CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07564_p0_t1 (7025)

Formula C₁₅H₂₀N₇O₂

MW 330.37

InChIKey JUHXOBNFTFUPKQ-WTJIOLOSNA-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 143.59918

PM7_Total_Energy_ev -3999.28138

PM7_Electronic_Energy_ev -31503.85678

PM7_Dipole_Debye 11.35387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.056

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 322.97

PM7_COSMO_Volue_cubic_ang 375.71

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 11.056

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -7.243

PM7_Electronigativity_ev 7.243

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 6.879235378966693

OPENEYE_Name 6-amino-2-(2-morpholin-4-ium-4-ylethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1c2c(cc3c1[nH]c(n3)NCC[NH+]4CCOCC4)nc([nH]c2=O)N

Canonical_SMILES Nc1nc2cc3nc([nH]c3cc2c(=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/h17,19,21-22H,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:14,15,10,11,12,13,1,2,3,5,6,4,8,9,7,20,21,17,18,16,19,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;;;;s10;s11;;s14;s4d7;s5d9;s6s7;s8s9;s9;s7s14;s10s11s15;d8;s12s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s20;s21;s22;/rC:2.6012,1.5124,0;2.6037,-.4989,0;1.7357,1.0057,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;5.0234,.501,0;.8679,1.5135,0;;8.0696,4.7331,0;8.6641,3.1031,0;9.014,5.0775,0;9.6084,3.4475,0;6.5237,1.3665,0;7.024,2.2324,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;6.0234,.5007,0;7.8995,3.7477,0;.8679,2.5135,0;9.7882,4.4365,0;2.6005,2.0124,0;2.6029,-.9989,0;7.5696,4.7318,0;7.982,5.2254,0;8.9139,2.67,0;8.2806,2.7822,0;8.7629,5.5099,0;9.3955,5.4006,0;10.1084,3.4459,0;9.6946,2.955,0;6.9566,1.1164,0;6.0908,1.6167,0;6.591,2.4825,0;7.4569,1.9823,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.2733,.0676,0;7.4293,3.9179,0;

Duplicates DB07564_p0_t1;DB07564_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t1.sdf

Formula	C₁₅H₂₀N₇O₂
MW	330.37
InChIKey	JUHXOBNFTFUPKQ-WTJIOLOSNA-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	143.59918
PM7_Total_Energy_ev	-3999.28138
PM7_Electronic_Energy_ev	-31503.85678
PM7_Dipole_Debye	11.35387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.056
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	322.97
PM7_COSMO_Volue_cubic_ang	375.71
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	11.056
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-7.243
PM7_Electronigativity_ev	7.243
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	6.879235378966693
OPENEYE_Name	6-amino-2-(2-morpholin-4-ium-4-ylethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1c2c(cc3c1[nH]c(n3)NCC[NH+]4CCOCC4)nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2cc3nc([nH]c3cc2c(=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/h17,19,21-22H,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:14,15,10,11,12,13,1,2,3,5,6,4,8,9,7,20,21,17,18,16,19,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;;;;s10;s11;;s14;s4d7;s5d9;s6s7;s8s9;s9;s7s14;s10s11s15;d8;s12s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s20;s21;s22;/rC:2.6012,1.5124,0;2.6037,-.4989,0;1.7357,1.0057,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;5.0234,.501,0;.8679,1.5135,0;;8.0696,4.7331,0;8.6641,3.1031,0;9.014,5.0775,0;9.6084,3.4475,0;6.5237,1.3665,0;7.024,2.2324,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;6.0234,.5007,0;7.8995,3.7477,0;.8679,2.5135,0;9.7882,4.4365,0;2.6005,2.0124,0;2.6029,-.9989,0;7.5696,4.7318,0;7.982,5.2254,0;8.9139,2.67,0;8.2806,2.7822,0;8.7629,5.5099,0;9.3955,5.4006,0;10.1084,3.4459,0;9.6946,2.955,0;6.9566,1.1164,0;6.0908,1.6167,0;6.591,2.4825,0;7.4569,1.9823,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.2733,.0676,0;7.4293,3.9179,0;
Duplicates	DB07564_p0_t1;DB07564_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t1.sdf