CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188991 (103269)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey LEBLEEMZTVYEMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.7974

PSA 74.6

MR 125.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.22321

PM7_Total_Energy_ev -5093.89425

PM7_Electronic_Energy_ev -50990.07366

PM7_Dipole_Debye 6.42209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev 0.645

PM7_COSMO_Area_square_ang 444.36

PM7_COSMO_Volue_cubic_ang 573.81

PM7_Electron_Affinity_ev -0.645

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 2.0149432544604524

OPENEYE_Name (5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R})-2,3-dihydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione

SMILES C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C)C(C(CC(C)C)O)O)C)C

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

InChI 1/C27H44O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-22,24-25,30-31H,6-14H2,1-5H3

InChI_3D 1S/C27H44O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-22,24-25,30-31H,6-14H2,1-5H3/t16-,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,20,19,18,9,7,3,8,6,10,23,4,5,25,24,1,12,15,13,14,11,2,26,27,17,16,28,29,30,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;;;s7;s8;s2s4;s5;s7s12;s8s12;s9;s6s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22s23;s23;s24s26;d1;d2;s26;s27;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;s25;s26;s27;s30;s31;/rC:;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.6282,5.3708,0;2.1574,6.6598,0;4.0908,4.366,0;1.3928,6.0153,0;2.8019,5.8952,0;3.4464,5.1306,0;-.8653,-.5013,0;2.6036,-1.4989,0;3.5665,6.5397,0;4.211,5.7751,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.1306,7.1022,0;.366,6.4577,0;.426,7.1623,0;.9504,4.9885,0;.3059,5.7532,0;.2458,5.0486,0;2.5397,6.9821,0;1.8351,7.0421,0;3.7085,4.0437,0;1.715,5.633,0;2.4196,5.573,0;3.0641,4.8083,0;3.4786,7.0319,0;4.1231,6.2673,0;

Duplicates ChEBI188991

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188991.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	LEBLEEMZTVYEMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.7974
PSA	74.6
MR	125.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.22321
PM7_Total_Energy_ev	-5093.89425
PM7_Electronic_Energy_ev	-50990.07366
PM7_Dipole_Debye	6.42209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	0.645
PM7_COSMO_Area_square_ang	444.36
PM7_COSMO_Volue_cubic_ang	573.81
PM7_Electron_Affinity_ev	-0.645
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	2.0149432544604524
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R})-2,3-dihydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione
SMILES	C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C)C(C(CC(C)C)O)O)C)C
Canonical_SMILES	CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C)O)O)C
InChI	1/C27H44O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-22,24-25,30-31H,6-14H2,1-5H3
InChI_3D	1S/C27H44O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-22,24-25,30-31H,6-14H2,1-5H3/t16-,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,20,19,18,9,7,3,8,6,10,23,4,5,25,24,1,12,15,13,14,11,2,26,27,17,16,28,29,30,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;;;s7;s8;s2s4;s5;s7s12;s8s12;s9;s6s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22s23;s23;s24s26;d1;d2;s26;s27;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;s25;s26;s27;s30;s31;/rC:;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.6282,5.3708,0;2.1574,6.6598,0;4.0908,4.366,0;1.3928,6.0153,0;2.8019,5.8952,0;3.4464,5.1306,0;-.8653,-.5013,0;2.6036,-1.4989,0;3.5665,6.5397,0;4.211,5.7751,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.1306,7.1022,0;.366,6.4577,0;.426,7.1623,0;.9504,4.9885,0;.3059,5.7532,0;.2458,5.0486,0;2.5397,6.9821,0;1.8351,7.0421,0;3.7085,4.0437,0;1.715,5.633,0;2.4196,5.573,0;3.0641,4.8083,0;3.4786,7.0319,0;4.1231,6.2673,0;
Duplicates	ChEBI188991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188991.sdf