CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07303 (6718)

Formula C₁₈H₁₈N₄O

MW 306.37

InChIKey PGAWZMRRCVSRIM-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.0007

PSA 73.06

MR 92.1571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.71345

PM7_Total_Energy_ev -3492.65832

PM7_Electronic_Energy_ev -25146.01744

PM7_Dipole_Debye 1.92604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.987

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 346.31

PM7_COSMO_Volue_cubic_ang 373.27

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 7.987

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 2.6205679625034466

OPENEYE_Name ~{N}3-[[3-(5-methoxy-3-pyridyl)phenyl]methyl]pyridine-2,3-diamine

SMILES c1cc(cc(c1)CNc2cccnc2N)c3cc(cnc3)OC

Canonical_SMILES COc1cncc(c1)c1cccc(c1)CNc1cccnc1N

InChI 1/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)/f/h19H2

InChI_3D 1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)

AuxInfo 1/1/N:17,1,2,4,3,5,8,6,7,18,9,10,13,11,12,15,14,16,21,19,20,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;;;s3d6;d7s9s11;d4s6;s5;s7d10;d14;;s13;d9s10;d8s16;s16;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s21;s21;s22;/rC:2.5952,-3.5179,0;-.8675,.4975,0;1.727,-4.0142,0;2.5967,-2.5127,0;;.8617,-2.5102,0;-.8726,-3.5166,0;-.8675,1.5027,0;-.0073,-5.0206,0;-1.7423,-5.0181,0;.8602,-3.5154,0;-.0058,-4.0154,0;1.7299,-2.0038,0;.8675,.4975,0;-1.7408,-4.0129,0;.8675,1.5027,0;-3.4729,-4.0079,0;1.7313,-1.0038,0;-.8755,-5.527,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-2.6054,-3.5104,0;3.0275,-3.7692,0;-1.3001,.2469,0;1.7263,-4.5142,0;3.0308,-2.2646,0;0,-.5,0;.4283,-2.2608,0;-.8719,-3.0166,0;-1.3012,1.7514,0;.4261,-5.2699,0;-2.1764,-5.2662,0;-3.2241,-4.4416,0;-3.7216,-3.5741,0;-3.9066,-4.2566,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;

Duplicates DB07303

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07303.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07303.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07303.sdf

Formula	C₁₈H₁₈N₄O
MW	306.37
InChIKey	PGAWZMRRCVSRIM-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.0007
PSA	73.06
MR	92.1571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.71345
PM7_Total_Energy_ev	-3492.65832
PM7_Electronic_Energy_ev	-25146.01744
PM7_Dipole_Debye	1.92604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.987
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	346.31
PM7_COSMO_Volue_cubic_ang	373.27
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	7.987
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	2.6205679625034466
OPENEYE_Name	~{N}3-[[3-(5-methoxy-3-pyridyl)phenyl]methyl]pyridine-2,3-diamine
SMILES	c1cc(cc(c1)CNc2cccnc2N)c3cc(cnc3)OC
Canonical_SMILES	COc1cncc(c1)c1cccc(c1)CNc1cccnc1N
InChI	1/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
AuxInfo	1/1/N:17,1,2,4,3,5,8,6,7,18,9,10,13,11,12,15,14,16,21,19,20,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;;;s3d6;d7s9s11;d4s6;s5;s7d10;d14;;s13;d9s10;d8s16;s16;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s21;s21;s22;/rC:2.5952,-3.5179,0;-.8675,.4975,0;1.727,-4.0142,0;2.5967,-2.5127,0;;.8617,-2.5102,0;-.8726,-3.5166,0;-.8675,1.5027,0;-.0073,-5.0206,0;-1.7423,-5.0181,0;.8602,-3.5154,0;-.0058,-4.0154,0;1.7299,-2.0038,0;.8675,.4975,0;-1.7408,-4.0129,0;.8675,1.5027,0;-3.4729,-4.0079,0;1.7313,-1.0038,0;-.8755,-5.527,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-2.6054,-3.5104,0;3.0275,-3.7692,0;-1.3001,.2469,0;1.7263,-4.5142,0;3.0308,-2.2646,0;0,-.5,0;.4283,-2.2608,0;-.8719,-3.0166,0;-1.3012,1.7514,0;.4261,-5.2699,0;-2.1764,-5.2662,0;-3.2241,-4.4416,0;-3.7216,-3.5741,0;-3.9066,-4.2566,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	DB07303
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07303.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07303.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07303.sdf