CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110157_p0_t0 (10959)

Formula C₂₀H₂₄N₈O₂

MW 408.46

InChIKey SRRGSFNTQRGCGR-DDZRFQOENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.4582

PSA 126.66

MR 115.285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.0383

PM7_Total_Energy_ev -4857.37732

PM7_Electronic_Energy_ev -40423.65172

PM7_Dipole_Debye 6.3045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 415.43

PM7_COSMO_Volue_cubic_ang 477.28

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -5.4055

PM7_Electronigativity_ev 5.4055

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 3.9320993473287578

OPENEYE_Name 7-[4-[1-(4-piperidyl)tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCNCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCc1nnnn1C1CCNCC1

InChI 1/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/f/h22,29H

InChI_3D 1S/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)

AuxInfo 1/1/N:18,19,17,2,1,12,13,14,15,20,3,8,4,16,6,5,9,7,10,11,28,27,24,25,21,22,23,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;s7;s17;s18;s19;d7;s21;d22;s9d11;d10s11;s7s16s23;s5s10;s14s15;s11;s6s20;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s28;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;-.8596,-5.5069,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;3.9477,-7.4787,0;6.2735,-.0721,0;

Duplicates CHEMBL110157_p0_t0;CHEMBL1203045_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t0.sdf

Formula	C₂₀H₂₄N₈O₂
MW	408.46
InChIKey	SRRGSFNTQRGCGR-DDZRFQOENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.4582
PSA	126.66
MR	115.285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.0383
PM7_Total_Energy_ev	-4857.37732
PM7_Electronic_Energy_ev	-40423.65172
PM7_Dipole_Debye	6.3045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	415.43
PM7_COSMO_Volue_cubic_ang	477.28
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-5.4055
PM7_Electronigativity_ev	5.4055
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	3.9320993473287578
OPENEYE_Name	7-[4-[1-(4-piperidyl)tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCNCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCc1nnnn1C1CCNCC1
InChI	1/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/f/h22,29H
InChI_3D	1S/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)
AuxInfo	1/1/N:18,19,17,2,1,12,13,14,15,20,3,8,4,16,6,5,9,7,10,11,28,27,24,25,21,22,23,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;s7;s17;s18;s19;d7;s21;d22;s9d11;d10s11;s7s16s23;s5s10;s14s15;s11;s6s20;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s28;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;-.8596,-5.5069,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;3.9477,-7.4787,0;6.2735,-.0721,0;
Duplicates	CHEMBL110157_p0_t0;CHEMBL1203045_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t0.sdf