CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19566 (7146)

Formula C₂₇H₄₄O₅

MW 448.64

InChIKey CRAPXAGGASWTPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.7683

PSA 97.99

MR 127.376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.25458

PM7_Total_Energy_ev -5388.81212

PM7_Electronic_Energy_ev -54500.03834

PM7_Dipole_Debye 2.51428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 449.79

PM7_COSMO_Volue_cubic_ang 586.29

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.781227694972184

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

SMILES C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CCC(CC4C1=O)O)C

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

InChI 1/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3

InChI_3D 1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:20,21,22,18,19,6,4,5,23,24,9,8,7,10,1,25,14,13,11,2,12,26,3,27,16,17,15,29,31,28,32,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;s2s4;s3s10;s5;s6s10;s2s7;s9s11s12;s8s13s15;s16;s17;;;;;s23;s13s20;s23s25;s21s22s24;d3;s14;s15;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s32;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.6549,0;6.3847,6.2994,0;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.5953,-1.6456,0;4.605,.5421,0;5.5,4.2458,0;7.7938,6.1793,0;3.9075,-.2483,0;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;6.5915,1.5054,0;6.0908,1.0061,0;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;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.9423,5.2726,0;5.2978,6.0373,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;4.5332,5.3928,0;-1.0876,-1.7334,0;5.0878,.4119,0;5.9922,4.3338,0;8.286,6.2672,0;

Duplicates ChEBI19566

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19566.sdf

Formula	C₂₇H₄₄O₅
MW	448.64
InChIKey	CRAPXAGGASWTPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.7683
PSA	97.99
MR	127.376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.25458
PM7_Total_Energy_ev	-5388.81212
PM7_Electronic_Energy_ev	-54500.03834
PM7_Dipole_Debye	2.51428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	449.79
PM7_COSMO_Volue_cubic_ang	586.29
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.781227694972184
OPENEYE_Name	(3~{S},5~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{S},2~{R})-2,5-dihydroxy-1,5-dimethyl-hexyl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CCC(CC4C1=O)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C
InChI	1/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3
InChI_3D	1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:20,21,22,18,19,6,4,5,23,24,9,8,7,10,1,25,14,13,11,2,12,26,3,27,16,17,15,29,31,28,32,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;s2s4;s3s10;s5;s6s10;s2s7;s9s11s12;s8s13s15;s16;s17;;;;;s23;s13s20;s23s25;s21s22s24;d3;s14;s15;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s32;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.6549,0;6.3847,6.2994,0;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.5953,-1.6456,0;4.605,.5421,0;5.5,4.2458,0;7.7938,6.1793,0;3.9075,-.2483,0;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;6.5915,1.5054,0;6.0908,1.0061,0;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;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.9423,5.2726,0;5.2978,6.0373,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;4.5332,5.3928,0;-1.0876,-1.7334,0;5.0878,.4119,0;5.9922,4.3338,0;8.286,6.2672,0;
Duplicates	ChEBI19566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19566.sdf