CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105571_s0 (5770)

Formula C₃₂H₄₈O₆

MW 528.73

InChIKey KOOCQNIPRJEMDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 5.5899

PSA 93.2

MR 147.824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.59654

PM7_Total_Energy_ev -6350.6133

PM7_Electronic_Energy_ev -74149.19615

PM7_Dipole_Debye 5.66391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 469.33

PM7_COSMO_Volue_cubic_ang 686.95

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.5306844129990314

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

SMILES C1(=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C)O)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=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C

InChI 1/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3

InChI_3D 1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26-,27-,30+,31+,32-/m1/s1

AuxInfo 1/0/N:29,21,23,24,27,28,25,26,22,10,8,9,11,30,6,7,31,5,2,14,3,32,12,4,1,13,15,17,20,18,19,16,35,37,33,34,38,36/E:(3,4)(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s8;;s10;s10;;s6s13;;s2s7;s4s12;s9s12s13;s11s13s16;s15;s5;s16;s17;s17;s18;s19;s20;s20;;;s1s29s30;s15s30;d3;d4;d5;s15s20;s14;s5s32;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;s37;/rC:-.6932,-3.9395,0;-1.6381,-4.2904,0;.0789,-4.595,0;-6.358,-6.0163,0;-1.5005,.128,0;-2.4119,-3.6411,0;-.0976,-5.5896,0;-6.1835,-5.0259,0;-5.2407,-4.6763,0;-3.8803,-6.9593,0;-2.9354,-6.6167,0;-4.6472,-6.3176,0;-3.5339,-4.9781,0;-3.3636,-3.9853,0;;-1.8145,-5.2849,0;-5.5895,-6.657,0;-4.474,-5.327,0;-2.7601,-5.6274,0;1,0,0;-2.4854,.3013,0;-1.7287,-6.2812,0;-5.0906,-7.5236,0;-6.929,-7.7832,0;-5.4144,-5.6671,0;-2.5857,-4.6427,0;2.6449,.5973,0;1.3033,-1.7235,0;.465,-3.1279,0;-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;1.0198,-4.2563,0;-7.2971,-6.3599,0;-.858,.8943,0;.5,.8682,0;-3.6678,-2.2619,0;-1.1582,-.8116,0;-2.6613,-3.2077,0;-2.0286,-3.3199,0;.3948,-5.677,0;-.1849,-6.0819,0;-6.6835,-5.027,0;-6.2724,-4.5339,0;-5.4916,-4.2438,0;-4.8571,-4.3556,0;-3.6304,-7.3924,0;-4.2631,-7.2808,0;-2.4354,-6.6173,0;-2.8492,-7.1092,0;-4.1776,-6.1459,0;-3.6191,-5.4708,0;-3.8636,-3.9865,0;-.47,.1707,0;-2.572,-.1912,0;-2.3987,.7937,0;-2.9778,.3879,0;-1.2305,-6.2383,0;-2.2269,-6.3241,0;-1.6858,-6.7793,0;-4.6573,-7.2741,0;-5.5239,-7.7731,0;-4.8411,-7.9569,0;-7.2508,-7.4005,0;-6.6073,-8.1659,0;-7.3117,-8.1049,0;-5.5845,-5.1969,0;-5.2444,-6.1373,0;-5.8847,-5.8371,0;-2.0933,-4.7299,0;-3.078,-4.5555,0;-2.4985,-4.1503,0;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;.3783,-3.6203,0;.5516,-2.6355,0;.9574,-3.2145,0;.1459,-2.0564,0;-.839,-1.8831,0;-1.0123,-2.868,0;.3191,-1.0715,0;-4.1377,-2.091,0;

Duplicates CHEMBL105571_s0;CHEMBL4441811

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105571_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105571_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105571_s0.sdf

Formula	C₃₂H₄₈O₆
MW	528.73
InChIKey	KOOCQNIPRJEMDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	5.5899
PSA	93.2
MR	147.824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.59654
PM7_Total_Energy_ev	-6350.6133
PM7_Electronic_Energy_ev	-74149.19615
PM7_Dipole_Debye	5.66391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	469.33
PM7_COSMO_Volue_cubic_ang	686.95
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.5306844129990314
OPENEYE_Name	[(1~{S},3~{R})-1-[(2~{R})-3,3-dimethyloxiran-2-yl]-3-[(5~{R},8~{S},9~{R},10~{S},11~{S},14~{S})-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]butyl] acetate
SMILES	C1(=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C)O)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=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
InChI	1/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3
InChI_3D	1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26-,27-,30+,31+,32-/m1/s1
AuxInfo	1/0/N:29,21,23,24,27,28,25,26,22,10,8,9,11,30,6,7,31,5,2,14,3,32,12,4,1,13,15,17,20,18,19,16,35,37,33,34,38,36/E:(3,4)(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s8;;s10;s10;;s6s13;;s2s7;s4s12;s9s12s13;s11s13s16;s15;s5;s16;s17;s17;s18;s19;s20;s20;;;s1s29s30;s15s30;d3;d4;d5;s15s20;s14;s5s32;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;s37;/rC:-.6932,-3.9395,0;-1.6381,-4.2904,0;.0789,-4.595,0;-6.358,-6.0163,0;-1.5005,.128,0;-2.4119,-3.6411,0;-.0976,-5.5896,0;-6.1835,-5.0259,0;-5.2407,-4.6763,0;-3.8803,-6.9593,0;-2.9354,-6.6167,0;-4.6472,-6.3176,0;-3.5339,-4.9781,0;-3.3636,-3.9853,0;;-1.8145,-5.2849,0;-5.5895,-6.657,0;-4.474,-5.327,0;-2.7601,-5.6274,0;1,0,0;-2.4854,.3013,0;-1.7287,-6.2812,0;-5.0906,-7.5236,0;-6.929,-7.7832,0;-5.4144,-5.6671,0;-2.5857,-4.6427,0;2.6449,.5973,0;1.3033,-1.7235,0;.465,-3.1279,0;-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;1.0198,-4.2563,0;-7.2971,-6.3599,0;-.858,.8943,0;.5,.8682,0;-3.6678,-2.2619,0;-1.1582,-.8116,0;-2.6613,-3.2077,0;-2.0286,-3.3199,0;.3948,-5.677,0;-.1849,-6.0819,0;-6.6835,-5.027,0;-6.2724,-4.5339,0;-5.4916,-4.2438,0;-4.8571,-4.3556,0;-3.6304,-7.3924,0;-4.2631,-7.2808,0;-2.4354,-6.6173,0;-2.8492,-7.1092,0;-4.1776,-6.1459,0;-3.6191,-5.4708,0;-3.8636,-3.9865,0;-.47,.1707,0;-2.572,-.1912,0;-2.3987,.7937,0;-2.9778,.3879,0;-1.2305,-6.2383,0;-2.2269,-6.3241,0;-1.6858,-6.7793,0;-4.6573,-7.2741,0;-5.5239,-7.7731,0;-4.8411,-7.9569,0;-7.2508,-7.4005,0;-6.6073,-8.1659,0;-7.3117,-8.1049,0;-5.5845,-5.1969,0;-5.2444,-6.1373,0;-5.8847,-5.8371,0;-2.0933,-4.7299,0;-3.078,-4.5555,0;-2.4985,-4.1503,0;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;.3783,-3.6203,0;.5516,-2.6355,0;.9574,-3.2145,0;.1459,-2.0564,0;-.839,-1.8831,0;-1.0123,-2.868,0;.3191,-1.0715,0;-4.1377,-2.091,0;
Duplicates	CHEMBL105571_s0;CHEMBL4441811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105571_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105571_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105571_s0.sdf