CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187704_s0 (102110)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey JVKATXXFNVGWKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

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 6.18

logP 6.4237

PSA 40.46

MR 124.341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.43948

PM7_Total_Energy_ev -4502.40293

PM7_Electronic_Energy_ev -48032.12244

PM7_Dipole_Debye 3.69928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 398

PM7_COSMO_Volue_cubic_ang 554.73

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.0357481217545024

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

SMILES C1=CC2(CC(CCC2(C3C1=C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)O)O

Canonical_SMILES CC(CCC[C@H]([C@H]1CCC2=C3[C@@H](CC[C@@]12C)[C@@]1(C)CC[C@@H](C[C@@]1(C=C3)O)O)C)C

InChI 1/C27H44O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-20,22,24,28-29H,6-11,13-15,17H2,1-5H3

InChI_3D 1S/C27H44O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-20,22,24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,22-,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,6,5,8,1,7,9,10,2,11,27,26,14,3,13,4,12,16,17,15,28,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;;s7;s8;;s3s7;s6;s8s11;s2s11;s4s9s13;s10s12s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;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;/rC:3.4748,.0023,0;2.6037,-.4989,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;.4383,.2515,0;

Duplicates ChEBI187704_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187704_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187704_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187704_s0.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	JVKATXXFNVGWKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
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	6.18
logP	6.4237
PSA	40.46
MR	124.341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.43948
PM7_Total_Energy_ev	-4502.40293
PM7_Electronic_Energy_ev	-48032.12244
PM7_Dipole_Debye	3.69928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	398
PM7_COSMO_Volue_cubic_ang	554.73
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.0357481217545024
OPENEYE_Name	(3~{S},5~{S},9~{R},10~{R},13~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5-diol
SMILES	C1=CC2(CC(CCC2(C3C1=C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)O)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CCC2=C3[C@@H](CC[C@@]12C)[C@@]1(C)CC[C@@H](C[C@@]1(C=C3)O)O)C)C
InChI	1/C27H44O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-20,22,24,28-29H,6-11,13-15,17H2,1-5H3
InChI_3D	1S/C27H44O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-20,22,24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,22-,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,6,5,8,1,7,9,10,2,11,27,26,14,3,13,4,12,16,17,15,28,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;;s7;s8;;s3s7;s6;s8s11;s2s11;s4s9s13;s10s12s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;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;/rC:3.4748,.0023,0;2.6037,-.4989,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;.4383,.2515,0;
Duplicates	ChEBI187704_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187704_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187704_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187704_s0.sdf