CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188465 (102774)

Formula C₂₇H₄₈O₂

MW 404.67

InChIKey IPYACDRNRIVGLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

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 7.35

logP 6.4394

PSA 40.46

MR 125.251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.02243

PM7_Total_Energy_ev -4557.54946

PM7_Electronic_Energy_ev -46539.1285

PM7_Dipole_Debye 2.66403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev 2.929

PM7_COSMO_Area_square_ang 445.32

PM7_COSMO_Volue_cubic_ang 564.76

PM7_Electron_Affinity_ev -2.929

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 12.926

PM7_Global_Hardness_ev 6.463

PM7_Global_Softness_ev 0.1547269070091289

PM7_Chemical_Potential_ev -3.534

PM7_Electronigativity_ev 3.534

PM7_Back_Donation_Energy_ev -1.61575

PM7_Electrophilicity_ev 0.9662042395172521

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

SMILES C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)C(CCC(C)C)O

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

InChI 1/C27H48O2/c1-17(2)6-11-25(29)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/h17-25,28-29H,6-16H2,1-5H3

InChI_3D 1S/C27H48O2/c1-17(2)6-11-25(29)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/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

AuxInfo 1/0/N:21,22,20,18,19,23,1,2,5,3,24,6,4,8,7,9,26,25,10,15,11,14,12,13,27,16,17,28,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;s23;s14s20;s21s22s23;s24s25;s15;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;/rC: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;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;6.3847,6.2994,0;5.6201,5.6549,0;4.0908,4.366,0;7.1493,6.9439,0;4.8555,5.0105,0;-.5953,-1.6456,0;5.5,4.2458,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.7069,5.9171,0;6.0625,6.6817,0;5.9423,5.2726,0;5.2978,6.0373,0;3.7085,4.0437,0;6.8271,7.3262,0;4.5332,5.3928,0;-1.0876,-1.7334,0;5.9922,4.3338,0;

Duplicates ChEBI188465

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188465.sdf

Formula	C₂₇H₄₈O₂
MW	404.67
InChIKey	IPYACDRNRIVGLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
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	7.35
logP	6.4394
PSA	40.46
MR	125.251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.02243
PM7_Total_Energy_ev	-4557.54946
PM7_Electronic_Energy_ev	-46539.1285
PM7_Dipole_Debye	2.66403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	2.929
PM7_COSMO_Area_square_ang	445.32
PM7_COSMO_Volue_cubic_ang	564.76
PM7_Electron_Affinity_ev	-2.929
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	12.926
PM7_Global_Hardness_ev	6.463
PM7_Global_Softness_ev	0.1547269070091289
PM7_Chemical_Potential_ev	-3.534
PM7_Electronigativity_ev	3.534
PM7_Back_Donation_Energy_ev	-1.61575
PM7_Electrophilicity_ev	0.9662042395172521
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)C(CCC(C)C)O
Canonical_SMILES	CC(CC[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)O)C
InChI	1/C27H48O2/c1-17(2)6-11-25(29)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/h17-25,28-29H,6-16H2,1-5H3
InChI_3D	1S/C27H48O2/c1-17(2)6-11-25(29)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/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:21,22,20,18,19,23,1,2,5,3,24,6,4,8,7,9,26,25,10,15,11,14,12,13,27,16,17,28,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;s23;s14s20;s21s22s23;s24s25;s15;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;/rC: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;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;6.3847,6.2994,0;5.6201,5.6549,0;4.0908,4.366,0;7.1493,6.9439,0;4.8555,5.0105,0;-.5953,-1.6456,0;5.5,4.2458,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.7069,5.9171,0;6.0625,6.6817,0;5.9423,5.2726,0;5.2978,6.0373,0;3.7085,4.0437,0;6.8271,7.3262,0;4.5332,5.3928,0;-1.0876,-1.7334,0;5.9922,4.3338,0;
Duplicates	ChEBI188465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188465.sdf