CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05680 (5539)

Formula C₁₄H₁₇N₅

MW 255.32

InChIKey ZXBCLVSLRUWISJ-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.1073

PSA 69.62

MR 77.8824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.32486

PM7_Total_Energy_ev -2879.86845

PM7_Electronic_Energy_ev -21244.59862

PM7_Dipole_Debye 3.15068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 275.35

PM7_COSMO_Volue_cubic_ang 312.15

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.639913971834659

OPENEYE_Name 1-isobutyl-2-methyl-imidazo[4,5-c][1,5]naphthyridin-4-amine

SMILES c1cc2c(c3c(c(n2)N)nc(n3CC(C)C)C)nc1

Canonical_SMILES CC(Cn1c(C)nc2c1c1ncccc1nc2N)C

InChI 1/C14H17N5/c1-8(2)7-19-9(3)17-12-13(19)11-10(18-14(12)15)5-4-6-16-11/h4-6,8H,7H2,1-3H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C14H17N5/c1-8(2)7-19-9(3)17-12-13(19)11-10(18-14(12)15)5-4-6-16-11/h4-6,8H,7H2,1-3H3,(H2,15,18)

AuxInfo 1/1/N:11,12,10,1,2,3,13,14,9,4,5,6,7,8,19,15,17,16,18/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s5d6;s6;;s9;;;;s11s12s13;d3s5;s4d8;s6d9;s7s9s13;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;s19;/rC:;.8679,-.4978,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;4.3198,3.4643,0;.7352,3.3214,0;.8137,4.7334,0;2.1472,3.2429,0;1.4805,3.9881,0;.8679,1.5134,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;1.0686,2.9487,0;.4018,3.694,0;.3626,2.988,0;1.1864,5.0668,0;.4411,4.4,0;.4803,5.106,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8531,4.3215,0;4.3412,-.9975,0;4.7739,-.2474,0;

Duplicates DB05680

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05680.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05680.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05680.sdf

Formula	C₁₄H₁₇N₅
MW	255.32
InChIKey	ZXBCLVSLRUWISJ-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.1073
PSA	69.62
MR	77.8824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.32486
PM7_Total_Energy_ev	-2879.86845
PM7_Electronic_Energy_ev	-21244.59862
PM7_Dipole_Debye	3.15068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	275.35
PM7_COSMO_Volue_cubic_ang	312.15
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.639913971834659
OPENEYE_Name	1-isobutyl-2-methyl-imidazo[4,5-c][1,5]naphthyridin-4-amine
SMILES	c1cc2c(c3c(c(n2)N)nc(n3CC(C)C)C)nc1
Canonical_SMILES	CC(Cn1c(C)nc2c1c1ncccc1nc2N)C
InChI	1/C14H17N5/c1-8(2)7-19-9(3)17-12-13(19)11-10(18-14(12)15)5-4-6-16-11/h4-6,8H,7H2,1-3H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C14H17N5/c1-8(2)7-19-9(3)17-12-13(19)11-10(18-14(12)15)5-4-6-16-11/h4-6,8H,7H2,1-3H3,(H2,15,18)
AuxInfo	1/1/N:11,12,10,1,2,3,13,14,9,4,5,6,7,8,19,15,17,16,18/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s5d6;s6;;s9;;;;s11s12s13;d3s5;s4d8;s6d9;s7s9s13;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;s19;/rC:;.8679,-.4978,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;4.3198,3.4643,0;.7352,3.3214,0;.8137,4.7334,0;2.1472,3.2429,0;1.4805,3.9881,0;.8679,1.5134,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;1.0686,2.9487,0;.4018,3.694,0;.3626,2.988,0;1.1864,5.0668,0;.4411,4.4,0;.4803,5.106,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8531,4.3215,0;4.3412,-.9975,0;4.7739,-.2474,0;
Duplicates	DB05680
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05680.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05680.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05680.sdf