CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107501_p0_t0 (8008)

Formula C₂₅H₂₉N₅O₄S

MW 495.6

InChIKey NDFSTWDDKOMPEE-NEQLIHFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.7323

PSA 120.03

MR 143.325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.6595

PM7_Total_Energy_ev -5748.45131

PM7_Electronic_Energy_ev -47955.13011

PM7_Dipole_Debye 9.44473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.608

PM7_COSMO_Area_square_ang 507.11

PM7_COSMO_Volue_cubic_ang 564.08

PM7_Electron_Affinity_ev 1.608

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.814519199731002

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

SMILES c1ccc(cc1)CCN2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CCN(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)/f/h26,31H

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)

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8482,-13.5275,0;-1.7164,-13.0313,0;.0186,-13.0288,0;-1.7179,-12.0261,0;.0171,-12.0236,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-.8511,-11.5171,0;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;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8525,-10.5171,0;-.8625,-3.5069,0;-.8539,-9.5171,0;-.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;-.8475,-14.0275,0;-2.1487,-13.2825,0;.4516,-13.2788,0;-2.152,-11.7779,0;.4505,-11.7743,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-1.3525,-10.5178,0;-.3525,-10.5164,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3539,-9.5178,0;-.3539,-9.5164,0;-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;

Duplicates CHEMBL107501_p0_t0;CHEMBL1203035_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t0.sdf

Formula	C₂₅H₂₉N₅O₄S
MW	495.6
InChIKey	NDFSTWDDKOMPEE-NEQLIHFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.7323
PSA	120.03
MR	143.325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.6595
PM7_Total_Energy_ev	-5748.45131
PM7_Electronic_Energy_ev	-47955.13011
PM7_Dipole_Debye	9.44473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.608
PM7_COSMO_Area_square_ang	507.11
PM7_COSMO_Volue_cubic_ang	564.08
PM7_Electron_Affinity_ev	1.608
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.814519199731002
OPENEYE_Name	7-[3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)CCN2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CCN(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)/f/h26,31H
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)
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8482,-13.5275,0;-1.7164,-13.0313,0;.0186,-13.0288,0;-1.7179,-12.0261,0;.0171,-12.0236,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-.8511,-11.5171,0;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;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8525,-10.5171,0;-.8625,-3.5069,0;-.8539,-9.5171,0;-.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;-.8475,-14.0275,0;-2.1487,-13.2825,0;.4516,-13.2788,0;-2.152,-11.7779,0;.4505,-11.7743,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-1.3525,-10.5178,0;-.3525,-10.5164,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3539,-9.5178,0;-.3539,-9.5164,0;-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;
Duplicates	CHEMBL107501_p0_t0;CHEMBL1203035_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107501_p0_t0.sdf