CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108603_s0_p7 (9218)

Formula C₂₃H₃₃N₄O₄

MW 429.54

InChIKey HCBHJNHOGXHCLR-ZEBKSTOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

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 2.76

logP 2.2355

PSA 105.96

MR 130.339

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.76256

PM7_Total_Energy_ev -5190.85191

PM7_Electronic_Energy_ev -43828.55849

PM7_Dipole_Debye 19.88669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev -4.364

PM7_COSMO_Area_square_ang 459.07

PM7_COSMO_Volue_cubic_ang 521.7

PM7_Electron_Affinity_ev 4.364

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 6.25

PM7_Global_Hardness_ev 3.125

PM7_Global_Softness_ev 0.32

PM7_Chemical_Potential_ev -7.489

PM7_Electronigativity_ev 7.489

PM7_Back_Donation_Energy_ev -0.78125

PM7_Electrophilicity_ev 8.97361936

OPENEYE_Name ~{N}-cyclohexyl-4-[[(3~{S})-3-[(1~{S})-1-hydroxyethyl]-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)C(C)O)OCCCC(=O)N(C4CCCCC4)C

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

InChI 1/C23H32N4O4/c1-15(28)21-22(30)25-23-24-19-11-10-18(13-16(19)14-27(21)23)31-12-6-9-20(29)26(2)17-7-4-3-5-8-17/h10-11,13,15,17,21,28H,3-9,12,14H2,1-2H3,(H,24,25,30)/p+1/fC23H33N4O4/h24-25H/q+1

InChI_3D 1S/C23H33N4O4/c1-15(28)21-22(30)25-23-24-19-11-10-18(13-16(19)14-27(21)23)31-12-6-9-20(29)26(2)17-7-4-3-5-8-17/h10-11,13,15,17,21,24,28H,3-9,12,14H2,1-2H3,(H,25,30)/t15-,21-/m0/s1

AuxInfo 1/1/N:18,19,11,12,13,21,14,15,20,2,1,22,3,10,23,4,17,6,5,9,16,7,8,24,25,27,26,30,29,28,31/E:(4,5)(7,8)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;;s9;s20;s21;s16s18;s5d8;s7s8;s8s10s16;s9s17s19;d7;d9;s23;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s30;s24;/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;3.3137,3.8291,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;3.7201,2.9155,0;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;4.6338,3.3219,0;-.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;4.8644,1.5664,0;-4.7053,1.6572,0;2.8568,3.6259,0;3.7705,4.0324,0;3.1105,4.286,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-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;3.2632,2.7123,0;4.585,-.7898,0;5.0382,3.0278,0;2.6029,-.9989,0;

Duplicates CHEMBL108603_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108603_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108603_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108603_s0_p7.sdf

Formula	C₂₃H₃₃N₄O₄
MW	429.54
InChIKey	HCBHJNHOGXHCLR-ZEBKSTOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
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	2.76
logP	2.2355
PSA	105.96
MR	130.339
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.76256
PM7_Total_Energy_ev	-5190.85191
PM7_Electronic_Energy_ev	-43828.55849
PM7_Dipole_Debye	19.88669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	-4.364
PM7_COSMO_Area_square_ang	459.07
PM7_COSMO_Volue_cubic_ang	521.7
PM7_Electron_Affinity_ev	4.364
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	6.25
PM7_Global_Hardness_ev	3.125
PM7_Global_Softness_ev	0.32
PM7_Chemical_Potential_ev	-7.489
PM7_Electronigativity_ev	7.489
PM7_Back_Donation_Energy_ev	-0.78125
PM7_Electrophilicity_ev	8.97361936
OPENEYE_Name	~{N}-cyclohexyl-4-[[(3~{S})-3-[(1~{S})-1-hydroxyethyl]-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)C(C)O)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	C[C@@H]([C@H]1C(=O)NC2=[NH]c3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3)O
InChI	1/C23H32N4O4/c1-15(28)21-22(30)25-23-24-19-11-10-18(13-16(19)14-27(21)23)31-12-6-9-20(29)26(2)17-7-4-3-5-8-17/h10-11,13,15,17,21,28H,3-9,12,14H2,1-2H3,(H,24,25,30)/p+1/fC23H33N4O4/h24-25H/q+1
InChI_3D	1S/C23H33N4O4/c1-15(28)21-22(30)25-23-24-19-11-10-18(13-16(19)14-27(21)23)31-12-6-9-20(29)26(2)17-7-4-3-5-8-17/h10-11,13,15,17,21,24,28H,3-9,12,14H2,1-2H3,(H,25,30)/t15-,21-/m0/s1
AuxInfo	1/1/N:18,19,11,12,13,21,14,15,20,2,1,22,3,10,23,4,17,6,5,9,16,7,8,24,25,27,26,30,29,28,31/E:(4,5)(7,8)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;;s9;s20;s21;s16s18;s5d8;s7s8;s8s10s16;s9s17s19;d7;d9;s23;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s30;s24;/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;3.3137,3.8291,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;3.7201,2.9155,0;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;4.6338,3.3219,0;-.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;4.8644,1.5664,0;-4.7053,1.6572,0;2.8568,3.6259,0;3.7705,4.0324,0;3.1105,4.286,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-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;3.2632,2.7123,0;4.585,-.7898,0;5.0382,3.0278,0;2.6029,-.9989,0;
Duplicates	CHEMBL108603_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108603_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108603_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108603_s0_p7.sdf