CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191496_s0 (105293)

Formula C₂₉H₅₀O₃

MW 446.71

InChIKey NZSAHCYFUVNLPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 5.9664

PSA 60.69

MR 135.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.54663

PM7_Total_Energy_ev -5124.62375

PM7_Electronic_Energy_ev -55701.40476

PM7_Dipole_Debye 1.17525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 459.2

PM7_COSMO_Volue_cubic_ang 611.45

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 10.457

PM7_Global_Hardness_ev 5.2285

PM7_Global_Softness_ev 0.1912594434350196

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.307125

PM7_Electrophilicity_ev 1.8644582815339008

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)C(CC(CC)C(C)C)O)C)C)O

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

InChI 1/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3

InChI_3D 1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19-,21-,22-,23+,24-,25-,26+,27-,28-,29-/m0/s1

AuxInfo 1/0/N:20,22,23,21,18,19,24,6,4,7,5,8,9,25,3,1,27,26,28,2,15,14,12,11,29,10,13,16,17,31,32,30/E:(2,3)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s6;s3s7;s2s8s11;s9s12s14;s16;s17;;;;;s20;;s14s21;s22s23;s24s25s27;s25s26;s10;s15;s29;s1;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;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.9882,7.1351,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;5.3388,4.437,0;3.8155,-.9379,0;-.5953,-1.6456,0;5.9833,3.6724,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.6659,7.5174,0;7.3104,6.7528,0;7.3705,7.4573,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;6.5458,6.1083,0;5.9013,6.8729,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;5.0166,4.8193,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;6.4755,3.7603,0;

Duplicates ChEBI191496_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191496_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191496_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191496_s0.sdf

Formula	C₂₉H₅₀O₃
MW	446.71
InChIKey	NZSAHCYFUVNLPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	5.9664
PSA	60.69
MR	135.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.54663
PM7_Total_Energy_ev	-5124.62375
PM7_Electronic_Energy_ev	-55701.40476
PM7_Dipole_Debye	1.17525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	459.2
PM7_COSMO_Volue_cubic_ang	611.45
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	10.457
PM7_Global_Hardness_ev	5.2285
PM7_Global_Softness_ev	0.1912594434350196
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.307125
PM7_Electrophilicity_ev	1.8644582815339008
OPENEYE_Name	(3~{S},7~{S},8~{S},9~{S},10~{R},13~{S},14~{R},17~{S})-17-[(1~{S},2~{S},4~{S})-4-ethyl-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)C(CC(CC)C(C)C)O)C)C)O
Canonical_SMILES	CC[C@H](C(C)C)C[C@@H]([C@H]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)O
InChI	1/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3
InChI_3D	1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19-,21-,22-,23+,24-,25-,26+,27-,28-,29-/m0/s1
AuxInfo	1/0/N:20,22,23,21,18,19,24,6,4,7,5,8,9,25,3,1,27,26,28,2,15,14,12,11,29,10,13,16,17,31,32,30/E:(2,3)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s6;s3s7;s2s8s11;s9s12s14;s16;s17;;;;;s20;;s14s21;s22s23;s24s25s27;s25s26;s10;s15;s29;s1;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;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.9882,7.1351,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;5.3388,4.437,0;3.8155,-.9379,0;-.5953,-1.6456,0;5.9833,3.6724,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.6659,7.5174,0;7.3104,6.7528,0;7.3705,7.4573,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;6.5458,6.1083,0;5.9013,6.8729,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;5.0166,4.8193,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;6.4755,3.7603,0;
Duplicates	ChEBI191496_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191496_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191496_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191496_s0.sdf