CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07919 (7424)

Formula C₁₃H₁₂N₂O

MW 212.25

InChIKey BXNJHAXVSOCGBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

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 2.42

logP 3.0331

PSA 37.91

MR 65.0577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.89376

PM7_Total_Energy_ev -2425.71889

PM7_Electronic_Energy_ev -15039.81382

PM7_Dipole_Debye 4.12521

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 241.03

PM7_COSMO_Volue_cubic_ang 252.32

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.545985407113645

OPENEYE_Name 7-methoxy-1-methyl-9~{H}-pyrido[3,4-b]indole

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2ccnc1C

InChI 1/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

InChI_3D 1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

AuxInfo 1/0/N:12,13,2,1,3,5,4,11,10,6,7,8,9,14,15,16/rA:28nCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;s11;;s5d11;s8s9;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s15;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.6017,2.1193,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.1548,2.5893,0;

Duplicates DB07919

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07919.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07919.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07919.sdf

Formula	C₁₃H₁₂N₂O
MW	212.25
InChIKey	BXNJHAXVSOCGBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
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	2.42
logP	3.0331
PSA	37.91
MR	65.0577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.89376
PM7_Total_Energy_ev	-2425.71889
PM7_Electronic_Energy_ev	-15039.81382
PM7_Dipole_Debye	4.12521
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	241.03
PM7_COSMO_Volue_cubic_ang	252.32
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.545985407113645
OPENEYE_Name	7-methoxy-1-methyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2ccnc1C
InChI	1/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
InChI_3D	1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
AuxInfo	1/0/N:12,13,2,1,3,5,4,11,10,6,7,8,9,14,15,16/rA:28nCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;s11;;s5d11;s8s9;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s15;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.6017,2.1193,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.1548,2.5893,0;
Duplicates	DB07919
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07919.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07919.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07919.sdf