CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07525 (6984)

Formula C₁₅H₁₄N₂O

MW 238.29

InChIKey GHQCCHWTDLTMJT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.1623

PSA 37.91

MR 72.0387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.99199

PM7_Total_Energy_ev -2697.98144

PM7_Electronic_Energy_ev -18006.34907

PM7_Dipole_Debye 1.0474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 266.76

PM7_COSMO_Volue_cubic_ang 295.01

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.5897370819751298

OPENEYE_Name 3-[(3-methoxyphenyl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1cc(cc(c1)OC)Cc2c[nH]c3c2cccn3

Canonical_SMILES COc1cccc(c1)Cc1c[nH]c2c1cccn2

InChI 1/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)/f/h17H

InChI_3D 1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)

AuxInfo 1/1/N:14,1,2,4,5,3,7,15,6,8,10,11,12,9,13,16,17,18/F:m/rA:32nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3;s4d6;d8s9;d5s6;d9;;s10s11;d7s13;s8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s17;/rC:2.9488,3.9097,0;;.868,.5079,0;2.6439,2.9573,0;3.9317,4.12,0;4.2948,2.4235,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.3119,2.2131,0;2.6938,.311,0;4.6097,3.378,0;1.736,-1.0071,0;5.8952,4.5388,0;3.0028,1.262,0;.868,-1.5037,0;2.6938,-1.3184,0;5.5876,3.5873,0;2.6131,4.2803,0;-.4337,.2487,0;.868,1.0079,0;2.1549,2.8526,0;4.0841,4.5962,0;4.6288,2.0514,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.4195,4.6926,0;6.371,4.385,0;6.0491,5.0146,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8483,-1.7939,0;

Duplicates DB07525

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07525.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07525.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07525.sdf

Formula	C₁₅H₁₄N₂O
MW	238.29
InChIKey	GHQCCHWTDLTMJT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.1623
PSA	37.91
MR	72.0387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.99199
PM7_Total_Energy_ev	-2697.98144
PM7_Electronic_Energy_ev	-18006.34907
PM7_Dipole_Debye	1.0474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	266.76
PM7_COSMO_Volue_cubic_ang	295.01
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.5897370819751298
OPENEYE_Name	3-[(3-methoxyphenyl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc(cc(c1)OC)Cc2c[nH]c3c2cccn3
Canonical_SMILES	COc1cccc(c1)Cc1c[nH]c2c1cccn2
InChI	1/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)/f/h17H
InChI_3D	1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
AuxInfo	1/1/N:14,1,2,4,5,3,7,15,6,8,10,11,12,9,13,16,17,18/F:m/rA:32nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3;s4d6;d8s9;d5s6;d9;;s10s11;d7s13;s8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s17;/rC:2.9488,3.9097,0;;.868,.5079,0;2.6439,2.9573,0;3.9317,4.12,0;4.2948,2.4235,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.3119,2.2131,0;2.6938,.311,0;4.6097,3.378,0;1.736,-1.0071,0;5.8952,4.5388,0;3.0028,1.262,0;.868,-1.5037,0;2.6938,-1.3184,0;5.5876,3.5873,0;2.6131,4.2803,0;-.4337,.2487,0;.868,1.0079,0;2.1549,2.8526,0;4.0841,4.5962,0;4.6288,2.0514,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.4195,4.6926,0;6.371,4.385,0;6.0491,5.0146,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8483,-1.7939,0;
Duplicates	DB07525
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07525.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07525.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07525.sdf