CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1294 (312)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey ISBSSBGEYIBVTO-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 8

Unbranched_Chain 2

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 5.05

logP 5.4744

PSA 60.69

MR 125.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.974

PM7_Total_Energy_ev -4825.33587

PM7_Electronic_Energy_ev -49248.9501

PM7_Dipole_Debye 4.22315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev 1.259

PM7_COSMO_Area_square_ang 442.96

PM7_COSMO_Volue_cubic_ang 564.59

PM7_Electron_Affinity_ev -1.259

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 10.51

PM7_Global_Hardness_ev 5.255

PM7_Global_Softness_ev 0.19029495718363462

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.31375

PM7_Electrophilicity_ev 1.5193164605137963

OPENEYE_Name (2~{R},3~{R})-2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-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]-6-methyl-heptane-2,3-diol

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

Canonical_SMILES CC(CC[C@H]([C@@]([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)(O)C)O)C

InChI 1/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3

InChI_3D 1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

AuxInfo 1/0/N:20,21,18,19,22,23,1,3,5,7,24,8,6,9,10,4,25,2,15,11,13,12,14,26,16,17,27,28,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;s23;s20s21s23;s24;s14s22s26;s15;s26;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;s22;s23;s23;s24;s24;s25;s26;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;6.9882,7.1351,0;8.2772,5.6059,0;3.9297,4.5571,0;6.8681,5.726,0;6.1034,5.0815,0;7.6327,6.3705,0;5.3388,4.437,0;4.5742,3.7925,0;-.5953,-1.6456,0;5.9833,3.6724,0;3.8096,3.148,0;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;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.6595,5.9281,0;7.8949,5.2836,0;8.5994,5.2235,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.5458,6.1083,0;7.1903,5.3437,0;6.4257,4.6992,0;5.7812,5.4638,0;8.015,6.6927,0;5.0166,4.8193,0;-1.0876,-1.7334,0;6.4755,3.7603,0;3.8975,2.6558,0;

Duplicates ChEBI1294;ChEBI190409_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1294.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	ISBSSBGEYIBVTO-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	8
Unbranched_Chain	2
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	5.05
logP	5.4744
PSA	60.69
MR	125.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.974
PM7_Total_Energy_ev	-4825.33587
PM7_Electronic_Energy_ev	-49248.9501
PM7_Dipole_Debye	4.22315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	1.259
PM7_COSMO_Area_square_ang	442.96
PM7_COSMO_Volue_cubic_ang	564.59
PM7_Electron_Affinity_ev	-1.259
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	10.51
PM7_Global_Hardness_ev	5.255
PM7_Global_Softness_ev	0.19029495718363462
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.31375
PM7_Electrophilicity_ev	1.5193164605137963
OPENEYE_Name	(2~{R},3~{R})-2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-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]-6-methyl-heptane-2,3-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)(C(CCC(C)C)O)O)C)C)O
Canonical_SMILES	CC(CC[C@H]([C@@]([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)(O)C)O)C
InChI	1/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3
InChI_3D	1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
AuxInfo	1/0/N:20,21,18,19,22,23,1,3,5,7,24,8,6,9,10,4,25,2,15,11,13,12,14,26,16,17,27,28,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;s23;s20s21s23;s24;s14s22s26;s15;s26;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;s22;s23;s23;s24;s24;s25;s26;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;6.9882,7.1351,0;8.2772,5.6059,0;3.9297,4.5571,0;6.8681,5.726,0;6.1034,5.0815,0;7.6327,6.3705,0;5.3388,4.437,0;4.5742,3.7925,0;-.5953,-1.6456,0;5.9833,3.6724,0;3.8096,3.148,0;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;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.6595,5.9281,0;7.8949,5.2836,0;8.5994,5.2235,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.5458,6.1083,0;7.1903,5.3437,0;6.4257,4.6992,0;5.7812,5.4638,0;8.015,6.6927,0;5.0166,4.8193,0;-1.0876,-1.7334,0;6.4755,3.7603,0;3.8975,2.6558,0;
Duplicates	ChEBI1294;ChEBI190409_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1294.sdf