CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188989 (103267)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey VNYRYHUSEXFRBX-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 7

Unbranched_Chain 1

Chiral_Centers 10

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 1

XLogP3 0

XLogP 5.83

logP 5.6184

PSA 57.53

MR 125.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.38661

PM7_Total_Energy_ev -4825.75484

PM7_Electronic_Energy_ev -48954.7778

PM7_Dipole_Debye 5.74851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev 0.888

PM7_COSMO_Area_square_ang 440.61

PM7_COSMO_Volue_cubic_ang 568.36

PM7_Electron_Affinity_ev -0.888

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 10.721

PM7_Global_Hardness_ev 5.3605

PM7_Global_Softness_ev 0.18654976214905325

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.340125

PM7_Electrophilicity_ev 1.8658013478220314

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

SMILES C1(=O)CCC2(C(C1)CCC3C2CCC4(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[C@@H]2[C@]1(C)CCC(=O)C2)C)O)O)C

InChI 1/C27H46O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-25,29-30H,6-15H2,1-5H3

InChI_3D 1S/C27H46O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1

AuxInfo 1/0/N:21,22,20,18,19,5,6,9,7,2,8,4,10,23,3,25,24,11,1,12,15,13,14,26,27,16,17,28,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s9;s4s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22s23;s23;s24s26;d1;s26;s27;s2;s2;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;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;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;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;5.6201,5.655,0;4.8555,5.0105,0;-.8653,-.5013,0;6.2646,4.8903,0;4.211,5.7751,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;7.4716,6.5616,0;5.2978,6.0373,0;5.1777,4.6282,0;6.7568,4.9783,0;4.3809,6.2453,0;

Duplicates ChEBI188989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188989.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	VNYRYHUSEXFRBX-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	7
Unbranched_Chain	1
Chiral_Centers	10
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	1
XLogP3	0
XLogP	5.83
logP	5.6184
PSA	57.53
MR	125.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.38661
PM7_Total_Energy_ev	-4825.75484
PM7_Electronic_Energy_ev	-48954.7778
PM7_Dipole_Debye	5.74851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	0.888
PM7_COSMO_Area_square_ang	440.61
PM7_COSMO_Volue_cubic_ang	568.36
PM7_Electron_Affinity_ev	-0.888
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	10.721
PM7_Global_Hardness_ev	5.3605
PM7_Global_Softness_ev	0.18654976214905325
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.340125
PM7_Electrophilicity_ev	1.8658013478220314
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R})-2,3-dihydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)CCC3C2CCC4(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[C@@H]2[C@]1(C)CCC(=O)C2)C)O)O)C
InChI	1/C27H46O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-25,29-30H,6-15H2,1-5H3
InChI_3D	1S/C27H46O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
AuxInfo	1/0/N:21,22,20,18,19,5,6,9,7,2,8,4,10,23,3,25,24,11,1,12,15,13,14,26,27,16,17,28,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s9;s4s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22s23;s23;s24s26;d1;s26;s27;s2;s2;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;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;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;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;5.6201,5.655,0;4.8555,5.0105,0;-.8653,-.5013,0;6.2646,4.8903,0;4.211,5.7751,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;7.4716,6.5616,0;5.2978,6.0373,0;5.1777,4.6282,0;6.7568,4.9783,0;4.3809,6.2453,0;
Duplicates	ChEBI188989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188989.sdf