CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191941 (105655)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey VTNZQXZPUYPXFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.5385

PSA 57.53

MR 124.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.56099

PM7_Total_Energy_ev -4798.27766

PM7_Electronic_Energy_ev -47935.92772

PM7_Dipole_Debye 1.74568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev 1.111

PM7_COSMO_Area_square_ang 442.96

PM7_COSMO_Volue_cubic_ang 562.77

PM7_Electron_Affinity_ev -1.111

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -4.12

PM7_Electronigativity_ev 4.12

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 1.6224813611164213

OPENEYE_Name (2~{S})-2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C(=O)CCC(C)C)C)O)C)C)O

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

InChI 1/C27H44O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-22,24-25,28,30H,6,8-15H2,1-5H3

InChI_3D 1S/C27H44O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-22,24-25,28,30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1

AuxInfo 1/0/N:22,23,21,19,20,25,1,4,24,7,6,8,9,5,10,27,26,2,15,11,12,13,3,16,14,17,18,29,28,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s4;s6s11;s10s11;;s5s7;s10s14;s2s8s12;s9s13s14;s17;s18;;;;s3;s24;s3s14s21;s22s23s25;d3;s15;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.956,6.7575,0;5.7957,7.5661,0;5.163,5.4214,0;6.1474,5.5973,0;4.5742,3.7925,0;5.9716,6.5817,0;6.2793,4.0971,0;-.5953,-1.6456,0;7.8153,2.2074,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.2659,2.9853,0;.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;3.5474,4.2349,0;3.6075,4.9394,0;4.312,4.8794,0;7.0439,6.2653,0;6.8681,7.2497,0;7.4482,6.8454,0;6.288,7.654,0;5.3035,7.4782,0;5.7078,8.0583,0;5.0751,5.9136,0;4.6708,5.3335,0;6.6396,5.6852,0;6.2353,5.105,0;4.1919,3.4703,0;5.4794,6.4938,0;-1.0876,-1.7334,0;8.1378,2.5895,0;

Duplicates ChEBI191941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191941.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	VTNZQXZPUYPXFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.5385
PSA	57.53
MR	124.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.56099
PM7_Total_Energy_ev	-4798.27766
PM7_Electronic_Energy_ev	-47935.92772
PM7_Dipole_Debye	1.74568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	1.111
PM7_COSMO_Area_square_ang	442.96
PM7_COSMO_Volue_cubic_ang	562.77
PM7_Electron_Affinity_ev	-1.111
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-4.12
PM7_Electronigativity_ev	4.12
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	1.6224813611164213
OPENEYE_Name	(2~{S})-2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C(=O)CCC(C)C)C)O)C)C)O
Canonical_SMILES	CC(CCC(=O)[C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI	1/C27H44O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-22,24-25,28,30H,6,8-15H2,1-5H3
InChI_3D	1S/C27H44O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-22,24-25,28,30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1
AuxInfo	1/0/N:22,23,21,19,20,25,1,4,24,7,6,8,9,5,10,27,26,2,15,11,12,13,3,16,14,17,18,29,28,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s4;s6s11;s10s11;;s5s7;s10s14;s2s8s12;s9s13s14;s17;s18;;;;s3;s24;s3s14s21;s22s23s25;d3;s15;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.956,6.7575,0;5.7957,7.5661,0;5.163,5.4214,0;6.1474,5.5973,0;4.5742,3.7925,0;5.9716,6.5817,0;6.2793,4.0971,0;-.5953,-1.6456,0;7.8153,2.2074,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.2659,2.9853,0;.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;3.5474,4.2349,0;3.6075,4.9394,0;4.312,4.8794,0;7.0439,6.2653,0;6.8681,7.2497,0;7.4482,6.8454,0;6.288,7.654,0;5.3035,7.4782,0;5.7078,8.0583,0;5.0751,5.9136,0;4.6708,5.3335,0;6.6396,5.6852,0;6.2353,5.105,0;4.1919,3.4703,0;5.4794,6.4938,0;-1.0876,-1.7334,0;8.1378,2.5895,0;
Duplicates	ChEBI191941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191941.sdf