CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184020 (98753)

Formula C₃₂H₅₀O₅

MW 514.74

InChIKey NLOAQXKIIGTTRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.13

logP 6.4109

PSA 76.13

MR 147.624

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.89032

PM7_Total_Energy_ev -6082.80873

PM7_Electronic_Energy_ev -69484.6232

PM7_Dipole_Debye 7.60956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 1.104

PM7_COSMO_Area_square_ang 480.88

PM7_COSMO_Volue_cubic_ang 680.35

PM7_Electron_Affinity_ev -1.104

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 10.166

PM7_Global_Hardness_ev 5.083

PM7_Global_Softness_ev 0.1967342120794806

PM7_Chemical_Potential_ev -3.979

PM7_Electronigativity_ev 3.979

PM7_Back_Donation_Energy_ev -1.27075

PM7_Electrophilicity_ev 1.557391402714932

OPENEYE_Name [(1~{S},3~{R})-1-[(2~{R})-3,3-dimethyloxiran-2-yl]-3-[(5~{R},8~{S},9~{S},10~{S},11~{S},14~{R})-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

SMILES C12=C(CCC1(C3(CCC4C(C(=O)CCC4(C3C(C2)O)C)(C)C)C)C)C(C)CC(C5C(O5)(C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C

InChI 1/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3

InChI_3D 1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

AuxInfo 1/0/N:29,21,23,24,27,28,25,22,26,6,10,7,9,8,11,30,5,31,4,2,1,14,32,12,3,13,15,17,20,18,16,19,34,36,33,37,35/E:(3,4)(5,6)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s6;s7;;s10;s10;;s5s13;;s1s8;s3s12;s9s12s13;s11s13s16;s15;s4;s16;s17;s17;s18;s19;s20;s20;;;s2s29s30;s15s30;d3;d4;s15s20;s14;s4s32;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s36;/rC:-2.8958,-3.4197,0;-2.2434,-2.6514,0;-6.1291,-7.267,0;-1.5005,.128,0;-2.5495,-4.3687,0;-2.596,-1.7019,0;-5.1387,-7.4411,0;-3.5911,-1.5283,0;-4.4882,-6.6743,0;-6.1697,-4.6163,0;-5.5252,-3.8451,0;-5.8284,-5.5561,0;-4.1893,-4.9669,0;-3.198,-5.1458,0;;-3.8908,-3.2461,0;-6.469,-6.326,0;-4.8382,-5.7315,0;-4.5354,-4.018,0;1,0,0;-2.4854,.3013,0;-4.7979,-2.8254,0;-7.5965,-4.9876,0;-7.9848,-7.2007,0;-5.4788,-6.4994,0;-3.5504,-4.1902,0;2.6449,.5973,0;1.3033,-1.7235,0;-.6932,-3.9395,0;-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-6.7726,-8.0324,0;-.858,.8943,0;.5,.8682,0;-1.682,-6.02,0;-1.1582,-.8116,0;-2.2274,-4.751,0;-2.1169,-4.1181,0;-2.1041,-1.6126,0;-2.5977,-1.2019,0;-5.3104,-7.9107,0;-4.7065,-7.6926,0;-3.5052,-1.0357,0;-4.0837,-1.4423,0;-4.1674,-7.0577,0;-4.0558,-6.4232,0;-6.4915,-4.2336,0;-6.6026,-4.8663,0;-5.355,-3.3749,0;-5.9587,-3.5959,0;-5.5067,-5.1734,0;-4.6815,-4.8789,0;-3.3698,-5.6153,0;-.47,.1707,0;-2.572,-.1912,0;-2.3987,.7937,0;-2.9778,.3879,0;-4.5875,-2.3718,0;-5.0083,-3.279,0;-5.2515,-2.615,0;-7.2141,-4.6655,0;-7.9789,-5.3098,0;-7.9186,-4.6052,0;-7.7349,-7.6338,0;-8.2347,-6.7676,0;-8.4179,-7.4506,0;-5.0949,-6.8197,0;-5.8627,-6.1791,0;-5.7991,-6.8833,0;-3.6365,-4.6827,0;-3.4643,-3.6976,0;-3.0578,-4.2762,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.2007,-4.0261,0;-1.1856,-3.8528,0;-.7798,-4.4319,0;.1459,-2.0564,0;-.839,-1.8831,0;-.0274,-3.0413,0;.3191,-1.0715,0;-1.6817,-6.52,0;

Duplicates ChEBI184020

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184020.sdf

Formula	C₃₂H₅₀O₅
MW	514.74
InChIKey	NLOAQXKIIGTTRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.13
logP	6.4109
PSA	76.13
MR	147.624
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.89032
PM7_Total_Energy_ev	-6082.80873
PM7_Electronic_Energy_ev	-69484.6232
PM7_Dipole_Debye	7.60956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	1.104
PM7_COSMO_Area_square_ang	480.88
PM7_COSMO_Volue_cubic_ang	680.35
PM7_Electron_Affinity_ev	-1.104
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	10.166
PM7_Global_Hardness_ev	5.083
PM7_Global_Softness_ev	0.1967342120794806
PM7_Chemical_Potential_ev	-3.979
PM7_Electronigativity_ev	3.979
PM7_Back_Donation_Energy_ev	-1.27075
PM7_Electrophilicity_ev	1.557391402714932
OPENEYE_Name	[(1~{S},3~{R})-1-[(2~{R})-3,3-dimethyloxiran-2-yl]-3-[(5~{R},8~{S},9~{S},10~{S},11~{S},14~{R})-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
SMILES	C12=C(CCC1(C3(CCC4C(C(=O)CCC4(C3C(C2)O)C)(C)C)C)C)C(C)CC(C5C(O5)(C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
InChI	1/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3
InChI_3D	1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
AuxInfo	1/0/N:29,21,23,24,27,28,25,22,26,6,10,7,9,8,11,30,5,31,4,2,1,14,32,12,3,13,15,17,20,18,16,19,34,36,33,37,35/E:(3,4)(5,6)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s6;s7;;s10;s10;;s5s13;;s1s8;s3s12;s9s12s13;s11s13s16;s15;s4;s16;s17;s17;s18;s19;s20;s20;;;s2s29s30;s15s30;d3;d4;s15s20;s14;s4s32;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s36;/rC:-2.8958,-3.4197,0;-2.2434,-2.6514,0;-6.1291,-7.267,0;-1.5005,.128,0;-2.5495,-4.3687,0;-2.596,-1.7019,0;-5.1387,-7.4411,0;-3.5911,-1.5283,0;-4.4882,-6.6743,0;-6.1697,-4.6163,0;-5.5252,-3.8451,0;-5.8284,-5.5561,0;-4.1893,-4.9669,0;-3.198,-5.1458,0;;-3.8908,-3.2461,0;-6.469,-6.326,0;-4.8382,-5.7315,0;-4.5354,-4.018,0;1,0,0;-2.4854,.3013,0;-4.7979,-2.8254,0;-7.5965,-4.9876,0;-7.9848,-7.2007,0;-5.4788,-6.4994,0;-3.5504,-4.1902,0;2.6449,.5973,0;1.3033,-1.7235,0;-.6932,-3.9395,0;-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-6.7726,-8.0324,0;-.858,.8943,0;.5,.8682,0;-1.682,-6.02,0;-1.1582,-.8116,0;-2.2274,-4.751,0;-2.1169,-4.1181,0;-2.1041,-1.6126,0;-2.5977,-1.2019,0;-5.3104,-7.9107,0;-4.7065,-7.6926,0;-3.5052,-1.0357,0;-4.0837,-1.4423,0;-4.1674,-7.0577,0;-4.0558,-6.4232,0;-6.4915,-4.2336,0;-6.6026,-4.8663,0;-5.355,-3.3749,0;-5.9587,-3.5959,0;-5.5067,-5.1734,0;-4.6815,-4.8789,0;-3.3698,-5.6153,0;-.47,.1707,0;-2.572,-.1912,0;-2.3987,.7937,0;-2.9778,.3879,0;-4.5875,-2.3718,0;-5.0083,-3.279,0;-5.2515,-2.615,0;-7.2141,-4.6655,0;-7.9789,-5.3098,0;-7.9186,-4.6052,0;-7.7349,-7.6338,0;-8.2347,-6.7676,0;-8.4179,-7.4506,0;-5.0949,-6.8197,0;-5.8627,-6.1791,0;-5.7991,-6.8833,0;-3.6365,-4.6827,0;-3.4643,-3.6976,0;-3.0578,-4.2762,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.2007,-4.0261,0;-1.1856,-3.8528,0;-.7798,-4.4319,0;.1459,-2.0564,0;-.839,-1.8831,0;-.0274,-3.0413,0;.3191,-1.0715,0;-1.6817,-6.52,0;
Duplicates	ChEBI184020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184020.sdf