CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37640 (12136)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey ZNCHPOYZMVVJCK-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 10

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 5.1

logP 5.3303

PSA 60.69

MR 125.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.05804

PM7_Total_Energy_ev -4825.16996

PM7_Electronic_Energy_ev -48381.10305

PM7_Dipole_Debye 1.27879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 448.34

PM7_COSMO_Volue_cubic_ang 566.84

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 1.9020670149823455

OPENEYE_Name (3~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{S})-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(C(C)C)O)C)C)O

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

InChI 1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3

InChI_3D 1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,6,4,24,7,5,8,9,3,1,26,25,2,15,14,12,11,27,10,13,16,17,29,30,28/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s6;s3s7;s2s8s11;s9s12s14;s16;s17;;;;;s23;s14s20s23;s21s22;s24s26;s10;s15;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;.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;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;8.2772,5.6059,0;8.3973,7.015,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;3.8155,-.9379,0;-.5953,-1.6456,0;6.2236,6.4906,0;2.6036,-.9989,0;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;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;7.3104,6.7528,0;7.1903,5.3437,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;5.7314,6.4027,0;

Duplicates ChEBI37640;ChEBI50517_s0;ChEBI50518;ChEBI137805_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37640.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	ZNCHPOYZMVVJCK-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	10
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	5.1
logP	5.3303
PSA	60.69
MR	125.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.05804
PM7_Total_Energy_ev	-4825.16996
PM7_Electronic_Energy_ev	-48381.10305
PM7_Dipole_Debye	1.27879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	448.34
PM7_COSMO_Volue_cubic_ang	566.84
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	1.9020670149823455
OPENEYE_Name	(3~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{S})-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(C(C)C)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)O)C1)C
InChI	1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3
InChI_3D	1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,6,4,24,7,5,8,9,3,1,26,25,2,15,14,12,11,27,10,13,16,17,29,30,28/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s6;s3s7;s2s8s11;s9s12s14;s16;s17;;;;;s23;s14s20s23;s21s22;s24s26;s10;s15;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;.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;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;8.2772,5.6059,0;8.3973,7.015,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;3.8155,-.9379,0;-.5953,-1.6456,0;6.2236,6.4906,0;2.6036,-.9989,0;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;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;7.3104,6.7528,0;7.1903,5.3437,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;5.7314,6.4027,0;
Duplicates	ChEBI37640;ChEBI50517_s0;ChEBI50518;ChEBI137805_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37640.sdf