CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110397_p7 (11242)

Formula C₂₁H₂₉N₄O₄S

MW 433.54

InChIKey KZOMCLCXEPSTPO-ICJQJKBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.9618

PSA 119.02

MR 126.165

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.23165

PM7_Total_Energy_ev -5067.47888

PM7_Electronic_Energy_ev -41667.1198

PM7_Dipole_Debye 28.28095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.629

PM7_LUMO_Energy_ev -5.085

PM7_COSMO_Area_square_ang 443.87

PM7_COSMO_Volue_cubic_ang 502.13

PM7_Electron_Affinity_ev 5.085

PM7_Ionization_Energy_ev 10.629

PM7_Energy_Gap_ev 5.544

PM7_Global_Hardness_ev 2.772

PM7_Global_Softness_ev 0.36075036075036077

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -0.693

PM7_Electrophilicity_ev 11.135001623376624

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

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

Canonical_SMILES O=C1NC2=[NH]c3c(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)/p+1/fC21H29N4O4S/h22-23H/q+1

InChI_3D 1S/C21H29N4O4S/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/h9-10,12,16,22H,2-8,11,13-14H2,1H3,(H,23,26)

AuxInfo 1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,10,11,4,17,6,5,7,9,8,22,23,25,24,26,27,28,29,30/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:30.6/rA:59nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.3373,3.4932,0;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;2.6029,-.9989,0;

Duplicates CHEMBL110397_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p7.sdf

Formula	C₂₁H₂₉N₄O₄S
MW	433.54
InChIKey	KZOMCLCXEPSTPO-ICJQJKBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.9618
PSA	119.02
MR	126.165
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.23165
PM7_Total_Energy_ev	-5067.47888
PM7_Electronic_Energy_ev	-41667.1198
PM7_Dipole_Debye	28.28095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.629
PM7_LUMO_Energy_ev	-5.085
PM7_COSMO_Area_square_ang	443.87
PM7_COSMO_Volue_cubic_ang	502.13
PM7_Electron_Affinity_ev	5.085
PM7_Ionization_Energy_ev	10.629
PM7_Energy_Gap_ev	5.544
PM7_Global_Hardness_ev	2.772
PM7_Global_Softness_ev	0.36075036075036077
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-0.693
PM7_Electrophilicity_ev	11.135001623376624
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)sulfonyl]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)S(=O)(=O)CCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=[NH]c3c(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)/p+1/fC21H29N4O4S/h22-23H/q+1
InChI_3D	1S/C21H29N4O4S/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/h9-10,12,16,22H,2-8,11,13-14H2,1H3,(H,23,26)
AuxInfo	1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,10,11,4,17,6,5,7,9,8,22,23,25,24,26,27,28,29,30/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:30.6/rA:59nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.3373,3.4932,0;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;2.6029,-.9989,0;
Duplicates	CHEMBL110397_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110397_p7.sdf