CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04823 (5154)

Formula C₂₀H₁₅NO₃

MW 317.34

InChIKey SJDACOMXKWHBOW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.5223

PSA 69.56

MR 94.6377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.27503

PM7_Total_Energy_ev -3730.49322

PM7_Electronic_Energy_ev -28208.34848

PM7_Dipole_Debye 3.97746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 316.7

PM7_COSMO_Volue_cubic_ang 369.55

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.5169792095042265

OPENEYE_Name 3,3-bis(4-hydroxyphenyl)indolin-2-one

SMILES c1ccc2c(c1)C(C(=O)N2)(c3ccc(cc3)O)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)C1(c2ccc(cc2)O)C(=O)Nc2c1cccc2

InChI 1/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)/f/h21H

InChI_3D 1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,10,11,12,13,14,17,18,15,16,19,20,21,23,24,22/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;s6d7;d3;d8s15;s9d10;s11d12;;s13s14s15s19;s16s19;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;2.572,-2.7185,0;.9871,-2.0127,0;.868,1.5138,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.1631,-3.6368,0;.5781,-2.931,0;4.2093,-1.1876,0;1.9819,-1.9112,0;1.736,-.0012,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;6.8163,-2.6929,0;.7573,-4.6612,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;3.0692,-2.6656,0;.6938,-1.6078,0;.868,2.0138,0;6.3767,-.9364,0;5.0754,-3.1902,0;2.4582,-4.0405,0;.0807,-2.9818,0;2.8483,1.7924,0;7.2494,-2.4429,0;1.0512,-5.0657,0;

Duplicates DB04823

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04823.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04823.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04823.sdf

Formula	C₂₀H₁₅NO₃
MW	317.34
InChIKey	SJDACOMXKWHBOW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.5223
PSA	69.56
MR	94.6377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.27503
PM7_Total_Energy_ev	-3730.49322
PM7_Electronic_Energy_ev	-28208.34848
PM7_Dipole_Debye	3.97746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	316.7
PM7_COSMO_Volue_cubic_ang	369.55
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.5169792095042265
OPENEYE_Name	3,3-bis(4-hydroxyphenyl)indolin-2-one
SMILES	c1ccc2c(c1)C(C(=O)N2)(c3ccc(cc3)O)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)C1(c2ccc(cc2)O)C(=O)Nc2c1cccc2
InChI	1/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)/f/h21H
InChI_3D	1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,10,11,12,13,14,17,18,15,16,19,20,21,23,24,22/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;s6d7;d3;d8s15;s9d10;s11d12;;s13s14s15s19;s16s19;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;2.572,-2.7185,0;.9871,-2.0127,0;.868,1.5138,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.1631,-3.6368,0;.5781,-2.931,0;4.2093,-1.1876,0;1.9819,-1.9112,0;1.736,-.0012,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;6.8163,-2.6929,0;.7573,-4.6612,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;3.0692,-2.6656,0;.6938,-1.6078,0;.868,2.0138,0;6.3767,-.9364,0;5.0754,-3.1902,0;2.4582,-4.0405,0;.0807,-2.9818,0;2.8483,1.7924,0;7.2494,-2.4429,0;1.0512,-5.0657,0;
Duplicates	DB04823
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04823.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04823.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04823.sdf