CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185918 (100502)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey GOMPWPOKPPQMCD-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 9

Unbranched_Chain 3

Chiral_Centers 9

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 4.72

logP 4.5893

PSA 80.92

MR 127.176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.67556

PM7_Total_Energy_ev -5120.38864

PM7_Electronic_Energy_ev -52968.97739

PM7_Dipole_Debye 6.5718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.549

PM7_COSMO_Area_square_ang 446.45

PM7_COSMO_Volue_cubic_ang 576.26

PM7_Electron_Affinity_ev -0.549

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.115

PM7_Global_Hardness_ev 5.0575

PM7_Global_Softness_ev 0.1977261492832427

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.264375

PM7_Electrophilicity_ev 2.0095474295600595

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

SMILES C1=C2C3CCC(C3(CCC2(C4(CCC(CC4(C1O)O)O)C)O)C)C(C)CCCC(C)C

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

InChI 1/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3

InChI_3D 1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,4,3,5,7,8,6,1,9,27,26,13,12,11,2,10,15,16,14,17,29,28,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1;s2s3;s4;s5s9;s2s6;s8s11s12;s7s14;s9s10s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s10;s13;s14;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;3.4743,3.0237,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;5.2187,3.0279,0;;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;3.7278,-1.8401,0;-.5953,-1.6456,0;2.6042,.5123,0;1.7351,-1.75,0;3.9075,-.2483,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;2.2824,-.882,0;3.9151,1.7591,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;3.5565,-2.3099,0;-1.0876,-1.7334,0;3.0379,.2636,0;2.1678,-2.0005,0;

Duplicates ChEBI185918

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185918.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	GOMPWPOKPPQMCD-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	9
Unbranched_Chain	3
Chiral_Centers	9
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	4.72
logP	4.5893
PSA	80.92
MR	127.176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.67556
PM7_Total_Energy_ev	-5120.38864
PM7_Electronic_Energy_ev	-52968.97739
PM7_Dipole_Debye	6.5718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.549
PM7_COSMO_Area_square_ang	446.45
PM7_COSMO_Volue_cubic_ang	576.26
PM7_Electron_Affinity_ev	-0.549
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.115
PM7_Global_Hardness_ev	5.0575
PM7_Global_Softness_ev	0.1977261492832427
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.264375
PM7_Electrophilicity_ev	2.0095474295600595
OPENEYE_Name	(3~{S},5~{R},6~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
SMILES	C1=C2C3CCC(C3(CCC2(C4(CCC(CC4(C1O)O)O)C)O)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C2=C[C@@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)O)C)C
InChI	1/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3
InChI_3D	1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,4,3,5,7,8,6,1,9,27,26,13,12,11,2,10,15,16,14,17,29,28,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1;s2s3;s4;s5s9;s2s6;s8s11s12;s7s14;s9s10s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s10;s13;s14;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;3.4743,3.0237,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;5.2187,3.0279,0;;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;3.7278,-1.8401,0;-.5953,-1.6456,0;2.6042,.5123,0;1.7351,-1.75,0;3.9075,-.2483,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;2.2824,-.882,0;3.9151,1.7591,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;3.5565,-2.3099,0;-1.0876,-1.7334,0;3.0379,.2636,0;2.1678,-2.0005,0;
Duplicates	ChEBI185918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185918.sdf