CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188179 (102536)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey ZCLQYYLSPFQSHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.7975

PSA 77.76

MR 126.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.27957

PM7_Total_Energy_ev -5093.37794

PM7_Electronic_Energy_ev -51927.52148

PM7_Dipole_Debye 2.17368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 442.69

PM7_COSMO_Volue_cubic_ang 570.34

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 2.7629965420758102

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

SMILES C1=C2C3CCC(C3(CCC2(C4(CCC(CC4(C1=O)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=CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C

InChI 1/C27H44O4/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/h15,17-21,28,30-31H,6-14,16H2,1-5H3

InChI_3D 1S/C27H44O4/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/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,5,4,6,8,9,7,1,10,27,26,13,12,11,2,3,16,17,14,15,29,28,30,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s7;;s2s4;s5;s6s10;s2s7;s3s10;s9s11s12;s8s14s15;s16;s17;;;;;s23;s23;s12s20s24;s21s22s25;d3;s13;s14;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;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;4.3477,1.5084,0;5.2187,3.0279,0;;2.6012,1.5123,0;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;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;2.6036,-1.4989,0;-.5953,-1.6456,0;2.6042,.5123,0;.8716,.501,0;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;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;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;-1.0876,-1.7334,0;3.0379,.2636,0;.4383,.2515,0;

Duplicates ChEBI188179

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188179.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	ZCLQYYLSPFQSHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.7975
PSA	77.76
MR	126.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.27957
PM7_Total_Energy_ev	-5093.37794
PM7_Electronic_Energy_ev	-51927.52148
PM7_Dipole_Debye	2.17368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	442.69
PM7_COSMO_Volue_cubic_ang	570.34
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	2.7629965420758102
OPENEYE_Name	(3~{S},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES	C1=C2C3CCC(C3(CCC2(C4(CCC(CC4(C1=O)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=CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C
InChI	1/C27H44O4/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/h15,17-21,28,30-31H,6-14,16H2,1-5H3
InChI_3D	1S/C27H44O4/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/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,5,4,6,8,9,7,1,10,27,26,13,12,11,2,3,16,17,14,15,29,28,30,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s7;;s2s4;s5;s6s10;s2s7;s3s10;s9s11s12;s8s14s15;s16;s17;;;;;s23;s23;s12s20s24;s21s22s25;d3;s13;s14;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;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;4.3477,1.5084,0;5.2187,3.0279,0;;2.6012,1.5123,0;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;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;2.6036,-1.4989,0;-.5953,-1.6456,0;2.6042,.5123,0;.8716,.501,0;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;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;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;-1.0876,-1.7334,0;3.0379,.2636,0;.4383,.2515,0;
Duplicates	ChEBI188179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188179.sdf