CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107501_p0_t1 (8009)

Formula C₂₅H₃₀N₅O₄S

MW 496.6

InChIKey NDFSTWDDKOMPEE-QLBYKUNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

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 2.31

logP 3.5342

PSA 120.97

MR 145.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.36293

PM7_Total_Energy_ev -5757.04563

PM7_Electronic_Energy_ev -48300.98926

PM7_Dipole_Debye 31.07096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 509.8

PM7_COSMO_Volue_cubic_ang 575.49

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 6.094

PM7_Global_Hardness_ev 3.047

PM7_Global_Softness_ev 0.32819166393173616

PM7_Chemical_Potential_ev -7.107

PM7_Electronigativity_ev 7.107

PM7_Back_Donation_Energy_ev -0.76175

PM7_Electrophilicity_ev 8.288390055792583

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

SMILES c1ccc(cc1)CC[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)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/h27-29H/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:1,2,3,22,4,5,7,6,21,23,19,20,17,18,24,25,9,8,11,10,14,12,13,15,16,26,27,28,30,29,31,32,33,34,35/E:(2,3)(5,6)(11,12)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;s17;s18;s11;;s21;s22;s22;d12s15;s13s16;s15s16;s17s18;s19s20s23;d16;;;s14s24;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s30;/rC:-8.8724,-7.4419,0;-9.5211,-6.6808,0;-7.8879,-7.2663,0;-9.1818,-5.7346,0;-7.5486,-6.3201,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-8.1939,-5.5494,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-5.1847,-2.0093,0;-6.0564,-.5094,0;-6.0537,-2.5144,0;-6.9254,-1.0145,0;-7.8564,-4.6081,0;-2.5966,.4982,0;-7.5189,-3.6668,0;-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;-9.0411,-7.9126,0;-10.0129,-6.7707,0;-7.5652,-7.6483,0;-9.5062,-5.3541,0;-7.0564,-6.2324,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-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;-8.3271,-4.4394,0;-7.3857,-4.7769,0;-2.3454,.0659,0;-2.8479,.9305,0;-7.9896,-3.498,0;-7.0483,-3.8355,0;-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 CHEMBL107501_p0_t1;CHEMBL107501_p7_t1;CHEMBL1203035_m2_p0_t1;CHEMBL1203035_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t1.sdf

Formula	C₂₅H₃₀N₅O₄S
MW	496.6
InChIKey	NDFSTWDDKOMPEE-QLBYKUNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
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	2.31
logP	3.5342
PSA	120.97
MR	145.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.36293
PM7_Total_Energy_ev	-5757.04563
PM7_Electronic_Energy_ev	-48300.98926
PM7_Dipole_Debye	31.07096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	509.8
PM7_COSMO_Volue_cubic_ang	575.49
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	6.094
PM7_Global_Hardness_ev	3.047
PM7_Global_Softness_ev	0.32819166393173616
PM7_Chemical_Potential_ev	-7.107
PM7_Electronigativity_ev	7.107
PM7_Back_Donation_Energy_ev	-0.76175
PM7_Electrophilicity_ev	8.288390055792583
OPENEYE_Name	7-[3-[4-(2-phenylethyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1ccc(cc1)CC[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)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/h27-29H/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:1,2,3,22,4,5,7,6,21,23,19,20,17,18,24,25,9,8,11,10,14,12,13,15,16,26,27,28,30,29,31,32,33,34,35/E:(2,3)(5,6)(11,12)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;s17;s18;s11;;s21;s22;s22;d12s15;s13s16;s15s16;s17s18;s19s20s23;d16;;;s14s24;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s30;/rC:-8.8724,-7.4419,0;-9.5211,-6.6808,0;-7.8879,-7.2663,0;-9.1818,-5.7346,0;-7.5486,-6.3201,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-8.1939,-5.5494,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-5.1847,-2.0093,0;-6.0564,-.5094,0;-6.0537,-2.5144,0;-6.9254,-1.0145,0;-7.8564,-4.6081,0;-2.5966,.4982,0;-7.5189,-3.6668,0;-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;-9.0411,-7.9126,0;-10.0129,-6.7707,0;-7.5652,-7.6483,0;-9.5062,-5.3541,0;-7.0564,-6.2324,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-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;-8.3271,-4.4394,0;-7.3857,-4.7769,0;-2.3454,.0659,0;-2.8479,.9305,0;-7.9896,-3.498,0;-7.0483,-3.8355,0;-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	CHEMBL107501_p0_t1;CHEMBL107501_p7_t1;CHEMBL1203035_m2_p0_t1;CHEMBL1203035_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t1.sdf