CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111341_s0_p0_t1 (12341)

Formula C₂₅H₃₃N₈O₃

MW 493.59

InChIKey UBHJOFFKKNLEFI-RAWACBQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 2.9748

PSA 130.94

MR 141.114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.76829

PM7_Total_Energy_ev -5882.57414

PM7_Electronic_Energy_ev -52902.86362

PM7_Dipole_Debye 27.75917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 509.02

PM7_COSMO_Volue_cubic_ang 581.06

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 6.363

PM7_Global_Hardness_ev 3.1815

PM7_Global_Softness_ev 0.3143171460003143

PM7_Chemical_Potential_ev -7.1215

PM7_Electronigativity_ev 7.1215

PM7_Back_Donation_Energy_ev -0.795375

PM7_Electrophilicity_ev 7.970416823825239

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nn[n-][n+]4C5CC[NH+](CC5)CC6CCCCO6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nn[nH]n1[C@@H]1CC[N@H+](CC1)C[C@@H]1CCCCO1

InChI 1/C25H32N8O3/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,(H2,26,27,28,34)/p+1/fC25H33N8O3/h27-28,32H/q+1

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 1/1/N:12,13,24,14,22,2,1,15,16,17,18,19,25,4,3,23,5,20,8,21,6,7,10,9,11,27,31,32,28,29,26,33,30,34,36,35/E:(8,9)(10,11)/F:m/E:m/CRV:33.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;;;s15;s16;s13;s15s16;s14;s10;s21;s22;s24;;d6s9;s10;s26d28;d10s20s26;s7s11;s9s11;s17s18s23;d11;s19s21;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;s32;s33;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;-4.3258,-.5068,0;5.0234,.501,0;.8707,-8.3371,0;.0912,-8.9636,0;.7236,-7.3479,0;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-.8449,-8.5971,0;-3.1192,-2.6682,0;-.2124,-6.9815,0;-3.4612,-.0043,0;-1.521,-5.8196,0;-2.5966,.4982,0;-1.732,1.0007,0;-5.4067,-1.7132,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.8296,-4.6576,0;6.0234,.5007,0;-1.0014,-7.6043,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;1.3446,-8.1779,0;1.1106,-8.7758,0;.467,-9.2933,0;-.1688,-9.3907,0;.8227,-6.8579,0;1.2234,-7.3609,0;-2.0885,-2.5457,0;-1.6893,-3.05,0;-4.3809,-3.4419,0;-4.1421,-2.8447,0;-1.5698,-3.8724,0;-1.8056,-4.4696,0;-3.8646,-4.7694,0;-4.2609,-4.2642,0;-.9426,-9.0875,0;-1.3448,-8.5871,0;-2.8568,-2.2426,0;.0487,-6.5552,0;-3.7124,.428,0;-3.2099,-.4366,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-3.0933,-5.0824,0;

Duplicates CHEMBL111341_s0_p0_t1;CHEMBL111341_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t1.sdf

Formula	C₂₅H₃₃N₈O₃
MW	493.59
InChIKey	UBHJOFFKKNLEFI-RAWACBQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	2.9748
PSA	130.94
MR	141.114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.76829
PM7_Total_Energy_ev	-5882.57414
PM7_Electronic_Energy_ev	-52902.86362
PM7_Dipole_Debye	27.75917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	509.02
PM7_COSMO_Volue_cubic_ang	581.06
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	6.363
PM7_Global_Hardness_ev	3.1815
PM7_Global_Softness_ev	0.3143171460003143
PM7_Chemical_Potential_ev	-7.1215
PM7_Electronigativity_ev	7.1215
PM7_Back_Donation_Energy_ev	-0.795375
PM7_Electrophilicity_ev	7.970416823825239
OPENEYE_Name	7-[3-[1-[1-[[(2~{S})-tetrahydropyran-2-yl]methyl]piperidin-1-ium-4-yl]-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nn[n-][n+]4C5CC[NH+](CC5)CC6CCCCO6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nn[nH]n1[C@@H]1CC[N@H+](CC1)C[C@@H]1CCCCO1
InChI	1/C25H32N8O3/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,(H2,26,27,28,34)/p+1/fC25H33N8O3/h27-28,32H/q+1
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	1/1/N:12,13,24,14,22,2,1,15,16,17,18,19,25,4,3,23,5,20,8,21,6,7,10,9,11,27,31,32,28,29,26,33,30,34,36,35/E:(8,9)(10,11)/F:m/E:m/CRV:33.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;;;s15;s16;s13;s15s16;s14;s10;s21;s22;s24;;d6s9;s10;s26d28;d10s20s26;s7s11;s9s11;s17s18s23;d11;s19s21;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;s32;s33;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;-4.3258,-.5068,0;5.0234,.501,0;.8707,-8.3371,0;.0912,-8.9636,0;.7236,-7.3479,0;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-.8449,-8.5971,0;-3.1192,-2.6682,0;-.2124,-6.9815,0;-3.4612,-.0043,0;-1.521,-5.8196,0;-2.5966,.4982,0;-1.732,1.0007,0;-5.4067,-1.7132,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.8296,-4.6576,0;6.0234,.5007,0;-1.0014,-7.6043,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;1.3446,-8.1779,0;1.1106,-8.7758,0;.467,-9.2933,0;-.1688,-9.3907,0;.8227,-6.8579,0;1.2234,-7.3609,0;-2.0885,-2.5457,0;-1.6893,-3.05,0;-4.3809,-3.4419,0;-4.1421,-2.8447,0;-1.5698,-3.8724,0;-1.8056,-4.4696,0;-3.8646,-4.7694,0;-4.2609,-4.2642,0;-.9426,-9.0875,0;-1.3448,-8.5871,0;-2.8568,-2.2426,0;.0487,-6.5552,0;-3.7124,.428,0;-3.2099,-.4366,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-3.0933,-5.0824,0;
Duplicates	CHEMBL111341_s0_p0_t1;CHEMBL111341_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p0_t1.sdf