CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110218_p7 (11038)

Formula C₂₁H₂₉N₄O₂S

MW 401.55

InChIKey LDYPAGWXQCQHBB-OQJDZUOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.1994

PSA 101.8

MR 124.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.80224

PM7_Total_Energy_ev -4477.2635

PM7_Electronic_Energy_ev -35978.25099

PM7_Dipole_Debye 25.11345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev -4.807

PM7_COSMO_Area_square_ang 431.38

PM7_COSMO_Volue_cubic_ang 482.63

PM7_Electron_Affinity_ev 4.807

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 5.768

PM7_Global_Hardness_ev 2.884

PM7_Global_Softness_ev 0.34674063800277394

PM7_Chemical_Potential_ev -7.691

PM7_Electronigativity_ev 7.691

PM7_Back_Donation_Energy_ev -0.721

PM7_Electrophilicity_ev 10.25511113037448

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)SCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)SCCCC(=O)N(C1CCCCC1)C

InChI 1/C21H28N4O2S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)/p+1/fC21H29N4O2S/h22-23H/q+1

InChI_3D 1S/C21H29N4O2S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16,22H,2-8,11,13-14H2,1H3,(H,23,26)

AuxInfo 1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,10,11,4,17,6,5,7,9,8,22,23,25,24,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s21;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;s23;s22;/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;-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;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-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;-.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;-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;-4.7053,1.6572,0;-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;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL110218_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110218_p7.sdf

Formula	C₂₁H₂₉N₄O₂S
MW	401.55
InChIKey	LDYPAGWXQCQHBB-OQJDZUOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.1994
PSA	101.8
MR	124.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.80224
PM7_Total_Energy_ev	-4477.2635
PM7_Electronic_Energy_ev	-35978.25099
PM7_Dipole_Debye	25.11345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	-4.807
PM7_COSMO_Area_square_ang	431.38
PM7_COSMO_Volue_cubic_ang	482.63
PM7_Electron_Affinity_ev	4.807
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	5.768
PM7_Global_Hardness_ev	2.884
PM7_Global_Softness_ev	0.34674063800277394
PM7_Chemical_Potential_ev	-7.691
PM7_Electronigativity_ev	7.691
PM7_Back_Donation_Energy_ev	-0.721
PM7_Electrophilicity_ev	10.25511113037448
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)sulfanyl]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)SCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)SCCCC(=O)N(C1CCCCC1)C
InChI	1/C21H28N4O2S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)/p+1/fC21H29N4O2S/h22-23H/q+1
InChI_3D	1S/C21H29N4O2S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16,22H,2-8,11,13-14H2,1H3,(H,23,26)
AuxInfo	1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,10,11,4,17,6,5,7,9,8,22,23,25,24,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s21;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;s23;s22;/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;-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;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-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;-.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;-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;-4.7053,1.6572,0;-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;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL110218_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110218_p7.sdf