CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106922_p7 (7347)

Formula C₂₂H₃₁N₄O₃

MW 399.51

InChIKey LQTCEWMRBGMMNY-SPHWXMIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.8762

PSA 85.73

MR 124.37

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.46466

PM7_Total_Energy_ev -4745.56052

PM7_Electronic_Energy_ev -39027.57551

PM7_Dipole_Debye 23.63486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.672

PM7_LUMO_Energy_ev -4.639

PM7_COSMO_Area_square_ang 434.32

PM7_COSMO_Volue_cubic_ang 487.26

PM7_Electron_Affinity_ev 4.639

PM7_Ionization_Energy_ev 10.672

PM7_Energy_Gap_ev 6.033

PM7_Global_Hardness_ev 3.0165

PM7_Global_Softness_ev 0.3315100281783524

PM7_Chemical_Potential_ev -7.6555

PM7_Electronigativity_ev 7.6555

PM7_Back_Donation_Energy_ev -0.754125

PM7_Electrophilicity_ev 9.714351110558594

OPENEYE_Name ~{N}-cyclohexyl-~{N}-ethyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CC

Canonical_SMILES CCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1

InChI 1/C22H30N4O3/c1-2-26(17-7-4-3-5-8-17)21(28)9-6-12-29-18-10-11-19-16(13-18)14-25-15-20(27)24-22(25)23-19/h10-11,13,17H,2-9,12,14-15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O3/h23-24H/q+1

InChI_3D 1S/C22H31N4O3/c1-2-26(17-7-4-3-5-8-17)21(28)9-6-12-29-18-10-11-19-16(13-18)14-25-15-20(27)24-22(25)23-19/h10-11,13,17,23H,2-9,12,14-15H2,1H3,(H,24,27)

AuxInfo 1/1/N:18,21,12,13,14,20,15,16,19,2,1,22,3,10,11,4,17,6,5,7,9,8,23,24,25,26,27,28,29/E:(4,5)(7,8)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s18;s20;s5d8;s7s8;s8s10s11;s9s17s21;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.1155,-4.2659,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-2.8048,-2.3774,0;-6.052,-2.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-5.1875,-2.0093,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.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;-1.6825,-4.516,0;-2.2856,-4.7361,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-2.6333,-1.9078,0;-5.8008,-2.9441,0;-6.3033,-2.0795,0;-6.4843,-2.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-5.4387,-1.577,0;-4.9362,-2.4416,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL106922_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106922_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106922_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106922_p7.sdf

Formula	C₂₂H₃₁N₄O₃
MW	399.51
InChIKey	LQTCEWMRBGMMNY-SPHWXMIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.8762
PSA	85.73
MR	124.37
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.46466
PM7_Total_Energy_ev	-4745.56052
PM7_Electronic_Energy_ev	-39027.57551
PM7_Dipole_Debye	23.63486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.672
PM7_LUMO_Energy_ev	-4.639
PM7_COSMO_Area_square_ang	434.32
PM7_COSMO_Volue_cubic_ang	487.26
PM7_Electron_Affinity_ev	4.639
PM7_Ionization_Energy_ev	10.672
PM7_Energy_Gap_ev	6.033
PM7_Global_Hardness_ev	3.0165
PM7_Global_Softness_ev	0.3315100281783524
PM7_Chemical_Potential_ev	-7.6555
PM7_Electronigativity_ev	7.6555
PM7_Back_Donation_Energy_ev	-0.754125
PM7_Electrophilicity_ev	9.714351110558594
OPENEYE_Name	~{N}-cyclohexyl-~{N}-ethyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CC
Canonical_SMILES	CCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1
InChI	1/C22H30N4O3/c1-2-26(17-7-4-3-5-8-17)21(28)9-6-12-29-18-10-11-19-16(13-18)14-25-15-20(27)24-22(25)23-19/h10-11,13,17H,2-9,12,14-15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O3/h23-24H/q+1
InChI_3D	1S/C22H31N4O3/c1-2-26(17-7-4-3-5-8-17)21(28)9-6-12-29-18-10-11-19-16(13-18)14-25-15-20(27)24-22(25)23-19/h10-11,13,17,23H,2-9,12,14-15H2,1H3,(H,24,27)
AuxInfo	1/1/N:18,21,12,13,14,20,15,16,19,2,1,22,3,10,11,4,17,6,5,7,9,8,23,24,25,26,27,28,29/E:(4,5)(7,8)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s18;s20;s5d8;s7s8;s8s10s11;s9s17s21;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.1155,-4.2659,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-2.8048,-2.3774,0;-6.052,-2.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-5.1875,-2.0093,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.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;-1.6825,-4.516,0;-2.2856,-4.7361,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-2.6333,-1.9078,0;-5.8008,-2.9441,0;-6.3033,-2.0795,0;-6.4843,-2.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-5.4387,-1.577,0;-4.9362,-2.4416,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL106922_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106922_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106922_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106922_p7.sdf