CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108977_t0 (9611)

Formula C₂₁H₁₅NO₅

MW 361.35

InChIKey SBIOAYOSJBGFTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 4.3396

PSA 107.19

MR 99.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.02131

PM7_Total_Energy_ev -4441.52493

PM7_Electronic_Energy_ev -35339.98486

PM7_Dipole_Debye 8.77791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 326.83

PM7_COSMO_Volue_cubic_ang 405.1

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.5275

PM7_Electronigativity_ev 5.5275

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.7029761544055266

OPENEYE_Name 1,8-dihydroxy-10-[(4-nitrophenyl)methyl]-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Cc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)CC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C21H15NO5/c23-17-5-1-3-14-16(11-12-7-9-13(10-8-12)22(26)27)15-4-2-6-18(24)20(15)21(25)19(14)17/h1-10,16,23-24H,11H2

InChI_3D 1S/C21H16NO5/c23-17-5-1-3-14-16(11-12-7-9-13(10-8-12)22(26)27)15-4-2-6-18(24)20(15)21(25)19(14)17/h1-10,16,23-24H,11H2,(H,26,27)

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,21,15,16,13,14,20,17,18,11,12,19,22,26,27,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)(23,24)(26,27)/CRV:22.5/rA:42nCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;;;s3d11;s4d12;s5d6;s7d8;d9s11;d10s12;s11s12;s13s14;s15s20;s16;s22;d19;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;-.1581,2.4263,0;1.1667,3.5466,0;-.8072,3.1939,0;.5176,4.3142,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8255,2.6066,0;-.4726,4.1417,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;1.9555,1.2703,0;-1.1183,4.9053,0;-2.1025,4.7279,0;2.6028,-2.5045,0;-.7799,5.8463,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.3267,1.9556,0;1.6589,3.6346,0;-1.299,3.1037,0;.6882,4.7842,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;2.3373,1.5931,0;1.5737,.9474,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL108977_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108977_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108977_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108977_t0.sdf

Formula	C₂₁H₁₅NO₅
MW	361.35
InChIKey	SBIOAYOSJBGFTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	4.3396
PSA	107.19
MR	99.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.02131
PM7_Total_Energy_ev	-4441.52493
PM7_Electronic_Energy_ev	-35339.98486
PM7_Dipole_Debye	8.77791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	326.83
PM7_COSMO_Volue_cubic_ang	405.1
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.5275
PM7_Electronigativity_ev	5.5275
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.7029761544055266
OPENEYE_Name	1,8-dihydroxy-10-[(4-nitrophenyl)methyl]-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Cc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)CC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C21H15NO5/c23-17-5-1-3-14-16(11-12-7-9-13(10-8-12)22(26)27)15-4-2-6-18(24)20(15)21(25)19(14)17/h1-10,16,23-24H,11H2
InChI_3D	1S/C21H16NO5/c23-17-5-1-3-14-16(11-12-7-9-13(10-8-12)22(26)27)15-4-2-6-18(24)20(15)21(25)19(14)17/h1-10,16,23-24H,11H2,(H,26,27)
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,21,15,16,13,14,20,17,18,11,12,19,22,26,27,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)(23,24)(26,27)/CRV:22.5/rA:42nCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;;;s3d11;s4d12;s5d6;s7d8;d9s11;d10s12;s11s12;s13s14;s15s20;s16;s22;d19;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;-.1581,2.4263,0;1.1667,3.5466,0;-.8072,3.1939,0;.5176,4.3142,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8255,2.6066,0;-.4726,4.1417,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;1.9555,1.2703,0;-1.1183,4.9053,0;-2.1025,4.7279,0;2.6028,-2.5045,0;-.7799,5.8463,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.3267,1.9556,0;1.6589,3.6346,0;-1.299,3.1037,0;.6882,4.7842,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;2.3373,1.5931,0;1.5737,.9474,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL108977_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108977_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108977_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108977_t0.sdf