CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17938 (6727)

Formula C₂₈H₄₆O₂

MW 414.67

InChIKey KKCUYJKFHVZXJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.5256

PSA 40.46

MR 129.148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.46208

PM7_Total_Energy_ev -4652.48987

PM7_Electronic_Energy_ev -47554.53181

PM7_Dipole_Debye 3.09906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev 1.111

PM7_COSMO_Area_square_ang 444.43

PM7_COSMO_Volue_cubic_ang 577.04

PM7_Electron_Affinity_ev -1.111

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 10.444

PM7_Global_Hardness_ev 5.222

PM7_Global_Softness_ev 0.19149751053236308

PM7_Chemical_Potential_ev -4.111

PM7_Electronigativity_ev 4.111

PM7_Back_Donation_Energy_ev -1.3055

PM7_Electrophilicity_ev 1.6181846993489084

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

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(CC4(C1)O)O)C)C)C(C=CC(C)C(C)C)C

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

InChI 1/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3

InChI_3D 1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,4,3,8,6,9,1,7,10,11,5,12,28,27,26,16,2,15,13,14,17,18,19,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;;s7;s9;;s2s6;s2s7;s8;s9s12;s10s13s15;s11s14;s5s12s18;s17;s18;;;;;s3s15s22;s4s23;s24s25s27;s16;s19;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:3.4748,.0023,0;3.4759,1.0071,0;4.8555,5.0105,0;4.6796,5.9949,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;6.0887,5.8748,0;5.5644,8.0485,0;4.1553,8.1686,0;4.0908,4.366,0;5.4442,6.6394,0;4.7998,7.404,0;-.5953,-1.6456,0;2.6025,.5011,0;3.9075,-.2483,0;5.3257,4.8405,0;4.2094,6.1648,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7064,5.5525,0;6.471,6.197,0;6.411,5.4924,0;5.8866,7.6662,0;5.2421,8.4308,0;5.9467,8.3707,0;4.5376,8.4908,0;3.773,7.8464,0;3.833,8.5509,0;3.7085,4.0437,0;5.8266,6.9616,0;4.4175,7.0817,0;-1.0876,-1.7334,0;3.0358,.2516,0;

Duplicates ChEBI17938

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17938.sdf

Formula	C₂₈H₄₆O₂
MW	414.67
InChIKey	KKCUYJKFHVZXJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.5256
PSA	40.46
MR	129.148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.46208
PM7_Total_Energy_ev	-4652.48987
PM7_Electronic_Energy_ev	-47554.53181
PM7_Dipole_Debye	3.09906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	1.111
PM7_COSMO_Area_square_ang	444.43
PM7_COSMO_Volue_cubic_ang	577.04
PM7_Electron_Affinity_ev	-1.111
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	10.444
PM7_Global_Hardness_ev	5.222
PM7_Global_Softness_ev	0.19149751053236308
PM7_Chemical_Potential_ev	-4.111
PM7_Electronigativity_ev	4.111
PM7_Back_Donation_Energy_ev	-1.3055
PM7_Electrophilicity_ev	1.6181846993489084
OPENEYE_Name	(3~{S},5~{R},9~{S},10~{R},13~{R},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(CC4(C1)O)O)C)C)C(C=CC(C)C(C)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
InChI	1/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3
InChI_3D	1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,4,3,8,6,9,1,7,10,11,5,12,28,27,26,16,2,15,13,14,17,18,19,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;;s7;s9;;s2s6;s2s7;s8;s9s12;s10s13s15;s11s14;s5s12s18;s17;s18;;;;;s3s15s22;s4s23;s24s25s27;s16;s19;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:3.4748,.0023,0;3.4759,1.0071,0;4.8555,5.0105,0;4.6796,5.9949,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;6.0887,5.8748,0;5.5644,8.0485,0;4.1553,8.1686,0;4.0908,4.366,0;5.4442,6.6394,0;4.7998,7.404,0;-.5953,-1.6456,0;2.6025,.5011,0;3.9075,-.2483,0;5.3257,4.8405,0;4.2094,6.1648,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7064,5.5525,0;6.471,6.197,0;6.411,5.4924,0;5.8866,7.6662,0;5.2421,8.4308,0;5.9467,8.3707,0;4.5376,8.4908,0;3.773,7.8464,0;3.833,8.5509,0;3.7085,4.0437,0;5.8266,6.9616,0;4.4175,7.0817,0;-1.0876,-1.7334,0;3.0358,.2516,0;
Duplicates	ChEBI17938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17938.sdf