CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182733 (97723)

Formula C₃₀H₄₈O₆

MW 504.71

InChIKey KHPHCSMHVCKXMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.82

logP 6.098

PSA 78.9

MR 141.203

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.98519

PM7_Total_Energy_ev -6107.89662

PM7_Electronic_Energy_ev -63593.12353

PM7_Dipole_Debye 2.40654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev 0.991

PM7_COSMO_Area_square_ang 526.64

PM7_COSMO_Volue_cubic_ang 660.84

PM7_Electron_Affinity_ev -0.991

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 11.259

PM7_Global_Hardness_ev 5.6295

PM7_Global_Softness_ev 0.17763566924238386

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.407375

PM7_Electrophilicity_ev 1.9109763078426147

OPENEYE_Name [(4~{R})-4-[(3~{R},5~{R},6~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6-diacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentyl] acetate

SMILES C(=O)(C)OC1CCC2(C3CCC4(C(C3CC(C2C1)OC(=O)C)CCC4C(C)CCCOC(=O)C)C)C

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

InChI 1/C30H48O6/c1-18(8-7-15-34-19(2)31)24-9-10-25-23-17-28(36-21(4)33)27-16-22(35-20(3)32)11-13-30(27,6)26(23)12-14-29(24,25)5/h18,22-28H,7-17H2,1-6H3

InChI_3D 1S/C30H48O6/c1-18(8-7-15-34-19(2)31)24-9-10-25-23-17-28(36-21(4)33)27-16-22(35-20(3)32)11-13-30(27,6)26(23)12-14-29(24,25)5/h18,22-28H,7-17H2,1-6H3/t18-,22-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1

AuxInfo 1/0/N:26,23,21,22,25,24,27,28,6,4,7,5,9,8,29,11,10,30,3,1,2,17,14,16,12,13,15,18,20,19,33,31,32,36,34,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s7;;;s4;s5;s10s12s13;s11;s6;s7s11;s10s15;s9s13s15;s8s12s16;s1;s2;s3;s19;s20;;;s27;s27;s16s26s28;d1;d2;d3;s1s17;s2s18;s3s29;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3657,-.4645,0;3.3852,-2.7796,0;6.9735,7.9283,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;4.0276,-3.546,0;7.7381,8.5728,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;-2.0228,-1.4038,0;2.4003,-2.9527,0;6.033,8.2683,0;-1.7237,.3022,0;3.7278,-1.8401,0;7.1493,6.9439,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.2824,-.882,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;4.4108,-3.2249,0;3.6444,-3.8672,0;4.3487,-3.9293,0;7.4159,8.9551,0;8.0603,8.1905,0;8.1204,8.8951,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;

Duplicates ChEBI182733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182733.sdf

Formula	C₃₀H₄₈O₆
MW	504.71
InChIKey	KHPHCSMHVCKXMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.82
logP	6.098
PSA	78.9
MR	141.203
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.98519
PM7_Total_Energy_ev	-6107.89662
PM7_Electronic_Energy_ev	-63593.12353
PM7_Dipole_Debye	2.40654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	0.991
PM7_COSMO_Area_square_ang	526.64
PM7_COSMO_Volue_cubic_ang	660.84
PM7_Electron_Affinity_ev	-0.991
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	11.259
PM7_Global_Hardness_ev	5.6295
PM7_Global_Softness_ev	0.17763566924238386
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.407375
PM7_Electrophilicity_ev	1.9109763078426147
OPENEYE_Name	[(4~{R})-4-[(3~{R},5~{R},6~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6-diacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentyl] acetate
SMILES	C(=O)(C)OC1CCC2(C3CCC4(C(C3CC(C2C1)OC(=O)C)CCC4C(C)CCCOC(=O)C)C)C
Canonical_SMILES	CC(=O)OCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)OC(=O)C)C
InChI	1/C30H48O6/c1-18(8-7-15-34-19(2)31)24-9-10-25-23-17-28(36-21(4)33)27-16-22(35-20(3)32)11-13-30(27,6)26(23)12-14-29(24,25)5/h18,22-28H,7-17H2,1-6H3
InChI_3D	1S/C30H48O6/c1-18(8-7-15-34-19(2)31)24-9-10-25-23-17-28(36-21(4)33)27-16-22(35-20(3)32)11-13-30(27,6)26(23)12-14-29(24,25)5/h18,22-28H,7-17H2,1-6H3/t18-,22-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1
AuxInfo	1/0/N:26,23,21,22,25,24,27,28,6,4,7,5,9,8,29,11,10,30,3,1,2,17,14,16,12,13,15,18,20,19,33,31,32,36,34,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s7;;;s4;s5;s10s12s13;s11;s6;s7s11;s10s15;s9s13s15;s8s12s16;s1;s2;s3;s19;s20;;;s27;s27;s16s26s28;d1;d2;d3;s1s17;s2s18;s3s29;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3657,-.4645,0;3.3852,-2.7796,0;6.9735,7.9283,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;4.0276,-3.546,0;7.7381,8.5728,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;-2.0228,-1.4038,0;2.4003,-2.9527,0;6.033,8.2683,0;-1.7237,.3022,0;3.7278,-1.8401,0;7.1493,6.9439,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.2824,-.882,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;4.4108,-3.2249,0;3.6444,-3.8672,0;4.3487,-3.9293,0;7.4159,8.9551,0;8.0603,8.1905,0;8.1204,8.8951,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;
Duplicates	ChEBI182733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182733.sdf