CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191553 (105343)

Formula C₂₉H₄₆O₂

MW 426.68

InChIKey UKMCCFHULJHJNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 6.9798

PSA 37.3

MR 132.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.13839

PM7_Total_Energy_ev -4775.11508

PM7_Electronic_Energy_ev -49204.84068

PM7_Dipole_Debye 2.79342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 457.14

PM7_COSMO_Volue_cubic_ang 590.27

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 2.4303800074381043

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

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

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

InChI 1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3

InChI_3D 1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:22,24,25,23,20,21,26,4,5,9,7,10,8,11,12,6,1,29,27,28,2,17,16,15,14,3,13,18,19,31,30/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;;;s7;;s10;s8;s3;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s22;s4s16s23;s5s26;s24s25s28;d3;s17;s1;s4;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;s25;s26;s26;s27;s28;s29;s31;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;5.3388,4.437,0;5.163,5.4214,0;.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;7.2166,4.5367,0;3.9297,4.5571,0;6.0477,7.475,0;4.6386,7.5951,0;6.5721,5.3013,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;4.3402,-.4988,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;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;6.8343,4.2144,0;7.5989,4.8589,0;7.5388,4.1544,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;6.9544,5.6235,0;6.1898,4.9791,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;

Duplicates ChEBI191553

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191553.sdf

Formula	C₂₉H₄₆O₂
MW	426.68
InChIKey	UKMCCFHULJHJNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	6.9798
PSA	37.3
MR	132.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.13839
PM7_Total_Energy_ev	-4775.11508
PM7_Electronic_Energy_ev	-49204.84068
PM7_Dipole_Debye	2.79342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	457.14
PM7_COSMO_Volue_cubic_ang	590.27
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	2.4303800074381043
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C=CC(CC)C(C)C)C)C)C)O
Canonical_SMILES	CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3
InChI_3D	1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:22,24,25,23,20,21,26,4,5,9,7,10,8,11,12,6,1,29,27,28,2,17,16,15,14,3,13,18,19,31,30/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;;;s7;;s10;s8;s3;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s22;s4s16s23;s5s26;s24s25s28;d3;s17;s1;s4;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;s25;s26;s26;s27;s28;s29;s31;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;5.3388,4.437,0;5.163,5.4214,0;.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;7.2166,4.5367,0;3.9297,4.5571,0;6.0477,7.475,0;4.6386,7.5951,0;6.5721,5.3013,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;4.3402,-.4988,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;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;6.8343,4.2144,0;7.5989,4.8589,0;7.5388,4.1544,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;6.9544,5.6235,0;6.1898,4.9791,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;
Duplicates	ChEBI191553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191553.sdf