CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07564_p7_t0 (7026)

Formula C₁₅H₂₀N₇O₂

MW 330.37

InChIKey JUHXOBNFTFUPKQ-ALMUEOOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 0.932

PSA 126.15

MR 96.5052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.68498

PM7_Total_Energy_ev -3999.32332

PM7_Electronic_Energy_ev -31581.01907

PM7_Dipole_Debye 10.86111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -3.376

PM7_COSMO_Area_square_ang 323.47

PM7_COSMO_Volue_cubic_ang 371.6

PM7_Electron_Affinity_ev 3.376

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -7.2

PM7_Electronigativity_ev 7.2

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 6.7782426778242675

OPENEYE_Name 6-amino-2-(2-morpholin-4-ium-4-ylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1c2c(cc3c1nc([nH]3)NCC[NH+]4CCOCC4)nc([nH]c2=O)N

Canonical_SMILES Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCC[NH+]1CCOCC1

InChI 1/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)/p+1/fC15H20N7O2/h17,20-22H,16H2/q+1

InChI_3D 1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)/p+1

AuxInfo 1/1/N:15,14,10,11,12,13,1,2,3,5,4,6,8,9,7,21,22,17,16,18,19,20,23,24/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;;;;s10;s11;;s14;s4d7;s5d9;s6s7;s8s9;s10s11s14;s9;s7s15;d8;s12s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s21;s21;s22;s20;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;5.0234,-.5047,0;.8679,-1.5035,0;;8.0696,3.7274,0;8.6641,2.0974,0;9.014,4.0718,0;9.6084,2.4418,0;7.024,1.2267,0;6.5237,.3608,0;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;0,-1.0057,0;7.8995,2.7419,0;-.8675,.4975,0;6.0234,-.505,0;.8676,-2.5035,0;9.7882,3.4308,0;2.6029,-2.0046,0;2.6005,1.0067,0;7.5696,3.7261,0;7.982,4.2197,0;8.9139,1.6643,0;8.2806,1.7765,0;8.7629,4.5042,0;9.3955,4.3949,0;10.1084,2.4402,0;9.6946,1.9493,0;6.591,1.4768,0;7.4569,.9766,0;6.9566,.1107,0;6.0908,.611,0;4.586,.7863,0;-.4327,-1.2563,0;-1.2998,.2462,0;-.8689,.9975,0;6.2733,-.9381,0;7.4293,2.9122,0;

Duplicates DB07564_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p7_t0.sdf

Formula	C₁₅H₂₀N₇O₂
MW	330.37
InChIKey	JUHXOBNFTFUPKQ-ALMUEOOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	0.932
PSA	126.15
MR	96.5052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.68498
PM7_Total_Energy_ev	-3999.32332
PM7_Electronic_Energy_ev	-31581.01907
PM7_Dipole_Debye	10.86111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-3.376
PM7_COSMO_Area_square_ang	323.47
PM7_COSMO_Volue_cubic_ang	371.6
PM7_Electron_Affinity_ev	3.376
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-7.2
PM7_Electronigativity_ev	7.2
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	6.7782426778242675
OPENEYE_Name	6-amino-2-(2-morpholin-4-ium-4-ylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1c2c(cc3c1nc([nH]3)NCC[NH+]4CCOCC4)nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCC[NH+]1CCOCC1
InChI	1/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)/p+1/fC15H20N7O2/h17,20-22H,16H2/q+1
InChI_3D	1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)/p+1
AuxInfo	1/1/N:15,14,10,11,12,13,1,2,3,5,4,6,8,9,7,21,22,17,16,18,19,20,23,24/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;;;;s10;s11;;s14;s4d7;s5d9;s6s7;s8s9;s10s11s14;s9;s7s15;d8;s12s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s21;s21;s22;s20;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;5.0234,-.5047,0;.8679,-1.5035,0;;8.0696,3.7274,0;8.6641,2.0974,0;9.014,4.0718,0;9.6084,2.4418,0;7.024,1.2267,0;6.5237,.3608,0;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;0,-1.0057,0;7.8995,2.7419,0;-.8675,.4975,0;6.0234,-.505,0;.8676,-2.5035,0;9.7882,3.4308,0;2.6029,-2.0046,0;2.6005,1.0067,0;7.5696,3.7261,0;7.982,4.2197,0;8.9139,1.6643,0;8.2806,1.7765,0;8.7629,4.5042,0;9.3955,4.3949,0;10.1084,2.4402,0;9.6946,1.9493,0;6.591,1.4768,0;7.4569,.9766,0;6.9566,.1107,0;6.0908,.611,0;4.586,.7863,0;-.4327,-1.2563,0;-1.2998,.2462,0;-.8689,.9975,0;6.2733,-.9381,0;7.4293,2.9122,0;
Duplicates	DB07564_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p7_t0.sdf