CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106498_p7 (6858)

Formula C₂₂H₃₁N₄O₄

MW 415.51

InChIKey JQNRKOGJYNZONP-NJEDNPSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.847

PSA 105.96

MR 125.532

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.54978

PM7_Total_Energy_ev -5040.69871

PM7_Electronic_Energy_ev -41518.14356

PM7_Dipole_Debye 20.8684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev -4.428

PM7_COSMO_Area_square_ang 443.32

PM7_COSMO_Volue_cubic_ang 499.25

PM7_Electron_Affinity_ev 4.428

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 6.192

PM7_Global_Hardness_ev 3.096

PM7_Global_Softness_ev 0.32299741602067183

PM7_Chemical_Potential_ev -7.524

PM7_Electronigativity_ev 7.524

PM7_Back_Donation_Energy_ev -0.774

PM7_Electrophilicity_ev 9.14253488372093

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)CO)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES OC[C@H]1C(=O)NC2=[NH]c3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3

InChI 1/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/p+1/fC22H31N4O4/h23-24H/q+1

InChI_3D 1S/C22H31N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,23,27H,2-8,11,13-14H2,1H3,(H,24,29)/t19-/m0/s1

AuxInfo 1/1/N:18,11,12,13,21,14,15,19,2,1,22,3,10,20,4,17,6,5,16,9,7,8,23,24,26,25,29,28,27,30/E:(3,4)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;s9;s16;s19;s21;s5d8;s7s8;s8s10s16;s9s17s18;d7;d9;s20;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s29;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;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;5.9471,2.191,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;6.8133,2.6907,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.2281,1.7733,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;5.6973,2.6241,0;6.197,1.7579,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;6.8135,3.1907,0;2.6029,-.9989,0;

Duplicates CHEMBL106498_p7;CHEMBL107937_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p7.sdf

Formula	C₂₂H₃₁N₄O₄
MW	415.51
InChIKey	JQNRKOGJYNZONP-NJEDNPSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.847
PSA	105.96
MR	125.532
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.54978
PM7_Total_Energy_ev	-5040.69871
PM7_Electronic_Energy_ev	-41518.14356
PM7_Dipole_Debye	20.8684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	-4.428
PM7_COSMO_Area_square_ang	443.32
PM7_COSMO_Volue_cubic_ang	499.25
PM7_Electron_Affinity_ev	4.428
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	6.192
PM7_Global_Hardness_ev	3.096
PM7_Global_Softness_ev	0.32299741602067183
PM7_Chemical_Potential_ev	-7.524
PM7_Electronigativity_ev	7.524
PM7_Back_Donation_Energy_ev	-0.774
PM7_Electrophilicity_ev	9.14253488372093
OPENEYE_Name	~{N}-cyclohexyl-4-[[(3~{S})-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl]oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)CO)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	OC[C@H]1C(=O)NC2=[NH]c3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3
InChI	1/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/p+1/fC22H31N4O4/h23-24H/q+1
InChI_3D	1S/C22H31N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,23,27H,2-8,11,13-14H2,1H3,(H,24,29)/t19-/m0/s1
AuxInfo	1/1/N:18,11,12,13,21,14,15,19,2,1,22,3,10,20,4,17,6,5,16,9,7,8,23,24,26,25,29,28,27,30/E:(3,4)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;s9;s16;s19;s21;s5d8;s7s8;s8s10s16;s9s17s18;d7;d9;s20;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s29;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;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;5.9471,2.191,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;6.8133,2.6907,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.2281,1.7733,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;5.6973,2.6241,0;6.197,1.7579,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;6.8135,3.1907,0;2.6029,-.9989,0;
Duplicates	CHEMBL106498_p7;CHEMBL107937_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p7.sdf