CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189689 (2531789)

Formula C₃₂H₃₈O₇

MW 534.65

InChIKey GKEAKNDPDHHHIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.4

logP 4.497

PSA 117.2

MR 148.109

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.9411

PM7_Total_Energy_ev -6510.43667

PM7_Electronic_Energy_ev -69165.55534

PM7_Dipole_Debye 3.90986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 491.91

PM7_COSMO_Volue_cubic_ang 665.61

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.903630354020979

OPENEYE_Name [(5~{R},6~{S},7~{S},8~{R})-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl] (4~{a}~{R},7~{S},8~{a}~{S})-7-isopropenyl-4~{a}-methyl-4,5,6,7,8,8~{a}-hexahydro-3~{H}-naphthalene-1-carboxylate

SMILES c1ccc(cc1)CCc2cc(=O)c3c(o2)C(C(C(C3O)O)O)OC(=O)C4=CCCC5(C4CC(CC5)C(=C)C)C

Canonical_SMILES O=C(C1=CCC[C@]2([C@@H]1C[C@H](CC2)C(=C)C)C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](c2c1oc(CCc1ccccc1)cc2=O)O

InChI 1/C32H38O7/c1-18(2)20-13-15-32(3)14-7-10-22(23(32)16-20)31(37)39-30-28(36)27(35)26(34)25-24(33)17-21(38-29(25)30)12-11-19-8-5-4-6-9-19/h4-6,8-10,17,20,23,26-28,30,34-36H,1,7,11-16H2,2-3H3

InChI_3D 1S/C32H38O7/c1-18(2)20-13-15-32(3)14-7-10-22(23(32)16-20)31(37)39-30-28(36)27(35)26(34)25-24(33)17-21(38-29(25)30)12-11-19-8-5-4-6-9-19/h4-6,8-10,17,20,23,26-28,30,34-36H,1,7,11-16H2,2-3H3/t20-,23+,26+,27-,28-,30+,32+/m0/s1

AuxInfo 1/0/N:14,29,30,1,2,3,17,4,5,8,31,32,19,18,20,21,7,16,6,25,12,10,23,13,9,22,26,27,11,24,15,28,33,36,37,38,34,35,39/E:(5,6)(8,9)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d8;d9;d7;s7s9;;s10;d14;s8;s17;;s19;;s9;s10s21;s11;s16s19s21;s22;s24s26;s18s20s23;s16;s28;s6;s12s31;d13;d15;s11s12;s22;s26;s27;s15s24;s1;s2;s3;s4;s5;s7;s8;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;6.079,2.4973,0;3.4761,-.0036,0;-1.5488,4.3779,0;1.736,-.0012,0;-.5644,4.5569,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.8821,8.9024,0;.0801,3.7923,0;2.2269,7.9637,0;-2.1972,5.1466,0;-1.8612,6.0944,0;.4565,7.3878,0;-.5356,7.2111,0;.7632,5.6753,0;.868,-.4978,0;-.221,5.4979,0;.868,1.5138,0;1.1059,6.6199,0;;0,1.0057,0;-.8704,6.2658,0;3.2122,7.793,0;.1133,6.4456,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;1.0645,3.9682,0;2.6052,1.5109,0;1.5095,-1.2649,0;-.5954,-1.6456,0;-1.7228,.6984,0;-.2599,2.8519,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;3.9084,-.2548,0;-1.718,3.9073,0;2.2024,9.2864,0;1.3895,8.9878,0;-2.5169,4.7622,0;-2.6318,5.3938,0;-2.354,6.179,0;-1.8615,6.5944,0;.2843,7.8572,0;.8887,7.6392,0;-1.0285,7.2947,0;-.5376,7.7111,0;1.2558,5.5894,0;.7646,5.1753,0;.5468,-.881,0;-.7133,5.4103,0;1.19,1.8963,0;1.5394,6.3708,0;-.4925,.0863,0;-.1729,1.4749,0;3.1268,7.3003,0;3.2976,8.2856,0;3.7048,7.7076,0;.0234,6.9374,0;.2032,5.9537,0;.6052,6.5355,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;1.3377,-1.7345,0;-1.0876,-1.7334,0;-2.045,1.0808,0;

Duplicates CHEMBL5189689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189689.sdf

Formula	C₃₂H₃₈O₇
MW	534.65
InChIKey	GKEAKNDPDHHHIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.4
logP	4.497
PSA	117.2
MR	148.109
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.9411
PM7_Total_Energy_ev	-6510.43667
PM7_Electronic_Energy_ev	-69165.55534
PM7_Dipole_Debye	3.90986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	491.91
PM7_COSMO_Volue_cubic_ang	665.61
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.903630354020979
OPENEYE_Name	[(5~{R},6~{S},7~{S},8~{R})-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl] (4~{a}~{R},7~{S},8~{a}~{S})-7-isopropenyl-4~{a}-methyl-4,5,6,7,8,8~{a}-hexahydro-3~{H}-naphthalene-1-carboxylate
SMILES	c1ccc(cc1)CCc2cc(=O)c3c(o2)C(C(C(C3O)O)O)OC(=O)C4=CCCC5(C4CC(CC5)C(=C)C)C
Canonical_SMILES	O=C(C1=CCC[C@]2([C@@H]1C[C@H](CC2)C(=C)C)C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](c2c1oc(CCc1ccccc1)cc2=O)O
InChI	1/C32H38O7/c1-18(2)20-13-15-32(3)14-7-10-22(23(32)16-20)31(37)39-30-28(36)27(35)26(34)25-24(33)17-21(38-29(25)30)12-11-19-8-5-4-6-9-19/h4-6,8-10,17,20,23,26-28,30,34-36H,1,7,11-16H2,2-3H3
InChI_3D	1S/C32H38O7/c1-18(2)20-13-15-32(3)14-7-10-22(23(32)16-20)31(37)39-30-28(36)27(35)26(34)25-24(33)17-21(38-29(25)30)12-11-19-8-5-4-6-9-19/h4-6,8-10,17,20,23,26-28,30,34-36H,1,7,11-16H2,2-3H3/t20-,23+,26+,27-,28-,30+,32+/m0/s1
AuxInfo	1/0/N:14,29,30,1,2,3,17,4,5,8,31,32,19,18,20,21,7,16,6,25,12,10,23,13,9,22,26,27,11,24,15,28,33,36,37,38,34,35,39/E:(5,6)(8,9)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d8;d9;d7;s7s9;;s10;d14;s8;s17;;s19;;s9;s10s21;s11;s16s19s21;s22;s24s26;s18s20s23;s16;s28;s6;s12s31;d13;d15;s11s12;s22;s26;s27;s15s24;s1;s2;s3;s4;s5;s7;s8;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;6.079,2.4973,0;3.4761,-.0036,0;-1.5488,4.3779,0;1.736,-.0012,0;-.5644,4.5569,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.8821,8.9024,0;.0801,3.7923,0;2.2269,7.9637,0;-2.1972,5.1466,0;-1.8612,6.0944,0;.4565,7.3878,0;-.5356,7.2111,0;.7632,5.6753,0;.868,-.4978,0;-.221,5.4979,0;.868,1.5138,0;1.1059,6.6199,0;;0,1.0057,0;-.8704,6.2658,0;3.2122,7.793,0;.1133,6.4456,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;1.0645,3.9682,0;2.6052,1.5109,0;1.5095,-1.2649,0;-.5954,-1.6456,0;-1.7228,.6984,0;-.2599,2.8519,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;3.9084,-.2548,0;-1.718,3.9073,0;2.2024,9.2864,0;1.3895,8.9878,0;-2.5169,4.7622,0;-2.6318,5.3938,0;-2.354,6.179,0;-1.8615,6.5944,0;.2843,7.8572,0;.8887,7.6392,0;-1.0285,7.2947,0;-.5376,7.7111,0;1.2558,5.5894,0;.7646,5.1753,0;.5468,-.881,0;-.7133,5.4103,0;1.19,1.8963,0;1.5394,6.3708,0;-.4925,.0863,0;-.1729,1.4749,0;3.1268,7.3003,0;3.2976,8.2856,0;3.7048,7.7076,0;.0234,6.9374,0;.2032,5.9537,0;.6052,6.5355,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;1.3377,-1.7345,0;-1.0876,-1.7334,0;-2.045,1.0808,0;
Duplicates	CHEMBL5189689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189689.sdf