CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193418 (106760)

Formula C₂₉H₅₀O

MW 414.71

InChIKey YQSCMUYRADBXNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.6

logP 7.5705

PSA 20.23

MR 131.589

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.73399

PM7_Total_Energy_ev -4534.26478

PM7_Electronic_Energy_ev -48092.3496

PM7_Dipole_Debye 1.95727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev 2.652

PM7_COSMO_Area_square_ang 454.7

PM7_COSMO_Volue_cubic_ang 592.68

PM7_Electron_Affinity_ev -2.652

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 12.632

PM7_Global_Hardness_ev 6.316

PM7_Global_Softness_ev 0.15832805573147563

PM7_Chemical_Potential_ev -3.664

PM7_Electronigativity_ev 3.664

PM7_Back_Donation_Energy_ev -1.579

PM7_Electrophilicity_ev 1.062768841038632

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-2-[(1~{S},2~{S},3~{R})-2-isopropyl-3-methyl-cyclopropyl]-1-methyl-ethyl]-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)CC5C(C5C(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](C[C@@H]1[C@H]([C@@H]1C)C(C)C)C)C)C

InChI 1/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3

InChI_3D 1S/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:25,26,24,21,22,23,1,2,5,3,6,4,8,7,27,9,29,28,15,10,18,11,16,14,12,13,17,19,20,30/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;;s15;s15s16;s6s9;s8s10s13;s7s12s14;s15;s19;s20;;;;s16;s14s24s27;s17s25s26;s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;/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;6.6922,7.0051,0;6.1935,6.1383,0;5.6904,7.0047,0;;1.7358,1.0056,0;4.349,2.5184,0;8.3374,6.4084,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.3999,8.553,0;5.2098,9.7124,0;4.8555,5.0105,0;4.0908,4.366,0;5.3845,8.7277,0;-.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;6.7787,7.4976,0;6.5772,5.8176,0;5.2208,6.8328,0;-.4925,.0863,0;8.1669,5.9384,0;8.8074,6.2379,0;8.5079,6.8785,0;.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;4.3125,9.0453,0;4.4873,8.0607,0;3.9076,8.4656,0;5.7021,9.7997,0;4.7175,9.625,0;5.1224,10.2047,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;5.8768,8.8151,0;-1.0876,-1.7334,0;

Duplicates ChEBI193418

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193418.sdf

Formula	C₂₉H₅₀O
MW	414.71
InChIKey	YQSCMUYRADBXNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.6
logP	7.5705
PSA	20.23
MR	131.589
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.73399
PM7_Total_Energy_ev	-4534.26478
PM7_Electronic_Energy_ev	-48092.3496
PM7_Dipole_Debye	1.95727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	2.652
PM7_COSMO_Area_square_ang	454.7
PM7_COSMO_Volue_cubic_ang	592.68
PM7_Electron_Affinity_ev	-2.652
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	12.632
PM7_Global_Hardness_ev	6.316
PM7_Global_Softness_ev	0.15832805573147563
PM7_Chemical_Potential_ev	-3.664
PM7_Electronigativity_ev	3.664
PM7_Back_Donation_Energy_ev	-1.579
PM7_Electrophilicity_ev	1.062768841038632
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-2-[(1~{S},2~{S},3~{R})-2-isopropyl-3-methyl-cyclopropyl]-1-methyl-ethyl]-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)CC5C(C5C(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](C[C@@H]1[C@H]([C@@H]1C)C(C)C)C)C)C
InChI	1/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3
InChI_3D	1S/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:25,26,24,21,22,23,1,2,5,3,6,4,8,7,27,9,29,28,15,10,18,11,16,14,12,13,17,19,20,30/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;;s15;s15s16;s6s9;s8s10s13;s7s12s14;s15;s19;s20;;;;s16;s14s24s27;s17s25s26;s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;/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;6.6922,7.0051,0;6.1935,6.1383,0;5.6904,7.0047,0;;1.7358,1.0056,0;4.349,2.5184,0;8.3374,6.4084,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.3999,8.553,0;5.2098,9.7124,0;4.8555,5.0105,0;4.0908,4.366,0;5.3845,8.7277,0;-.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;6.7787,7.4976,0;6.5772,5.8176,0;5.2208,6.8328,0;-.4925,.0863,0;8.1669,5.9384,0;8.8074,6.2379,0;8.5079,6.8785,0;.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;4.3125,9.0453,0;4.4873,8.0607,0;3.9076,8.4656,0;5.7021,9.7997,0;4.7175,9.625,0;5.1224,10.2047,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;5.8768,8.8151,0;-1.0876,-1.7334,0;
Duplicates	ChEBI193418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193418.sdf