CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194087_t0 (2536658)

Formula C₂₈H₁₇NO₅

MW 447.45

InChIKey KPBRDVGHXDRHON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 6.1671

PSA 106.69

MR 132.748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.34738

PM7_Total_Energy_ev -5329.54906

PM7_Electronic_Energy_ev -47454.40109

PM7_Dipole_Debye 5.3638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.052

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 404.41

PM7_COSMO_Volue_cubic_ang 485.64

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 8.052

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 3.4004522064379628

OPENEYE_Name 3,14,19-trihydroxy-9-(1~{H}-indol-3-yl)-5-methyl-11-oxapentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2,4,6,8,12(20),13(18),14,16-nonaen-10-one

SMILES c1ccc2c(c1)c(c[nH]2)c3c-4c5c(c(c6cccc(c6c5oc3=O)O)O)-c7c4cc(cc7O)C

Canonical_SMILES Cc1cc(O)c2c(c1)c1c(c(=O)oc3c1c2c(O)c1c3c(O)ccc1)c1c[nH]c2c1cccc2

InChI 1/C28H17NO5/c1-12-9-15-20(19(31)10-12)24-25-22(15)23(16-11-29-17-7-3-2-5-13(16)17)28(33)34-27(25)21-14(26(24)32)6-4-8-18(21)30/h2-11,29-32H,1H3

InChI_3D 1S/C28H17NO5/c1-12-9-15-20(19(31)10-12)24-25-22(15)23(16-11-29-17-7-3-2-5-13(16)17)28(33)34-27(25)21-14(26(24)32)6-4-8-18(21)30/h2-11,29-32H,1H3

AuxInfo 1/0/N:28,1,2,3,4,5,6,7,8,9,10,19,12,11,16,17,20,22,23,14,13,25,26,15,18,24,21,27,29,32,33,34,30,31/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;s5;d4;d11;;s14;d8s14;d10s12;s15;s8d9;d6s12;s13d18;d7s13;s9d14;s11d15;s16s18;s17d25;s26;s19;s10s20;d27;s21s27;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s28;s29;s32;s33;s34;/rC:;0,1.0058,0;4.7865,-6.8134,0;.868,-.4978,0;5.469,-6.0588,0;.868,1.5138,0;3.784,-6.5972,0;4.6091,-.4642,0;6.2916,.0712,0;3.2858,.5023,0;5.1595,-5.0911,0;1.736,-.0012,0;4.162,-4.871,0;5.9123,-1.6516,0;5.5359,-3.3728,0;4.9168,-1.4305,0;2.6938,-.3125,0;4.5408,-3.1508,0;5.2913,.2881,0;1.736,1.0058,0;3.8533,-3.9005,0;3.475,-5.6239,0;6.5989,-.9009,0;5.8427,-4.3396,0;4.2253,-2.1874,0;3.2345,-1.9769,0;2.5553,-2.731,0;4.757,1.9546,0;2.6938,1.3169,0;1.5768,-2.5248,0;2.8738,-3.6991,0;2.4983,-5.4095,0;7.5754,-1.1166,0;6.8196,-4.5532,0;-.4327,-.2506,0;-.4337,1.2545,0;4.9397,-7.2894,0;.8677,-.9978,0;5.9577,-6.1645,0;.868,2.0138,0;3.4477,-6.9672,0;4.1205,-.3579,0;6.6284,.4407,0;3.7858,.5023,0;4.2809,1.8019,0;5.2331,2.1072,0;4.6043,2.4307,0;2.8483,1.7924,0;2.1612,-5.7788,0;7.9129,-.7477,0;7.1564,-4.1836,0;

Duplicates CHEMBL5194087_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194087_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194087_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194087_t0.sdf

Formula	C₂₈H₁₇NO₅
MW	447.45
InChIKey	KPBRDVGHXDRHON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	6.1671
PSA	106.69
MR	132.748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.34738
PM7_Total_Energy_ev	-5329.54906
PM7_Electronic_Energy_ev	-47454.40109
PM7_Dipole_Debye	5.3638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.052
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	404.41
PM7_COSMO_Volue_cubic_ang	485.64
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	8.052
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	3.4004522064379628
OPENEYE_Name	3,14,19-trihydroxy-9-(1~{H}-indol-3-yl)-5-methyl-11-oxapentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2,4,6,8,12(20),13(18),14,16-nonaen-10-one
SMILES	c1ccc2c(c1)c(c[nH]2)c3c-4c5c(c(c6cccc(c6c5oc3=O)O)O)-c7c4cc(cc7O)C
Canonical_SMILES	Cc1cc(O)c2c(c1)c1c(c(=O)oc3c1c2c(O)c1c3c(O)ccc1)c1c[nH]c2c1cccc2
InChI	1/C28H17NO5/c1-12-9-15-20(19(31)10-12)24-25-22(15)23(16-11-29-17-7-3-2-5-13(16)17)28(33)34-27(25)21-14(26(24)32)6-4-8-18(21)30/h2-11,29-32H,1H3
InChI_3D	1S/C28H17NO5/c1-12-9-15-20(19(31)10-12)24-25-22(15)23(16-11-29-17-7-3-2-5-13(16)17)28(33)34-27(25)21-14(26(24)32)6-4-8-18(21)30/h2-11,29-32H,1H3
AuxInfo	1/0/N:28,1,2,3,4,5,6,7,8,9,10,19,12,11,16,17,20,22,23,14,13,25,26,15,18,24,21,27,29,32,33,34,30,31/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;s5;d4;d11;;s14;d8s14;d10s12;s15;s8d9;d6s12;s13d18;d7s13;s9d14;s11d15;s16s18;s17d25;s26;s19;s10s20;d27;s21s27;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s28;s29;s32;s33;s34;/rC:;0,1.0058,0;4.7865,-6.8134,0;.868,-.4978,0;5.469,-6.0588,0;.868,1.5138,0;3.784,-6.5972,0;4.6091,-.4642,0;6.2916,.0712,0;3.2858,.5023,0;5.1595,-5.0911,0;1.736,-.0012,0;4.162,-4.871,0;5.9123,-1.6516,0;5.5359,-3.3728,0;4.9168,-1.4305,0;2.6938,-.3125,0;4.5408,-3.1508,0;5.2913,.2881,0;1.736,1.0058,0;3.8533,-3.9005,0;3.475,-5.6239,0;6.5989,-.9009,0;5.8427,-4.3396,0;4.2253,-2.1874,0;3.2345,-1.9769,0;2.5553,-2.731,0;4.757,1.9546,0;2.6938,1.3169,0;1.5768,-2.5248,0;2.8738,-3.6991,0;2.4983,-5.4095,0;7.5754,-1.1166,0;6.8196,-4.5532,0;-.4327,-.2506,0;-.4337,1.2545,0;4.9397,-7.2894,0;.8677,-.9978,0;5.9577,-6.1645,0;.868,2.0138,0;3.4477,-6.9672,0;4.1205,-.3579,0;6.6284,.4407,0;3.7858,.5023,0;4.2809,1.8019,0;5.2331,2.1072,0;4.6043,2.4307,0;2.8483,1.7924,0;2.1612,-5.7788,0;7.9129,-.7477,0;7.1564,-4.1836,0;
Duplicates	CHEMBL5194087_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194087_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194087_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194087_t0.sdf