CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110734_p7 (11615)

Formula C₂₀H₂₆N₇O₂

MW 396.47

InChIKey UYQBZOHBWZRWNY-IPROOFOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.0393

PSA 109.02

MR 119.17

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.13771

PM7_Total_Energy_ev -4693.6033

PM7_Electronic_Energy_ev -39001.38458

PM7_Dipole_Debye 16.82708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.131

PM7_LUMO_Energy_ev -4.607

PM7_COSMO_Area_square_ang 412.76

PM7_COSMO_Volue_cubic_ang 468.18

PM7_Electron_Affinity_ev 4.607

PM7_Ionization_Energy_ev 12.131

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -8.369

PM7_Electronigativity_ev 8.369

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 9.308899654439129

OPENEYE_Name 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCc4nnnn4C5CCCCC5

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCc1nnnn1C1CCCCC1

InChI 1/C20H25N7O2/c28-19-13-26-12-14-11-16(8-9-17(14)21-20(26)22-19)29-10-4-7-18-23-24-25-27(18)15-5-2-1-3-6-15/h8-9,11,15H,1-7,10,12-13H2,(H,21,22,28)/p+1/fC20H26N7O2/h21-22H/q+1

InChI_3D 1S/C20H26N7O2/c28-19-13-26-12-14-11-16(8-9-17(14)21-20(26)22-19)29-10-4-7-18-23-24-25-27(18)15-5-2-1-3-6-15/h8-9,11,15,21H,1-7,10,12-13H2,(H,22,28)

AuxInfo 1/1/N:12,13,14,19,15,16,18,2,1,20,3,10,11,4,17,6,5,7,8,9,24,26,21,22,23,27,25,28,29/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s8;;s12;s12;s13;s14;s15s16;s7;s18;s19;d7;s21;d22;s5d9;s7s17s23;s8s9;s9s10s11;d8;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s26;s24;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;-4.3258,-.5068,0;5.0234,.501,0;3.4722,-.0024,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.8354,-4.6584,0;-3.7645,-4.2884,0;-2.0468,-4.0435,0;-3.9064,-3.2933,0;-2.1887,-3.0483,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;2.6037,-.4989,0;-4.4244,-1.5024,0;4.4307,-.3142,0;3.4726,1.0054,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.4635,-4.9926,0;-3.0991,-5.0833,0;-3.8665,-4.7779,0;-4.2642,-4.2724,0;-1.5715,-3.8885,0;-1.8121,-4.4849,0;-4.3813,-3.4497,0;-4.1437,-2.8532,0;-2.0839,-2.5595,0;-1.689,-3.0658,0;-2.8543,-2.2441,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL110734_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110734_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110734_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110734_p7.sdf

Formula	C₂₀H₂₆N₇O₂
MW	396.47
InChIKey	UYQBZOHBWZRWNY-IPROOFOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.0393
PSA	109.02
MR	119.17
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.13771
PM7_Total_Energy_ev	-4693.6033
PM7_Electronic_Energy_ev	-39001.38458
PM7_Dipole_Debye	16.82708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.131
PM7_LUMO_Energy_ev	-4.607
PM7_COSMO_Area_square_ang	412.76
PM7_COSMO_Volue_cubic_ang	468.18
PM7_Electron_Affinity_ev	4.607
PM7_Ionization_Energy_ev	12.131
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-8.369
PM7_Electronigativity_ev	8.369
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	9.308899654439129
OPENEYE_Name	7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCc4nnnn4C5CCCCC5
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCc1nnnn1C1CCCCC1
InChI	1/C20H25N7O2/c28-19-13-26-12-14-11-16(8-9-17(14)21-20(26)22-19)29-10-4-7-18-23-24-25-27(18)15-5-2-1-3-6-15/h8-9,11,15H,1-7,10,12-13H2,(H,21,22,28)/p+1/fC20H26N7O2/h21-22H/q+1
InChI_3D	1S/C20H26N7O2/c28-19-13-26-12-14-11-16(8-9-17(14)21-20(26)22-19)29-10-4-7-18-23-24-25-27(18)15-5-2-1-3-6-15/h8-9,11,15,21H,1-7,10,12-13H2,(H,22,28)
AuxInfo	1/1/N:12,13,14,19,15,16,18,2,1,20,3,10,11,4,17,6,5,7,8,9,24,26,21,22,23,27,25,28,29/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s8;;s12;s12;s13;s14;s15s16;s7;s18;s19;d7;s21;d22;s5d9;s7s17s23;s8s9;s9s10s11;d8;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s26;s24;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;-4.3258,-.5068,0;5.0234,.501,0;3.4722,-.0024,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.8354,-4.6584,0;-3.7645,-4.2884,0;-2.0468,-4.0435,0;-3.9064,-3.2933,0;-2.1887,-3.0483,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;2.6037,-.4989,0;-4.4244,-1.5024,0;4.4307,-.3142,0;3.4726,1.0054,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.4635,-4.9926,0;-3.0991,-5.0833,0;-3.8665,-4.7779,0;-4.2642,-4.2724,0;-1.5715,-3.8885,0;-1.8121,-4.4849,0;-4.3813,-3.4497,0;-4.1437,-2.8532,0;-2.0839,-2.5595,0;-1.689,-3.0658,0;-2.8543,-2.2441,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL110734_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110734_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110734_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110734_p7.sdf