CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110397_p0 (11241)

Formula C₂₁H₂₈N₄O₄S

MW 432.54

InChIKey KZOMCLCXEPSTPO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.7476

PSA 107.53

MR 125.203

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.84797

PM7_Total_Energy_ev -5060.45121

PM7_Electronic_Energy_ev -41340.29149

PM7_Dipole_Debye 8.01734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 440.3

PM7_COSMO_Volue_cubic_ang 498.59

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.0432459178624445

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

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)S(=O)(=O)CCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)S(=O)(=O)CCCC(=O)N(C1CCCCC1)C

InChI 1/C21H28N4O4S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-30(28,29)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)/f/h23H

InChI_3D 1S/C21H28N4O4S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-30(28,29)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)

AuxInfo 1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,10,11,4,17,6,5,7,9,8,22,23,25,24,26,27,28,29,30/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:30.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;;;s6s21d28d29;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;/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;-4.3373,3.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8364,5.005,0;-7.1921,4.2402,0;-7.5017,5.9474,0;-6.2031,4.4196,0;-6.5126,6.1268,0;-5.8583,5.3638,0;-3.4757,4.9957,0;-3.4699,2.9957,0;-2.6024,2.4982,0;-1.7349,2.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3402,4.4932,0;6.0234,.5007,0;-5.2019,2.9907,0;-1.365,.6357,0;-.37,2.3707,0;-.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;-8.2709,5.2525,0;-8.1563,4.6208,0;-7.6244,3.989,0;-7.0193,3.7711,0;-7.5046,6.4474,0;-7.9947,6.0309,0;-6.2016,3.9196,0;-5.7106,4.3332,0;-6.0819,6.3806,0;-6.6869,6.5954,0;-5.5395,5.749,0;-3.7269,5.4279,0;-3.2244,4.5634,0;-3.0434,5.2469,0;-3.2211,3.4294,0;-3.7186,2.5619,0;-2.3537,2.9319,0;-2.8512,2.0644,0;-1.4862,2.4344,0;-1.9837,1.567,0;4.585,-.7898,0;

Duplicates CHEMBL110397_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p0.sdf

Formula	C₂₁H₂₈N₄O₄S
MW	432.54
InChIKey	KZOMCLCXEPSTPO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.7476
PSA	107.53
MR	125.203
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.84797
PM7_Total_Energy_ev	-5060.45121
PM7_Electronic_Energy_ev	-41340.29149
PM7_Dipole_Debye	8.01734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	440.3
PM7_COSMO_Volue_cubic_ang	498.59
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.0432459178624445
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)sulfonyl]butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)S(=O)(=O)CCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)S(=O)(=O)CCCC(=O)N(C1CCCCC1)C
InChI	1/C21H28N4O4S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-30(28,29)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)/f/h23H
InChI_3D	1S/C21H28N4O4S/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-30(28,29)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)
AuxInfo	1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,10,11,4,17,6,5,7,9,8,22,23,25,24,26,27,28,29,30/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:30.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;;;s6s21d28d29;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;/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;-4.3373,3.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8364,5.005,0;-7.1921,4.2402,0;-7.5017,5.9474,0;-6.2031,4.4196,0;-6.5126,6.1268,0;-5.8583,5.3638,0;-3.4757,4.9957,0;-3.4699,2.9957,0;-2.6024,2.4982,0;-1.7349,2.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3402,4.4932,0;6.0234,.5007,0;-5.2019,2.9907,0;-1.365,.6357,0;-.37,2.3707,0;-.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;-8.2709,5.2525,0;-8.1563,4.6208,0;-7.6244,3.989,0;-7.0193,3.7711,0;-7.5046,6.4474,0;-7.9947,6.0309,0;-6.2016,3.9196,0;-5.7106,4.3332,0;-6.0819,6.3806,0;-6.6869,6.5954,0;-5.5395,5.749,0;-3.7269,5.4279,0;-3.2244,4.5634,0;-3.0434,5.2469,0;-3.2211,3.4294,0;-3.7186,2.5619,0;-2.3537,2.9319,0;-2.8512,2.0644,0;-1.4862,2.4344,0;-1.9837,1.567,0;4.585,-.7898,0;
Duplicates	CHEMBL110397_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p0.sdf