CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02052_t1 (2307)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey FQCPPVRJPILDIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.4197

PSA 81.24

MR 83.0694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.56769

PM7_Total_Energy_ev -3259.47052

PM7_Electronic_Energy_ev -22242.54274

PM7_Dipole_Debye 7.8469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 284.03

PM7_COSMO_Volue_cubic_ang 310.26

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 2.7398697624331025

OPENEYE_Name 3-(3-nitroso-1~{H}-indol-2-yl)-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(c([nH]2)O)c3c(c4ccccc4[nH]3)N=O

Canonical_SMILES O=Nc1c([nH]c2c1cccc2)c1c(O)[nH]c2c1cccc2

InChI 1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H

InChI_3D 1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,21/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13d14;d13;s14;s12s15;s11s16;s16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;1.9109,-2.0782,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB02052_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t1.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	FQCPPVRJPILDIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.4197
PSA	81.24
MR	83.0694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.56769
PM7_Total_Energy_ev	-3259.47052
PM7_Electronic_Energy_ev	-22242.54274
PM7_Dipole_Debye	7.8469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	284.03
PM7_COSMO_Volue_cubic_ang	310.26
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	2.7398697624331025
OPENEYE_Name	3-(3-nitroso-1~{H}-indol-2-yl)-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(c([nH]2)O)c3c(c4ccccc4[nH]3)N=O
Canonical_SMILES	O=Nc1c([nH]c2c1cccc2)c1c(O)[nH]c2c1cccc2
InChI	1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
InChI_3D	1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,21/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13d14;d13;s14;s12s15;s11s16;s16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;1.9109,-2.0782,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB02052_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t1.sdf