CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06193_p0 (5703)

Formula C₁₇H₁₉N₅O₂

MW 325.37

InChIKey PEZPMAYDXJQYRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.1448

PSA 123.13

MR 91.1842

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.22683

PM7_Total_Energy_ev -3865.17655

PM7_Electronic_Energy_ev -29287.36548

PM7_Dipole_Debye 6.05936

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.762

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 343.82

PM7_COSMO_Volue_cubic_ang 375.88

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 7.762

PM7_Energy_Gap_ev 5.961

PM7_Global_Hardness_ev 2.9805

PM7_Global_Softness_ev 0.33551417547391377

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -0.745125

PM7_Electrophilicity_ev 3.835387057540681

OPENEYE_Name 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione

SMILES c1cc(c2c(c1NCCN)C(=O)c3ccncc3C2=O)NCCN

Canonical_SMILES NCCNc1ccc(c2c1C(=O)c1cnccc1C2=O)NCCN

InChI 1/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2

InChI_3D 1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2

AuxInfo 1/0/N:1,2,3,14,15,4,16,17,5,6,7,10,11,8,9,12,13,19,20,18,21,22,23,24/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s5d6;;s8;s1d8;s2d9;s6s8;s7s9;;;s14;s15;s4d5;s14;s15;s10s16;s11s17;d12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;/rC:;.0004,-1.0081,0;-4.3475,.505,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-.8739,.5065,0;-.8732,-1.5097,0;-2.6142,.5039,0;-2.6116,-1.5073,0;.8547,2.5095,0;.8568,-3.5115,0;-.0105,2.008,0;-.0087,-3.0106,0;-5.2154,-1.0084,0;1.7198,3.011,0;1.7223,-4.0124,0;-.8756,1.5065,0;-.8742,-2.5097,0;-2.6169,1.5039,0;-2.6126,-2.5073,0;.4332,.2497,0;.4332,-1.2585,0;-4.3475,1.005,0;-5.6491,.2459,0;-4.3477,-2.0062,0;1.1054,2.0769,0;.6039,2.9421,0;1.1072,-3.0787,0;.6063,-3.9442,0;-.2612,2.4406,0;.2403,1.5754,0;-.2592,-3.4433,0;.2417,-2.5778,0;2.1533,2.7617,0;1.719,3.511,0;2.1556,-3.7628,0;1.7218,-4.5124,0;-1.3091,1.7557,0;-1.3075,-2.7593,0;

Duplicates DB06193_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p0.sdf

Formula	C₁₇H₁₉N₅O₂
MW	325.37
InChIKey	PEZPMAYDXJQYRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.1448
PSA	123.13
MR	91.1842
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.22683
PM7_Total_Energy_ev	-3865.17655
PM7_Electronic_Energy_ev	-29287.36548
PM7_Dipole_Debye	6.05936
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.762
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	343.82
PM7_COSMO_Volue_cubic_ang	375.88
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	7.762
PM7_Energy_Gap_ev	5.961
PM7_Global_Hardness_ev	2.9805
PM7_Global_Softness_ev	0.33551417547391377
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-0.745125
PM7_Electrophilicity_ev	3.835387057540681
OPENEYE_Name	6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione
SMILES	c1cc(c2c(c1NCCN)C(=O)c3ccncc3C2=O)NCCN
Canonical_SMILES	NCCNc1ccc(c2c1C(=O)c1cnccc1C2=O)NCCN
InChI	1/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
InChI_3D	1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
AuxInfo	1/0/N:1,2,3,14,15,4,16,17,5,6,7,10,11,8,9,12,13,19,20,18,21,22,23,24/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s5d6;;s8;s1d8;s2d9;s6s8;s7s9;;;s14;s15;s4d5;s14;s15;s10s16;s11s17;d12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;/rC:;.0004,-1.0081,0;-4.3475,.505,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-.8739,.5065,0;-.8732,-1.5097,0;-2.6142,.5039,0;-2.6116,-1.5073,0;.8547,2.5095,0;.8568,-3.5115,0;-.0105,2.008,0;-.0087,-3.0106,0;-5.2154,-1.0084,0;1.7198,3.011,0;1.7223,-4.0124,0;-.8756,1.5065,0;-.8742,-2.5097,0;-2.6169,1.5039,0;-2.6126,-2.5073,0;.4332,.2497,0;.4332,-1.2585,0;-4.3475,1.005,0;-5.6491,.2459,0;-4.3477,-2.0062,0;1.1054,2.0769,0;.6039,2.9421,0;1.1072,-3.0787,0;.6063,-3.9442,0;-.2612,2.4406,0;.2403,1.5754,0;-.2592,-3.4433,0;.2417,-2.5778,0;2.1533,2.7617,0;1.719,3.511,0;2.1556,-3.7628,0;1.7218,-4.5124,0;-1.3091,1.7557,0;-1.3075,-2.7593,0;
Duplicates	DB06193_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p0.sdf