CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111341_s0_p0_t0 (12340)

Formula C₂₅H₃₂N₈O₃

MW 492.58

InChIKey JCUJMDQHPGSIDF-ZKTOWKTANA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 2.592

PSA 131.25

MR 140.243

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.2227

PM7_Total_Energy_ev -5873.57606

PM7_Electronic_Energy_ev -52195.92634

PM7_Dipole_Debye 6.07349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -2.136

PM7_COSMO_Area_square_ang 511.14

PM7_COSMO_Volue_cubic_ang 580.61

PM7_Electron_Affinity_ev 2.136

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -5.6095

PM7_Electronigativity_ev 5.6095

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 4.529507737152728

OPENEYE_Name 7-[3-[1-[1-[[(2~{S})-tetrahydropyran-2-yl]methyl]-4-piperidyl]-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]propoxy]imidazo[4,5-b]quinolin-4-ium-1-id-2-ol

SMILES c1cc(cc2c1[nH+]c3c(c2)[n-]c(n3)O)OCCCc4[n-]nn[n+]4C5CCN(CC5)CC6CCCCO6

Canonical_SMILES Oc1[nH]c2c(n1)[nH+]c1c(c2)cc(cc1)OCCCc1[nH]nnn1[C@@H]1CCN(CC1)C[C@@H]1CCCCO1

InChI 1/C25H31N8O3/c34-25-27-22-15-17-14-19(6-7-21(17)26-24(22)28-25)35-13-3-5-23-29-30-31-33(23)18-8-10-32(11-9-18)16-20-4-1-2-12-36-20/h6-7,14-15,18,20H,1-5,8-13,16H2,(H-,26,27,28,30,31,34)/q-1/p+1/fC25H32N8O3/h26,34H/q

InChI_3D 1S/C25H33N8O3/c34-25-27-22-15-17-14-19(6-7-21(17)26-24(22)28-25)35-13-3-5-23-29-30-31-33(23)18-8-10-32(11-9-18)16-20-4-1-2-12-36-20/h6-7,14-15,18,20H,1-5,8-13,16H2,(H,29,30,31)(H2,26,27,28,34)/p+1/t20-/m0/s1

AuxInfo 1/6/N:12,13,24,14,22,2,1,15,16,17,18,19,25,4,3,23,5,20,8,21,7,6,10,9,11,31,26,28,27,29,30,33,32,35,36,34/E:(8,9)(10,11)/F:m/E:m/CRV:27-1/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCN-N-NNNN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s3;s1s5;s2d4;d6;;;;s12;s12;;;s15;s16;s13;s15s16;s14;s10;s21;s22;s24;s6s11;s10;s9d11;s27;d29;d7s9;d10s20s30;s17s18s23;s19s21;s11;s8s25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s35;/rC:.8679,.5078,0;;2.6037,-1.5046,0;.8679,-1.5035,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;-.8596,-5.5069,0;5.0234,-.5047,0;7.5136,-8.2227,0;6.9925,-9.0762,0;7.0401,-7.3419,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;5.9876,-9.0486,0;1.6154,-5.5464,0;6.0353,-7.3143,0;-.8611,-4.5069,0;4.4105,-6.6644,0;-.8625,-3.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;-1.6697,-6.0934,0;4.4313,.3108,0;-1.3592,-7.0456,0;-.3576,-7.047,0;2.6012,.5067,0;-.0476,-6.0913,0;3.482,-6.293,0;5.504,-8.1675,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;2.6029,-2.0046,0;.8677,-2.0035,0;7.9056,-7.9124,0;7.888,-8.5542,0;7.4578,-9.2592,0;6.8926,-9.5662,0;6.9674,-6.8472,0;7.5148,-7.1848,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;6.0619,-9.5431,0;5.5139,-9.2085,0;1.3787,-5.1059,0;6.1366,-6.8246,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;4.2248,-7.1286,0;4.5962,-6.2001,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111341_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t0.sdf

Formula	C₂₅H₃₂N₈O₃
MW	492.58
InChIKey	JCUJMDQHPGSIDF-ZKTOWKTANA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	2.592
PSA	131.25
MR	140.243
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.2227
PM7_Total_Energy_ev	-5873.57606
PM7_Electronic_Energy_ev	-52195.92634
PM7_Dipole_Debye	6.07349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-2.136
PM7_COSMO_Area_square_ang	511.14
PM7_COSMO_Volue_cubic_ang	580.61
PM7_Electron_Affinity_ev	2.136
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-5.6095
PM7_Electronigativity_ev	5.6095
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	4.529507737152728
OPENEYE_Name	7-[3-[1-[1-[[(2~{S})-tetrahydropyran-2-yl]methyl]-4-piperidyl]-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]propoxy]imidazo[4,5-b]quinolin-4-ium-1-id-2-ol
SMILES	c1cc(cc2c1[nH+]c3c(c2)[n-]c(n3)O)OCCCc4[n-]nn[n+]4C5CCN(CC5)CC6CCCCO6
Canonical_SMILES	Oc1[nH]c2c(n1)[nH+]c1c(c2)cc(cc1)OCCCc1[nH]nnn1[C@@H]1CCN(CC1)C[C@@H]1CCCCO1
InChI	1/C25H31N8O3/c34-25-27-22-15-17-14-19(6-7-21(17)26-24(22)28-25)35-13-3-5-23-29-30-31-33(23)18-8-10-32(11-9-18)16-20-4-1-2-12-36-20/h6-7,14-15,18,20H,1-5,8-13,16H2,(H-,26,27,28,30,31,34)/q-1/p+1/fC25H32N8O3/h26,34H/q
InChI_3D	1S/C25H33N8O3/c34-25-27-22-15-17-14-19(6-7-21(17)26-24(22)28-25)35-13-3-5-23-29-30-31-33(23)18-8-10-32(11-9-18)16-20-4-1-2-12-36-20/h6-7,14-15,18,20H,1-5,8-13,16H2,(H,29,30,31)(H2,26,27,28,34)/p+1/t20-/m0/s1
AuxInfo	1/6/N:12,13,24,14,22,2,1,15,16,17,18,19,25,4,3,23,5,20,8,21,7,6,10,9,11,31,26,28,27,29,30,33,32,35,36,34/E:(8,9)(10,11)/F:m/E:m/CRV:27-1/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCN-N-NNNN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s3;s1s5;s2d4;d6;;;;s12;s12;;;s15;s16;s13;s15s16;s14;s10;s21;s22;s24;s6s11;s10;s9d11;s27;d29;d7s9;d10s20s30;s17s18s23;s19s21;s11;s8s25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s35;/rC:.8679,.5078,0;;2.6037,-1.5046,0;.8679,-1.5035,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;-.8596,-5.5069,0;5.0234,-.5047,0;7.5136,-8.2227,0;6.9925,-9.0762,0;7.0401,-7.3419,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;5.9876,-9.0486,0;1.6154,-5.5464,0;6.0353,-7.3143,0;-.8611,-4.5069,0;4.4105,-6.6644,0;-.8625,-3.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;-1.6697,-6.0934,0;4.4313,.3108,0;-1.3592,-7.0456,0;-.3576,-7.047,0;2.6012,.5067,0;-.0476,-6.0913,0;3.482,-6.293,0;5.504,-8.1675,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;2.6029,-2.0046,0;.8677,-2.0035,0;7.9056,-7.9124,0;7.888,-8.5542,0;7.4578,-9.2592,0;6.8926,-9.5662,0;6.9674,-6.8472,0;7.5148,-7.1848,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;6.0619,-9.5431,0;5.5139,-9.2085,0;1.3787,-5.1059,0;6.1366,-6.8246,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;4.2248,-7.1286,0;4.5962,-6.2001,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111341_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t0.sdf