CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188896 (103176)

Formula C₂₉H₃₂O₆

MW 476.57

InChIKey VQHGRIUWSVCJPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

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 1

XLogP3 0

XLogP 5.67

logP 5.2352

PSA 78.9

MR 131.041

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.03241

PM7_Total_Energy_ev -5766.96848

PM7_Electronic_Energy_ev -53224.44809

PM7_Dipole_Debye 2.74688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 480.73

PM7_COSMO_Volue_cubic_ang 579.56

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.8268310003514117

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

SMILES c1ccc(cc1)C(=O)Oc2ccc3c(c2)CCC4C3CCC5(C4CC(C5OC(=O)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)c1ccccc1

InChI 1/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3

InChI_3D 1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1

AuxInfo 1/0/N:27,28,29,1,2,3,4,5,16,7,17,6,18,19,8,20,14,15,9,11,12,10,21,22,23,24,25,13,26,31,32,30,34,35,33/E:(5,6)(7,8)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;;;s11;s16;;s18;;s10s18;s17s21;s20s22;s20;s24;s19s23s25;s14;s15;s26;d13;d14;d15;s12s13;s14s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:-3.4687,-3.0103,0;-3.4731,-2.0103,0;-2.6034,-3.5115,0;-2.6033,-1.5064,0;-1.7336,-3.0077,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;-1.7291,-2.0025,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;7.6842,4.3273,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;8.3236,3.5584,0;3.7863,6.071,0;5.2163,2.0206,0;.0029,-2,0;8.0304,5.2654,0;5.4152,5.4823,0;-.8653,-.5013,0;6.6986,4.158,0;4.0908,4.366,0;-3.9014,-3.2609,0;-3.9068,-1.7615,0;-2.6034,-4.0115,0;-2.6055,-1.0064,0;-1.3009,-3.2583,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;8.708,3.8781,0;7.9391,3.2387,0;8.6433,3.1739,0;4.1686,6.3933,0;3.404,5.7488,0;3.4641,6.4533,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI188896

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188896.sdf

Formula	C₂₉H₃₂O₆
MW	476.57
InChIKey	VQHGRIUWSVCJPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
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	1
XLogP3	0
XLogP	5.67
logP	5.2352
PSA	78.9
MR	131.041
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.03241
PM7_Total_Energy_ev	-5766.96848
PM7_Electronic_Energy_ev	-53224.44809
PM7_Dipole_Debye	2.74688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	480.73
PM7_COSMO_Volue_cubic_ang	579.56
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.8268310003514117
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILES	c1ccc(cc1)C(=O)Oc2ccc3c(c2)CCC4C3CCC5(C4CC(C5OC(=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)c1ccccc1
InChI	1/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3
InChI_3D	1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1
AuxInfo	1/0/N:27,28,29,1,2,3,4,5,16,7,17,6,18,19,8,20,14,15,9,11,12,10,21,22,23,24,25,13,26,31,32,30,34,35,33/E:(5,6)(7,8)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;;;s11;s16;;s18;;s10s18;s17s21;s20s22;s20;s24;s19s23s25;s14;s15;s26;d13;d14;d15;s12s13;s14s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:-3.4687,-3.0103,0;-3.4731,-2.0103,0;-2.6034,-3.5115,0;-2.6033,-1.5064,0;-1.7336,-3.0077,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;-1.7291,-2.0025,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;7.6842,4.3273,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;8.3236,3.5584,0;3.7863,6.071,0;5.2163,2.0206,0;.0029,-2,0;8.0304,5.2654,0;5.4152,5.4823,0;-.8653,-.5013,0;6.6986,4.158,0;4.0908,4.366,0;-3.9014,-3.2609,0;-3.9068,-1.7615,0;-2.6034,-4.0115,0;-2.6055,-1.0064,0;-1.3009,-3.2583,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;8.708,3.8781,0;7.9391,3.2387,0;8.6433,3.1739,0;4.1686,6.3933,0;3.404,5.7488,0;3.4641,6.4533,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI188896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188896.sdf