CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188069_s0 (102437)

Formula C₂₉H₄₈O₃

MW 444.7

InChIKey WLNWTSOEOWZEGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 7.413

PSA 49.69

MR 135.45

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.31225

PM7_Total_Energy_ev -5094.31079

PM7_Electronic_Energy_ev -52683.01085

PM7_Dipole_Debye 3.147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 0.719

PM7_COSMO_Area_square_ang 471.26

PM7_COSMO_Volue_cubic_ang 610.29

PM7_Electron_Affinity_ev -0.719

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 9.875

PM7_Global_Hardness_ev 4.9375

PM7_Global_Softness_ev 0.20253164556962025

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.234375

PM7_Electrophilicity_ev 1.8021004810126582

OPENEYE_Name (3~{S},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R},4~{R})-4-hydroperoxy-4-isopropyl-1-methyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C=C)(C(C)C)OO)C)C)O

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

InChI 1/C29H48O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3

InChI_3D 1S/C29H48O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25-,26-,27+,28-,29-/m1/s1

AuxInfo 1/0/N:3,23,24,22,20,21,4,1,5,9,7,25,10,8,11,12,26,6,28,27,2,17,13,16,15,14,18,19,29,30,31,32/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s25;s16s22s25;s23s24;s4s26s28;s17;;s29s31;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;.9357,5.7818,0;1.8761,5.4419,0;3.4748,.0023,0;.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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;2.7609,7.4955,0;1.3518,7.6156,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6407,6.0864,0;-.5953,-1.6456,0;4.3458,6.3909,0;3.4054,6.7308,0;2.6036,-.9989,0;.5534,5.4596,0;.8478,6.274,0;1.9641,4.9497,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;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;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.0831,7.1132,0;2.4386,7.8778,0;3.1432,7.8177,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;4.312,4.8794,0;3.5474,4.2349,0;2.9029,4.9995,0;3.6675,5.644,0;4.1919,3.4703,0;1.614,6.5287,0;-1.0876,-1.7334,0;4.7281,6.7132,0;

Duplicates ChEBI188069_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188069_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188069_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188069_s0.sdf

Formula	C₂₉H₄₈O₃
MW	444.7
InChIKey	WLNWTSOEOWZEGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	7.413
PSA	49.69
MR	135.45
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.31225
PM7_Total_Energy_ev	-5094.31079
PM7_Electronic_Energy_ev	-52683.01085
PM7_Dipole_Debye	3.147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	0.719
PM7_COSMO_Area_square_ang	471.26
PM7_COSMO_Volue_cubic_ang	610.29
PM7_Electron_Affinity_ev	-0.719
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	9.875
PM7_Global_Hardness_ev	4.9375
PM7_Global_Softness_ev	0.20253164556962025
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.234375
PM7_Electrophilicity_ev	1.8021004810126582
OPENEYE_Name	(3~{S},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R},4~{R})-4-hydroperoxy-4-isopropyl-1-methyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C=C)(C(C)C)OO)C)C)O
Canonical_SMILES	OO[C@@](C(C)C)(CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C=C
InChI	1/C29H48O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3
InChI_3D	1S/C29H48O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25-,26-,27+,28-,29-/m1/s1
AuxInfo	1/0/N:3,23,24,22,20,21,4,1,5,9,7,25,10,8,11,12,26,6,28,27,2,17,13,16,15,14,18,19,29,30,31,32/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s25;s16s22s25;s23s24;s4s26s28;s17;;s29s31;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;.9357,5.7818,0;1.8761,5.4419,0;3.4748,.0023,0;.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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;2.7609,7.4955,0;1.3518,7.6156,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6407,6.0864,0;-.5953,-1.6456,0;4.3458,6.3909,0;3.4054,6.7308,0;2.6036,-.9989,0;.5534,5.4596,0;.8478,6.274,0;1.9641,4.9497,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;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;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.0831,7.1132,0;2.4386,7.8778,0;3.1432,7.8177,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;4.312,4.8794,0;3.5474,4.2349,0;2.9029,4.9995,0;3.6675,5.644,0;4.1919,3.4703,0;1.614,6.5287,0;-1.0876,-1.7334,0;4.7281,6.7132,0;
Duplicates	ChEBI188069_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188069_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188069_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188069_s0.sdf