CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181330_s0 (96923)

Formula C₃₀H₄₈O₆

MW 504.71

InChIKey CIICTINKDWKIAB-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 3

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 6.68

logP 6.098

PSA 78.9

MR 141.203

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.61918

PM7_Total_Energy_ev -6107.62695

PM7_Electronic_Energy_ev -63809.70577

PM7_Dipole_Debye 1.87929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 528.41

PM7_COSMO_Volue_cubic_ang 654.15

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 11.208

PM7_Global_Hardness_ev 5.604

PM7_Global_Softness_ev 0.17844396859386152

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.401

PM7_Electrophilicity_ev 1.8479301391862955

OPENEYE_Name ethyl (4~{S})-4-[(3~{R},5~{R},6~{R},8~{R},9~{S},10~{S},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]pentanoate

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

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

InChI_3D 1S/C30H48O6/c1-7-34-28(33)11-8-18(2)23-9-10-24-22-17-27(36-20(4)32)26-16-21(35-19(3)31)12-14-30(26,6)25(22)13-15-29(23,24)5/h18,21-27H,7-17H2,1-6H3/t18-,21+,22+,23+,24-,25-,26-,27+,29+,30-/m0/s1

AuxInfo 1/0/N:25,26,21,22,24,23,29,28,6,4,27,7,5,9,8,11,10,30,1,2,17,14,16,12,13,15,18,3,20,19,31,32,33,36,34,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s7;;;s4;s5;s10s12s13;s11;s6;s7s11;s10s15;s9s13s15;s8s12s16;s1;s2;s19;s20;;;s3;s27;s25;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;6.3847,6.2994,0;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;.8686,.5076,0;5.2163,2.0206,0;7.7381,8.5728,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.9735,7.9283,0;4.0908,4.366,0;-2.0228,-1.4038,0;2.4003,-2.9527,0;7.3251,5.9595,0;-1.7237,.3022,0;3.7278,-1.8401,0;6.2089,7.2839,0;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;.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;7.4159,8.9551,0;8.0603,8.1905,0;8.1204,8.8951,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3106,0;3.7085,4.0437,0;

Duplicates ChEBI181330_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181330_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181330_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181330_s0.sdf

Formula	C₃₀H₄₈O₆
MW	504.71
InChIKey	CIICTINKDWKIAB-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	3
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	6.68
logP	6.098
PSA	78.9
MR	141.203
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.61918
PM7_Total_Energy_ev	-6107.62695
PM7_Electronic_Energy_ev	-63809.70577
PM7_Dipole_Debye	1.87929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	528.41
PM7_COSMO_Volue_cubic_ang	654.15
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	11.208
PM7_Global_Hardness_ev	5.604
PM7_Global_Softness_ev	0.17844396859386152
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.401
PM7_Electrophilicity_ev	1.8479301391862955
OPENEYE_Name	ethyl (4~{S})-4-[(3~{R},5~{R},6~{R},8~{R},9~{S},10~{S},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]pentanoate
SMILES	C(=O)(C)OC1CCC2(C3CCC4(C(C3CC(C2C1)OC(=O)C)CCC4C(C)CCC(=O)OCC)C)C
Canonical_SMILES	CCOC(=O)CC[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/c1-7-34-28(33)11-8-18(2)23-9-10-24-22-17-27(36-20(4)32)26-16-21(35-19(3)31)12-14-30(26,6)25(22)13-15-29(23,24)5/h18,21-27H,7-17H2,1-6H3
InChI_3D	1S/C30H48O6/c1-7-34-28(33)11-8-18(2)23-9-10-24-22-17-27(36-20(4)32)26-16-21(35-19(3)31)12-14-30(26,6)25(22)13-15-29(23,24)5/h18,21-27H,7-17H2,1-6H3/t18-,21+,22+,23+,24-,25-,26-,27+,29+,30-/m0/s1
AuxInfo	1/0/N:25,26,21,22,24,23,29,28,6,4,27,7,5,9,8,11,10,30,1,2,17,14,16,12,13,15,18,3,20,19,31,32,33,36,34,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s7;;;s4;s5;s10s12s13;s11;s6;s7s11;s10s15;s9s13s15;s8s12s16;s1;s2;s19;s20;;;s3;s27;s25;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;6.3847,6.2994,0;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;.8686,.5076,0;5.2163,2.0206,0;7.7381,8.5728,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.9735,7.9283,0;4.0908,4.366,0;-2.0228,-1.4038,0;2.4003,-2.9527,0;7.3251,5.9595,0;-1.7237,.3022,0;3.7278,-1.8401,0;6.2089,7.2839,0;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;.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;7.4159,8.9551,0;8.0603,8.1905,0;8.1204,8.8951,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3106,0;3.7085,4.0437,0;
Duplicates	ChEBI181330_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181330_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181330_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181330_s0.sdf