CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187107 (101553)

Formula C₂₄H₄₂O₂

MW 362.59

InChIKey ACKIMFUPMAASSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 9

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 6.07

logP 5.4148

PSA 40.46

MR 110.83

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.18233

PM7_Total_Energy_ev -4107.54364

PM7_Electronic_Energy_ev -40480.04849

PM7_Dipole_Debye 3.5482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev 2.93

PM7_COSMO_Area_square_ang 388.98

PM7_COSMO_Volue_cubic_ang 499.71

PM7_Electron_Affinity_ev -2.93

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 12.941

PM7_Global_Hardness_ev 6.4705

PM7_Global_Softness_ev 0.15454756201220926

PM7_Chemical_Potential_ev -3.5405

PM7_Electronigativity_ev 3.5405

PM7_Back_Donation_Energy_ev -1.617625

PM7_Electrophilicity_ev 0.9686376825593076

OPENEYE_Name (3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-4-hydroxy-1-methyl-butyl]-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)CCCO

Canonical_SMILES OCCC[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

InChI 1/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3

InChI_3D 1S/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:20,18,19,21,22,1,2,5,3,6,4,8,7,23,9,24,10,15,11,14,12,13,16,17,26,25/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;s21;s21;s14s20s22;s15;s23;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;s22;s22;s23;s23;s24;s25;s26;/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;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;-.5953,-1.6456,0;7.1493,6.9439,0;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;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.0614,7.4361,0;

Duplicates ChEBI187107

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187107.sdf

Formula	C₂₄H₄₂O₂
MW	362.59
InChIKey	ACKIMFUPMAASSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	9
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	6.07
logP	5.4148
PSA	40.46
MR	110.83
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.18233
PM7_Total_Energy_ev	-4107.54364
PM7_Electronic_Energy_ev	-40480.04849
PM7_Dipole_Debye	3.5482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	2.93
PM7_COSMO_Area_square_ang	388.98
PM7_COSMO_Volue_cubic_ang	499.71
PM7_Electron_Affinity_ev	-2.93
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	12.941
PM7_Global_Hardness_ev	6.4705
PM7_Global_Softness_ev	0.15454756201220926
PM7_Chemical_Potential_ev	-3.5405
PM7_Electronigativity_ev	3.5405
PM7_Back_Donation_Energy_ev	-1.617625
PM7_Electrophilicity_ev	0.9686376825593076
OPENEYE_Name	(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-4-hydroxy-1-methyl-butyl]-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)CCCO
Canonical_SMILES	OCCC[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
InChI	1/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3
InChI_3D	1S/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:20,18,19,21,22,1,2,5,3,6,4,8,7,23,9,24,10,15,11,14,12,13,16,17,26,25/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;s21;s21;s14s20s22;s15;s23;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;s22;s22;s23;s23;s24;s25;s26;/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;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;-.5953,-1.6456,0;7.1493,6.9439,0;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;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.0614,7.4361,0;
Duplicates	ChEBI187107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187107.sdf