CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186670 (101173)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey FXFASFPKXQZSRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 6.6476

PSA 37.3

MR 124.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.66486

PM7_Total_Energy_ev -4530.46436

PM7_Electronic_Energy_ev -45363.3621

PM7_Dipole_Debye 3.70398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 441.69

PM7_COSMO_Volue_cubic_ang 556.35

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 10.692

PM7_Global_Hardness_ev 5.346

PM7_Global_Softness_ev 0.18705574261129818

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.3365

PM7_Electrophilicity_ev 1.870443696221474

OPENEYE_Name (6~{R})-6-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-one

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)C(C)C

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

InChI 1/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-24,28H,6-16H2,1-5H3

InChI_3D 1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,23,19,20,25,2,3,6,4,24,7,5,9,8,10,26,27,11,16,12,15,13,14,1,17,18,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;;;s1;s24;s1s21s22;s15s23s25;d1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.1933,7.4597,0;6.033,8.2683,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;7.3251,5.9595,0;-.5953,-1.6456,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;7.1054,7.9519,0;7.2812,6.9675,0;7.6855,7.5476,0;6.5252,8.3562,0;5.5408,8.1804,0;5.9451,8.7605,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;4.5332,5.3928,0;5.1777,4.6282,0;5.7167,7.1959,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI186670

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186670.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	FXFASFPKXQZSRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	6.6476
PSA	37.3
MR	124.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.66486
PM7_Total_Energy_ev	-4530.46436
PM7_Electronic_Energy_ev	-45363.3621
PM7_Dipole_Debye	3.70398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	441.69
PM7_COSMO_Volue_cubic_ang	556.35
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	10.692
PM7_Global_Hardness_ev	5.346
PM7_Global_Softness_ev	0.18705574261129818
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.3365
PM7_Electrophilicity_ev	1.870443696221474
OPENEYE_Name	(6~{R})-6-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-one
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)C(C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)C(C)C)C)C)C
InChI	1/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-24,28H,6-16H2,1-5H3
InChI_3D	1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,23,19,20,25,2,3,6,4,24,7,5,9,8,10,26,27,11,16,12,15,13,14,1,17,18,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;;;s1;s24;s1s21s22;s15s23s25;d1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.1933,7.4597,0;6.033,8.2683,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;7.3251,5.9595,0;-.5953,-1.6456,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;7.1054,7.9519,0;7.2812,6.9675,0;7.6855,7.5476,0;6.5252,8.3562,0;5.5408,8.1804,0;5.9451,8.7605,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;4.5332,5.3928,0;5.1777,4.6282,0;5.7167,7.1959,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI186670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186670.sdf