CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111341_s0_p7_t0 (12342)

Formula C₂₅H₃₃N₈O₃

MW 493.59

InChIKey WHKJANBQWPFLQE-UGNYQADLNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 3.3871

PSA 131.2

MR 140.311

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.54056

PM7_Total_Energy_ev -5881.07105

PM7_Electronic_Energy_ev -52753.61397

PM7_Dipole_Debye 25.41594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 512.18

PM7_COSMO_Volue_cubic_ang 587.88

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 5.99

PM7_Global_Hardness_ev 2.995

PM7_Global_Softness_ev 0.333889816360601

PM7_Chemical_Potential_ev -7.12

PM7_Electronigativity_ev 7.12

PM7_Back_Donation_Energy_ev -0.74875

PM7_Electrophilicity_ev 8.463171953255426

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(n3)O)OCCCc4[n-]nn[n+]4C5CC[NH+](CC5)CC6CCCCO6

Canonical_SMILES Oc1nc2c([nH]1)cc1c(n2)ccc(c1)OCCCc1[nH]nnn1[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,(H2,26,27,28,30,31,34)/p+1/fC25H33N8O3/h27,32,34H/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 1/6/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/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN-NNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s26;s33;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;3.4726,1.0054,0;1.7371,0,0;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;4.4313,1.3165,0;-5.2393,-.0999,0;4.4307,-.3142,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;2.6037,-.4989,0;-4.4244,-1.5024,0;-2.8296,-4.6576,0;-1.0014,-7.6043,0;6.0234,.5007,0;-.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,-6.8578,0;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;.0488,-6.5551,0;-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;6.2735,.9336,0;4.586,1.792,0;-3.0933,-5.0824,0;

Duplicates CHEMBL111341_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p7_t0.sdf

Formula	C₂₅H₃₃N₈O₃
MW	493.59
InChIKey	WHKJANBQWPFLQE-UGNYQADLNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	3.3871
PSA	131.2
MR	140.311
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.54056
PM7_Total_Energy_ev	-5881.07105
PM7_Electronic_Energy_ev	-52753.61397
PM7_Dipole_Debye	25.41594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	512.18
PM7_COSMO_Volue_cubic_ang	587.88
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	5.99
PM7_Global_Hardness_ev	2.995
PM7_Global_Softness_ev	0.333889816360601
PM7_Chemical_Potential_ev	-7.12
PM7_Electronigativity_ev	7.12
PM7_Back_Donation_Energy_ev	-0.74875
PM7_Electrophilicity_ev	8.463171953255426
OPENEYE_Name	7-[3-[1-[1-[[(2~{S})-tetrahydropyran-2-yl]methyl]piperidin-1-ium-4-yl]-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]propoxy]-1~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(n3)O)OCCCc4[n-]nn[n+]4C5CC[NH+](CC5)CC6CCCCO6
Canonical_SMILES	Oc1nc2c([nH]1)cc1c(n2)ccc(c1)OCCCc1[nH]nnn1[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,(H2,26,27,28,30,31,34)/p+1/fC25H33N8O3/h27,32,34H/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	1/6/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/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN-NNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s26;s33;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;3.4726,1.0054,0;1.7371,0,0;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;4.4313,1.3165,0;-5.2393,-.0999,0;4.4307,-.3142,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;2.6037,-.4989,0;-4.4244,-1.5024,0;-2.8296,-4.6576,0;-1.0014,-7.6043,0;6.0234,.5007,0;-.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,-6.8578,0;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;.0488,-6.5551,0;-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;6.2735,.9336,0;4.586,1.792,0;-3.0933,-5.0824,0;
Duplicates	CHEMBL111341_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111341_s0_p7_t0.sdf