CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192717_s0 (106271)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey USURYVONRGTVIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 9

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 5.46

logP 5.6795

PSA 60.69

MR 125.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.34942

PM7_Total_Energy_ev -4825.0274

PM7_Electronic_Energy_ev -47409.62111

PM7_Dipole_Debye 4.4419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev 1.242

PM7_COSMO_Area_square_ang 453.82

PM7_COSMO_Volue_cubic_ang 569.16

PM7_Electron_Affinity_ev -1.242

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 10.457

PM7_Global_Hardness_ev 5.2285

PM7_Global_Softness_ev 0.1912594434350196

PM7_Chemical_Potential_ev -3.9865

PM7_Electronigativity_ev 3.9865

PM7_Back_Donation_Energy_ev -1.307125

PM7_Electrophilicity_ev 1.5197649660514487

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

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

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC[C@@H](C(O)O)C)C)C)C1)C

InChI 1/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-25,28-30H,5-7,9-16H2,1-4H3

InChI_3D 1S/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-25,28-30H,5-7,9-16H2,1-4H3/t17-,18+,20+,21-,22-,23+,24-,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,18,19,22,23,24,1,3,7,5,8,6,9,10,4,25,26,2,15,11,14,13,12,27,16,17,28,29,30/E:(29,30)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s22;s22;s14s20s23;s21s24;s26;s15;s27;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;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;4.17,7.3753,0;3.2852,5.3217,0;3.9297,4.5571,0;4.0499,5.9662,0;4.5742,3.7925,0;4.8145,6.6107,0;5.5791,7.2552,0;-.5953,-1.6456,0;6.2236,6.4906,0;6.3437,7.8997,0;2.6036,-.9989,0;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;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;2.963,5.7041,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;3.7276,6.3485,0;4.3721,5.5839,0;4.1919,3.4703,0;5.1367,6.2284,0;5.2568,7.6375,0;-1.0876,-1.7334,0;6.7158,6.5785,0;6.8139,7.7297,0;

Duplicates ChEBI192717_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192717_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192717_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192717_s0.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	USURYVONRGTVIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	9
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	5.46
logP	5.6795
PSA	60.69
MR	125.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.34942
PM7_Total_Energy_ev	-4825.0274
PM7_Electronic_Energy_ev	-47409.62111
PM7_Dipole_Debye	4.4419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	1.242
PM7_COSMO_Area_square_ang	453.82
PM7_COSMO_Volue_cubic_ang	569.16
PM7_Electron_Affinity_ev	-1.242
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	10.457
PM7_Global_Hardness_ev	5.2285
PM7_Global_Softness_ev	0.1912594434350196
PM7_Chemical_Potential_ev	-3.9865
PM7_Electronigativity_ev	3.9865
PM7_Back_Donation_Energy_ev	-1.307125
PM7_Electrophilicity_ev	1.5197649660514487
OPENEYE_Name	(2~{S},6~{R})-6-[(3~{S},8~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptane-1,1-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C(O)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC[C@@H](C(O)O)C)C)C)C1)C
InChI	1/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-25,28-30H,5-7,9-16H2,1-4H3
InChI_3D	1S/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-25,28-30H,5-7,9-16H2,1-4H3/t17-,18+,20+,21-,22-,23+,24-,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,18,19,22,23,24,1,3,7,5,8,6,9,10,4,25,26,2,15,11,14,13,12,27,16,17,28,29,30/E:(29,30)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s22;s22;s14s20s23;s21s24;s26;s15;s27;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;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;4.17,7.3753,0;3.2852,5.3217,0;3.9297,4.5571,0;4.0499,5.9662,0;4.5742,3.7925,0;4.8145,6.6107,0;5.5791,7.2552,0;-.5953,-1.6456,0;6.2236,6.4906,0;6.3437,7.8997,0;2.6036,-.9989,0;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;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;2.963,5.7041,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;3.7276,6.3485,0;4.3721,5.5839,0;4.1919,3.4703,0;5.1367,6.2284,0;5.2568,7.6375,0;-1.0876,-1.7334,0;6.7158,6.5785,0;6.8139,7.7297,0;
Duplicates	ChEBI192717_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192717_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192717_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192717_s0.sdf