.5953,-1.6456,0;3.4769,2.0071,0;1.7394,-1.7444,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;2.2381,-.7438,0;1.2381,-.745,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;3.9101,2.2567,0;2.1727,-1.9938,0;
Duplicates	ChEBI34984_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34984_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34984_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34984_s0.sdf