CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111700_p0_t1 (12773)

Formula C₂₄H₃₄N₅O₄S

MW 488.62

InChIKey FPLICEBMVDOYMA-UPBFTHBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.8718

PSA 120.97

MR 142.524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.87334

PM7_Total_Energy_ev -5689.20201

PM7_Electronic_Energy_ev -50465.52552

PM7_Dipole_Debye 24.79641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 498.94

PM7_COSMO_Volue_cubic_ang 570.45

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 6.477

PM7_Global_Hardness_ev 3.2385

PM7_Global_Softness_ev 0.3087849312953528

PM7_Chemical_Potential_ev -7.1425

PM7_Electronigativity_ev 7.1425

PM7_Back_Donation_Energy_ev -0.809625

PM7_Electrophilicity_ev 7.8763789177088155

OPENEYE_Name 7-[3-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)N4CC[NH+](CC4)CC5CCCCC5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)CC1CCCCC1

InChI 1/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1/fC24H34N5O4S/h26-28H/q+1

InChI_3D 1S/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1

AuxInfo 1/1/N:11,12,13,22,14,15,2,1,18,19,16,17,23,24,4,3,21,20,5,8,6,7,9,10,25,26,27,29,28,30,31,32,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s11;s11;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;d6s9;s7s10;s9s10;s16s17;s18s19s21;d10;;;s8s23;s24s28d31d32;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-9.8477,-6.3243,0;-9.8535,-5.3243,0;-8.9817,-6.8243,0;-8.9844,-4.8192,0;-8.1126,-6.3192,0;-5.1847,-2.0093,0;-6.0564,-.5094,0;-6.0537,-2.5144,0;-6.9254,-1.0145,0;-8.1095,-5.3141,0;-7.5189,-3.6668,0;-2.5966,.4982,0;-1.732,1.0007,0;-3.4612,-.0043,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1903,-1.0093,0;-6.9283,-2.0195,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-4.3258,-.5068,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-10.0178,-6.7944,0;-10.3404,-6.2393,0;-10.3454,-5.4134,0;-10.0263,-4.8551,0;-8.6596,-7.2067,0;-9.3027,-7.2076,0;-9.3076,-4.4377,0;-8.6656,-4.434,0;-7.6201,-6.233,0;-7.9412,-6.7889,0;-4.6927,-1.9201,0;-5.0119,-2.4785,0;-6.3786,-.127,0;-5.7354,-.1261,0;-5.7304,-2.8958,0;-6.3725,-2.8995,0;-7.4179,-1.1009,0;-7.0969,-.5448,0;-7.617,-5.4005,0;-7.9896,-3.498,0;-7.0483,-3.8355,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;-7.4208,-1.9331,0;

Duplicates CHEMBL111700_p0_t1;CHEMBL111700_p7_t1;CHEMBL1203069_m2_p0_t1;CHEMBL1203069_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t1.sdf

Formula	C₂₄H₃₄N₅O₄S
MW	488.62
InChIKey	FPLICEBMVDOYMA-UPBFTHBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.8718
PSA	120.97
MR	142.524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.87334
PM7_Total_Energy_ev	-5689.20201
PM7_Electronic_Energy_ev	-50465.52552
PM7_Dipole_Debye	24.79641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	498.94
PM7_COSMO_Volue_cubic_ang	570.45
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	6.477
PM7_Global_Hardness_ev	3.2385
PM7_Global_Softness_ev	0.3087849312953528
PM7_Chemical_Potential_ev	-7.1425
PM7_Electronigativity_ev	7.1425
PM7_Back_Donation_Energy_ev	-0.809625
PM7_Electrophilicity_ev	7.8763789177088155
OPENEYE_Name	7-[3-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)N4CC[NH+](CC4)CC5CCCCC5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)CC1CCCCC1
InChI	1/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1/fC24H34N5O4S/h26-28H/q+1
InChI_3D	1S/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1
AuxInfo	1/1/N:11,12,13,22,14,15,2,1,18,19,16,17,23,24,4,3,21,20,5,8,6,7,9,10,25,26,27,29,28,30,31,32,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s11;s11;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;d6s9;s7s10;s9s10;s16s17;s18s19s21;d10;;;s8s23;s24s28d31d32;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-9.8477,-6.3243,0;-9.8535,-5.3243,0;-8.9817,-6.8243,0;-8.9844,-4.8192,0;-8.1126,-6.3192,0;-5.1847,-2.0093,0;-6.0564,-.5094,0;-6.0537,-2.5144,0;-6.9254,-1.0145,0;-8.1095,-5.3141,0;-7.5189,-3.6668,0;-2.5966,.4982,0;-1.732,1.0007,0;-3.4612,-.0043,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1903,-1.0093,0;-6.9283,-2.0195,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-4.3258,-.5068,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-10.0178,-6.7944,0;-10.3404,-6.2393,0;-10.3454,-5.4134,0;-10.0263,-4.8551,0;-8.6596,-7.2067,0;-9.3027,-7.2076,0;-9.3076,-4.4377,0;-8.6656,-4.434,0;-7.6201,-6.233,0;-7.9412,-6.7889,0;-4.6927,-1.9201,0;-5.0119,-2.4785,0;-6.3786,-.127,0;-5.7354,-.1261,0;-5.7304,-2.8958,0;-6.3725,-2.8995,0;-7.4179,-1.1009,0;-7.0969,-.5448,0;-7.617,-5.4005,0;-7.9896,-3.498,0;-7.0483,-3.8355,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;-7.4208,-1.9331,0;
Duplicates	CHEMBL111700_p0_t1;CHEMBL111700_p7_t1;CHEMBL1203069_m2_p0_t1;CHEMBL1203069_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t1.sdf