CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107501_p7_t0 (8010)

Formula C₂₅H₃₀N₅O₄S

MW 496.6

InChIKey NDFSTWDDKOMPEE-ZWGMOZHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.9465

PSA 121.23

MR 144.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.3762

PM7_Total_Energy_ev -5755.48197

PM7_Electronic_Energy_ev -48263.31869

PM7_Dipole_Debye 34.01798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev -4.094

PM7_COSMO_Area_square_ang 510.02

PM7_COSMO_Volue_cubic_ang 571.26

PM7_Electron_Affinity_ev 4.094

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 6.246

PM7_Global_Hardness_ev 3.123

PM7_Global_Softness_ev 0.3202049311559398

PM7_Chemical_Potential_ev -7.217

PM7_Electronigativity_ev 7.217

PM7_Back_Donation_Energy_ev -0.78075

PM7_Electrophilicity_ev 8.338951168747998

OPENEYE_Name 7-[3-[4-(2-phenylethyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1ccc(cc1)CC[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)CCc1ccccc1

InChI 1/C25H29N5O4S/c31-25-27-23-18-20-17-21(7-8-22(20)26-24(23)28-25)34-15-4-16-35(32,33)30-13-11-29(12-14-30)10-9-19-5-2-1-3-6-19/h1-3,5-8,17-18H,4,9-16H2,(H2,26,27,28,31)/p+1/fC25H30N5O4S/h26,29,31H/q+1

InChI_3D 1S/C25H29N5O4S/c31-25-27-23-18-20-17-21(7-8-22(20)26-24(23)28-25)34-15-4-16-35(32,33)30-13-11-29(12-14-30)10-9-19-5-2-1-3-6-19/h1-3,5-8,17-18H,4,9-16H2,(H2,26,27,28,31)/p+1

AuxInfo 1/1/N:1,2,3,22,4,5,7,6,21,23,17,18,19,20,24,25,8,13,10,9,12,11,14,15,16,28,26,27,29,30,33,31,32,34,35/E:(2,3)(5,6)(11,12)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;d13;s14;;;;s17;s18;s10;;s21;s22;s22;s14d16;d15s16;s11s15;s17s18s23;s19s20;;;s16;s12s24;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s33;s29;/rC:2.8621,-12.9174,0;1.8784,-13.0972,0;3.2037,-11.9776,0;1.2297,-12.3294,0;2.555,-11.2097,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.5647,-11.3817,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;.9193,-10.6178,0;-.8625,-3.5069,0;.274,-9.8539,0;-.8639,-2.5069,0;-.8611,-4.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;3.1848,-13.2994,0;1.7096,-13.5679,0;3.696,-11.8898,0;.7378,-12.4193,0;2.7258,-10.7398,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;.5374,-10.9405,0;1.3013,-10.2951,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-.1079,-10.1766,0;.6559,-9.5313,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;

Duplicates CHEMBL107501_p7_t0;CHEMBL1203035_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p7_t0.sdf

Formula	C₂₅H₃₀N₅O₄S
MW	496.6
InChIKey	NDFSTWDDKOMPEE-ZWGMOZHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.9465
PSA	121.23
MR	144.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.3762
PM7_Total_Energy_ev	-5755.48197
PM7_Electronic_Energy_ev	-48263.31869
PM7_Dipole_Debye	34.01798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	-4.094
PM7_COSMO_Area_square_ang	510.02
PM7_COSMO_Volue_cubic_ang	571.26
PM7_Electron_Affinity_ev	4.094
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	6.246
PM7_Global_Hardness_ev	3.123
PM7_Global_Softness_ev	0.3202049311559398
PM7_Chemical_Potential_ev	-7.217
PM7_Electronigativity_ev	7.217
PM7_Back_Donation_Energy_ev	-0.78075
PM7_Electrophilicity_ev	8.338951168747998
OPENEYE_Name	7-[3-[4-(2-phenylethyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)CC[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)CCc1ccccc1
InChI	1/C25H29N5O4S/c31-25-27-23-18-20-17-21(7-8-22(20)26-24(23)28-25)34-15-4-16-35(32,33)30-13-11-29(12-14-30)10-9-19-5-2-1-3-6-19/h1-3,5-8,17-18H,4,9-16H2,(H2,26,27,28,31)/p+1/fC25H30N5O4S/h26,29,31H/q+1
InChI_3D	1S/C25H29N5O4S/c31-25-27-23-18-20-17-21(7-8-22(20)26-24(23)28-25)34-15-4-16-35(32,33)30-13-11-29(12-14-30)10-9-19-5-2-1-3-6-19/h1-3,5-8,17-18H,4,9-16H2,(H2,26,27,28,31)/p+1
AuxInfo	1/1/N:1,2,3,22,4,5,7,6,21,23,17,18,19,20,24,25,8,13,10,9,12,11,14,15,16,28,26,27,29,30,33,31,32,34,35/E:(2,3)(5,6)(11,12)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;d13;s14;;;;s17;s18;s10;;s21;s22;s22;s14d16;d15s16;s11s15;s17s18s23;s19s20;;;s16;s12s24;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s33;s29;/rC:2.8621,-12.9174,0;1.8784,-13.0972,0;3.2037,-11.9776,0;1.2297,-12.3294,0;2.555,-11.2097,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.5647,-11.3817,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;.9193,-10.6178,0;-.8625,-3.5069,0;.274,-9.8539,0;-.8639,-2.5069,0;-.8611,-4.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;3.1848,-13.2994,0;1.7096,-13.5679,0;3.696,-11.8898,0;.7378,-12.4193,0;2.7258,-10.7398,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;.5374,-10.9405,0;1.3013,-10.2951,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-.1079,-10.1766,0;.6559,-9.5313,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;
Duplicates	CHEMBL107501_p7_t0;CHEMBL1203035_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p7_t0.sdf