CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07564_p0_t0 (7024)

Formula C₁₅H₁₉N₇O₂

MW 329.36

InChIKey JUHXOBNFTFUPKQ-PBEUQOSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 0.7178

PSA 124.95

MR 95.5425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.38356

PM7_Total_Energy_ev -3991.71625

PM7_Electronic_Energy_ev -28693.80776

PM7_Dipole_Debye 6.08752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 344.86

PM7_COSMO_Volue_cubic_ang 368.78

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.426241308325709

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

SMILES c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)nc([nH]c2=O)N

Canonical_SMILES Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCCN1CCOCC1

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)/f/h17,20-21H,16H2

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)

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:43nCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;;7.022,2.9573,0;8.5243,2.0893,0;7.5249,3.8277,0;9.0272,2.9597,0;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;7.5243,2.0926,0;-.8675,.4975,0;6.0234,-.505,0;.8676,-2.5035,0;8.53,3.8333,0;2.6029,-2.0046,0;2.6005,1.0067,0;6.6395,2.6353,0;6.6388,3.2785,0;8.9939,1.9177,0;8.4363,1.5971,0;7.0548,3.9979,0;7.6099,4.3204,0;9.4116,3.2794,0;9.4094,2.6374,0;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;

Duplicates DB07564_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t0.sdf

Formula	C₁₅H₁₉N₇O₂
MW	329.36
InChIKey	JUHXOBNFTFUPKQ-PBEUQOSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	0.7178
PSA	124.95
MR	95.5425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.38356
PM7_Total_Energy_ev	-3991.71625
PM7_Electronic_Energy_ev	-28693.80776
PM7_Dipole_Debye	6.08752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	344.86
PM7_COSMO_Volue_cubic_ang	368.78
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.426241308325709
OPENEYE_Name	6-amino-2-(2-morpholinoethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCCN1CCOCC1
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)/f/h17,20-21H,16H2
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)
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:43nCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;;7.022,2.9573,0;8.5243,2.0893,0;7.5249,3.8277,0;9.0272,2.9597,0;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;7.5243,2.0926,0;-.8675,.4975,0;6.0234,-.505,0;.8676,-2.5035,0;8.53,3.8333,0;2.6029,-2.0046,0;2.6005,1.0067,0;6.6395,2.6353,0;6.6388,3.2785,0;8.9939,1.9177,0;8.4363,1.5971,0;7.0548,3.9979,0;7.6099,4.3204,0;9.4116,3.2794,0;9.4094,2.6374,0;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;
Duplicates	DB07564_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07564_p0_t0.sdf