CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07150_t1 (6532)

Formula C₁₇H₁₃NO₂

MW 263.3

InChIKey TZSAUHFQBQSUJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.4788

PSA 49.66

MR 81.111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.4362

PM7_Total_Energy_ev -3037.51936

PM7_Electronic_Energy_ev -20106.5884

PM7_Dipole_Debye 2.29848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 286.47

PM7_COSMO_Volue_cubic_ang 315.58

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.034857216098436

OPENEYE_Name 4-[4-(nitrosomethyl)-1-naphthyl]phenol

SMILES c1ccc2c(c1)c(ccc2CN=O)c3ccc(cc3)O

Canonical_SMILES O=NCc1ccc(c2c1cccc2)c1ccc(cc1)O

InChI 1/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-10,19H,11H2

InChI_3D 1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-10,19H,11H2

AuxInfo 1/0/N:2,1,4,3,6,7,8,9,10,5,17,13,15,16,12,14,11,18,19,20/E:(5,6)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d6;s7;d3;d4s11;s6d7;d5s11s13;d8s12;s9d10;s15;s17;s16;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.471,-2.7465,0;1.736,-2.7463,0;3.4735,1.0079,0;3.4709,-3.7517,0;1.7359,-3.7515,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.2489,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6034,-4.2593,0;2.5985,2.5124,0;2.5959,3.5124,0;2.6032,-5.2593,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9037,-2.4959,0;1.3034,-2.4956,0;3.9064,1.258,0;3.9046,-4.0005,0;1.3021,-4.0002,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0362,-5.5094,0;

Duplicates DB07150_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t1.sdf

Formula	C₁₇H₁₃NO₂
MW	263.3
InChIKey	TZSAUHFQBQSUJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.4788
PSA	49.66
MR	81.111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.4362
PM7_Total_Energy_ev	-3037.51936
PM7_Electronic_Energy_ev	-20106.5884
PM7_Dipole_Debye	2.29848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	286.47
PM7_COSMO_Volue_cubic_ang	315.58
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.034857216098436
OPENEYE_Name	4-[4-(nitrosomethyl)-1-naphthyl]phenol
SMILES	c1ccc2c(c1)c(ccc2CN=O)c3ccc(cc3)O
Canonical_SMILES	O=NCc1ccc(c2c1cccc2)c1ccc(cc1)O
InChI	1/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-10,19H,11H2
InChI_3D	1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-10,19H,11H2
AuxInfo	1/0/N:2,1,4,3,6,7,8,9,10,5,17,13,15,16,12,14,11,18,19,20/E:(5,6)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d6;s7;d3;d4s11;s6d7;d5s11s13;d8s12;s9d10;s15;s17;s16;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.471,-2.7465,0;1.736,-2.7463,0;3.4735,1.0079,0;3.4709,-3.7517,0;1.7359,-3.7515,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.2489,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6034,-4.2593,0;2.5985,2.5124,0;2.5959,3.5124,0;2.6032,-5.2593,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9037,-2.4959,0;1.3034,-2.4956,0;3.9064,1.258,0;3.9046,-4.0005,0;1.3021,-4.0002,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0362,-5.5094,0;
Duplicates	DB07150_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t1.sdf