CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17043_t0 (13295)

Formula C₁₂H₁₁N₃O

MW 213.24

InChIKey DKXHSOUZPMHNIZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.373

PSA 61.27

MR 65.2315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.57201

PM7_Total_Energy_ev -2475.4692

PM7_Electronic_Energy_ev -14965.80004

PM7_Dipole_Debye 3.77345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 236.43

PM7_COSMO_Volue_cubic_ang 247.55

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.843701044386423

OPENEYE_Name 2-(4-pyridyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-ol

SMILES c1cnccc1c2cc3c([nH]2)CCN=C3O

Canonical_SMILES OC1=NCCc2c1cc([nH]2)c1ccncc1

InChI 1/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)/f/h16H

InChI_3D 1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)

AuxInfo 1/1/N:1,2,11,4,5,12,3,6,7,9,8,10,13,14,15,16/E:(1,2)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;;d1;s2;s1d2;s3;d3s6;d7;s7;s9;s11;s4d5;d10s12;s8s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s15;s16;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;6.2962,-.5034,0;0,-1.0058,0;2.6938,.311,0;.8674,-2.5037,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.8483,.7865,0;1.3003,-2.7539,0;

Duplicates DB17043_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17043_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17043_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17043_t0.sdf

Formula	C₁₂H₁₁N₃O
MW	213.24
InChIKey	DKXHSOUZPMHNIZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.373
PSA	61.27
MR	65.2315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.57201
PM7_Total_Energy_ev	-2475.4692
PM7_Electronic_Energy_ev	-14965.80004
PM7_Dipole_Debye	3.77345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	236.43
PM7_COSMO_Volue_cubic_ang	247.55
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.843701044386423
OPENEYE_Name	2-(4-pyridyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-ol
SMILES	c1cnccc1c2cc3c([nH]2)CCN=C3O
Canonical_SMILES	OC1=NCCc2c1cc([nH]2)c1ccncc1
InChI	1/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)/f/h16H
InChI_3D	1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
AuxInfo	1/1/N:1,2,11,4,5,12,3,6,7,9,8,10,13,14,15,16/E:(1,2)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;;d1;s2;s1d2;s3;d3s6;d7;s7;s9;s11;s4d5;d10s12;s8s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s15;s16;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;6.2962,-.5034,0;0,-1.0058,0;2.6938,.311,0;.8674,-2.5037,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.8483,.7865,0;1.3003,-2.7539,0;
Duplicates	DB17043_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17043_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17043_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17043_t0.sdf