CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193576 (2536086)

Formula C₃₇H₃₄O₁₂

MW 670.67

InChIKey DPEJDLFSWXOTSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 90

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 12

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.22

logP 2.9771

PSA 201.8

MR 169.93

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.54468

PM7_Total_Energy_ev -8546.31461

PM7_Electronic_Energy_ev -92980.58563

PM7_Dipole_Debye 6.05319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 556.67

PM7_COSMO_Volue_cubic_ang 729.79

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.960970447082597

OPENEYE_Name (1~{R},3'~{S},10~{R},12~{R},16~{S})-5-[(5~{S},8~{a}~{S},10~{a}~{S})-1,5,8~{a}-trihydroxy-6,10~{a}-dimethyl-8,9-dioxo-5~{H}-xanthen-2-yl]-4-hydroxy-3',10,12-trimethyl-spiro[9-oxatetracyclo[10.2.2.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene-16,2'-cyclopentane]-1',2,11,14-tetrone

SMILES c1cc2c(c(c1c3ccc4c(c3O)C(=O)C5(C(=O)C=C(C(C5(O4)C)O)C)O)O)C(=O)C67C(=O)CC(C(=O)C6(O2)C)(C8(C7)C(=O)CCC8C)C

Canonical_SMILES Oc1c(ccc2c1C(=O)[C@@]1([C@](O2)(C)[C@@H](O)C(=CC1=O)C)O)c1ccc2c(c1O)C(=O)[C@@]13[C@](O2)(C)C(=O)[C@@]([C@]2(C1)[C@@H](C)CCC2=O)(CC3=O)C

InChI 1/C37H34O12/c1-15-12-22(39)37(47)30(45)25-20(48-33(37,4)28(15)43)10-8-18(27(25)42)17-7-9-19-24(26(17)41)29(44)36-14-35(16(2)6-11-21(35)38)32(3,13-23(36)40)31(46)34(36,5)49-19/h7-10,12,16,28,41-43,47H,6,11,13-14H2,1-5H3

InChI_3D 1S/C37H34O12/c1-15-12-22(39)37(47)30(45)25-20(48-33(37,4)28(15)43)10-8-18(27(25)42)17-7-9-19-24(26(17)41)29(44)36-14-35(16(2)6-11-21(35)38)32(3,13-23(36)40)31(46)34(36,5)49-19/h7-10,12,16,28,41-43,47H,6,11,13-14H2,1-5H3/t16-,28-,32-,33-,34-,35+,36+,37-/m0/s1

AuxInfo 1/0/N:33,34,35,37,36,23,1,2,3,4,22,13,21,24,16,26,5,6,9,10,19,17,18,7,8,11,12,25,15,14,20,30,32,31,29,28,27,42,40,41,46,47,48,39,38,43,49,45,44/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;;s3d7;s4d8;d5s7;d6s8;;s8;s7;d13;s13;;;;s18;s19;s22;;s16;s23;s14s17;s15s18s24;s19s24s26;s20s21s29;s20s28;s25s27;s16;s26;s30;s31;s32;d14;d15;d17;d18;d19;d20;s9s31;s10s32;s11;s12;s25;s27;s1;s2;s3;s4;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s46;s47;s48;s49;/rC:-.8704,1.4975,0;0,-1.0057,0;-1.7379,1.9949,0;.8679,-1.5033,0;-.8675,.4975,0;;-2.5995,.4924,0;1.7358,0,0;-2.6025,1.4924,0;1.7371,-1.0057,0;-1.732,-.0051,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;-3.4641,-.0102,0;5.2158,-1.0053,0;4.3415,.5094,0;-5.1961,-.0153,0;-6.9784,.8863,0;-5.202,1.9847,0;-6.0636,.4822,0;-7.6453,.1411,0;-7.1428,-.7234,0;-5.1961,-.0153,0;4.3422,-1.5068,0;-6.1652,-.5126,0;3.4735,.0022,0;-4.3316,.4873,0;-6.0636,.4822,0;-6.0666,1.4822,0;-4.3345,1.4873,0;3.4738,-1.0059,0;6.7304,-1.8819,0;-5.9772,-2.2525,0;-7.5847,2.3527,0;-4.3396,3.2373,0;3.4714,-2.7559,0;2.5985,1.5067,0;-3.4612,-1.0102,0;4.3398,1.5094,0;-5.1932,-1.0153,0;-7.1891,1.8638,0;-5.2049,2.9847,0;-3.47,1.9898,0;2.6038,-1.5046,0;-1.7291,-1.0051,0;.8679,1.5079,0;5.4651,-2.8491,0;4.3409,-.4954,0;-.4381,1.7487,0;-.4326,-1.2564,0;-1.7394,2.4949,0;.8677,-2.0033,0;5.6486,.2525,0;-6.2332,.0119,0;-6.5563,.5676,0;-8.0489,-.1539,0;-7.981,.5117,0;-6.9869,-1.1985,0;-7.5989,-.9281,0;-4.8736,-.3973,0;-5.5164,-.3992,0;4.0206,-1.8896,0;-5.6652,-.5112,0;6.48,-2.3146,0;6.9809,-1.4491,0;7.1632,-2.1323,0;-5.4801,-2.1988,0;-6.4743,-2.3062,0;-5.9235,-2.7496,0;-7.8334,1.919,0;-7.3359,2.7865,0;-8.0184,2.6015,0;-4.8396,3.2358,0;-3.8397,3.2387,0;-4.3411,3.7373,0;3.9714,-2.7566,0;2.9714,-2.7552,0;3.4708,-3.2559,0;-2.1614,-1.2564,0;1.3009,1.7579,0;5.2933,-3.3187,0;4.7732,-.2442,0;

Duplicates CHEMBL5193576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193576.sdf

Formula	C₃₇H₃₄O₁₂
MW	670.67
InChIKey	DPEJDLFSWXOTSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	90
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	12
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.22
logP	2.9771
PSA	201.8
MR	169.93
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.54468
PM7_Total_Energy_ev	-8546.31461
PM7_Electronic_Energy_ev	-92980.58563
PM7_Dipole_Debye	6.05319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	556.67
PM7_COSMO_Volue_cubic_ang	729.79
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.960970447082597
OPENEYE_Name	(1~{R},3'~{S},10~{R},12~{R},16~{S})-5-[(5~{S},8~{a}~{S},10~{a}~{S})-1,5,8~{a}-trihydroxy-6,10~{a}-dimethyl-8,9-dioxo-5~{H}-xanthen-2-yl]-4-hydroxy-3',10,12-trimethyl-spiro[9-oxatetracyclo[10.2.2.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene-16,2'-cyclopentane]-1',2,11,14-tetrone
SMILES	c1cc2c(c(c1c3ccc4c(c3O)C(=O)C5(C(=O)C=C(C(C5(O4)C)O)C)O)O)C(=O)C67C(=O)CC(C(=O)C6(O2)C)(C8(C7)C(=O)CCC8C)C
Canonical_SMILES	Oc1c(ccc2c1C(=O)[C@@]1([C@](O2)(C)[C@@H](O)C(=CC1=O)C)O)c1ccc2c(c1O)C(=O)[C@@]13[C@](O2)(C)C(=O)[C@@]([C@]2(C1)[C@@H](C)CCC2=O)(CC3=O)C
InChI	1/C37H34O12/c1-15-12-22(39)37(47)30(45)25-20(48-33(37,4)28(15)43)10-8-18(27(25)42)17-7-9-19-24(26(17)41)29(44)36-14-35(16(2)6-11-21(35)38)32(3,13-23(36)40)31(46)34(36,5)49-19/h7-10,12,16,28,41-43,47H,6,11,13-14H2,1-5H3
InChI_3D	1S/C37H34O12/c1-15-12-22(39)37(47)30(45)25-20(48-33(37,4)28(15)43)10-8-18(27(25)42)17-7-9-19-24(26(17)41)29(44)36-14-35(16(2)6-11-21(35)38)32(3,13-23(36)40)31(46)34(36,5)49-19/h7-10,12,16,28,41-43,47H,6,11,13-14H2,1-5H3/t16-,28-,32-,33-,34-,35+,36+,37-/m0/s1
AuxInfo	1/0/N:33,34,35,37,36,23,1,2,3,4,22,13,21,24,16,26,5,6,9,10,19,17,18,7,8,11,12,25,15,14,20,30,32,31,29,28,27,42,40,41,46,47,48,39,38,43,49,45,44/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;;s3d7;s4d8;d5s7;d6s8;;s8;s7;d13;s13;;;;s18;s19;s22;;s16;s23;s14s17;s15s18s24;s19s24s26;s20s21s29;s20s28;s25s27;s16;s26;s30;s31;s32;d14;d15;d17;d18;d19;d20;s9s31;s10s32;s11;s12;s25;s27;s1;s2;s3;s4;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s46;s47;s48;s49;/rC:-.8704,1.4975,0;0,-1.0057,0;-1.7379,1.9949,0;.8679,-1.5033,0;-.8675,.4975,0;;-2.5995,.4924,0;1.7358,0,0;-2.6025,1.4924,0;1.7371,-1.0057,0;-1.732,-.0051,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;-3.4641,-.0102,0;5.2158,-1.0053,0;4.3415,.5094,0;-5.1961,-.0153,0;-6.9784,.8863,0;-5.202,1.9847,0;-6.0636,.4822,0;-7.6453,.1411,0;-7.1428,-.7234,0;-5.1961,-.0153,0;4.3422,-1.5068,0;-6.1652,-.5126,0;3.4735,.0022,0;-4.3316,.4873,0;-6.0636,.4822,0;-6.0666,1.4822,0;-4.3345,1.4873,0;3.4738,-1.0059,0;6.7304,-1.8819,0;-5.9772,-2.2525,0;-7.5847,2.3527,0;-4.3396,3.2373,0;3.4714,-2.7559,0;2.5985,1.5067,0;-3.4612,-1.0102,0;4.3398,1.5094,0;-5.1932,-1.0153,0;-7.1891,1.8638,0;-5.2049,2.9847,0;-3.47,1.9898,0;2.6038,-1.5046,0;-1.7291,-1.0051,0;.8679,1.5079,0;5.4651,-2.8491,0;4.3409,-.4954,0;-.4381,1.7487,0;-.4326,-1.2564,0;-1.7394,2.4949,0;.8677,-2.0033,0;5.6486,.2525,0;-6.2332,.0119,0;-6.5563,.5676,0;-8.0489,-.1539,0;-7.981,.5117,0;-6.9869,-1.1985,0;-7.5989,-.9281,0;-4.8736,-.3973,0;-5.5164,-.3992,0;4.0206,-1.8896,0;-5.6652,-.5112,0;6.48,-2.3146,0;6.9809,-1.4491,0;7.1632,-2.1323,0;-5.4801,-2.1988,0;-6.4743,-2.3062,0;-5.9235,-2.7496,0;-7.8334,1.919,0;-7.3359,2.7865,0;-8.0184,2.6015,0;-4.8396,3.2358,0;-3.8397,3.2387,0;-4.3411,3.7373,0;3.9714,-2.7566,0;2.9714,-2.7552,0;3.4708,-3.2559,0;-2.1614,-1.2564,0;1.3009,1.7579,0;5.2933,-3.3187,0;4.7732,-.2442,0;
Duplicates	CHEMBL5193576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193576.sdf