CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111437_p0_t1 (12460)

Formula C₂₅H₃₅N₈O₂

MW 479.6

InChIKey SWGURHZSYLUASQ-KUHQSGEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.6277

PSA 118.81

MR 141.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.63614

PM7_Total_Energy_ev -5615.37563

PM7_Electronic_Energy_ev -51378.79556

PM7_Dipole_Debye 32.72908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 504.93

PM7_COSMO_Volue_cubic_ang 589.38

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 6.202

PM7_Global_Hardness_ev 3.101

PM7_Global_Softness_ev 0.32247662044501774

PM7_Chemical_Potential_ev -7.082

PM7_Electronigativity_ev 7.082

PM7_Back_Donation_Energy_ev -0.77525

PM7_Electrophilicity_ev 8.08686294743631

OPENEYE_Name 7-[3-[1-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC(CC)CC

Canonical_SMILES CCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC

InChI 1/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)/p+1/fC25H35N8O2/h27-28,32H/q+1

InChI_3D 1S/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)/p+1

AuxInfo 1/1/N:17,18,20,21,22,19,2,1,12,13,14,15,24,4,3,23,25,5,16,8,6,7,10,9,11,26,31,32,27,28,29,33,30,34,35/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s17;s18;s19;;s22;s20s21s23;d6s9;d10;s27;d28;s10s16s29;s7s11;s9s11;s14s15s23;d11;s8s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;-.879,5.5032,0;5.0234,.501,0;-3.4249,5.1517,0;-2.7829,6.7636,0;-4.3588,5.5236,0;-3.7168,7.1355,0;-2.6417,5.7736,0;-7.7501,7.5474,0;-9.0167,5.0184,0;-.8761,4.5032,0;-7.4345,6.5985,0;-8.0678,5.334,0;-.8733,3.5032,0;-6.17,5.9652,0;-.8704,2.5032,0;-7.1189,5.6496,0;2.6037,-.4989,0;-.0699,6.0908,0;-.3817,7.0425,0;-1.3834,7.0425,0;-1.6919,6.0864,0;4.4313,1.3165,0;4.4307,-.3142,0;-4.5095,6.5174,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-3.051,4.8197,0;-3.6874,4.7261,0;-2.6809,7.2531,0;-2.2832,6.7476,0;-4.4593,5.0339,0;-4.8586,5.5367,0;-4.0887,7.4697,0;-3.4531,7.5603,0;-2.4044,5.3335,0;-7.2757,7.7051,0;-8.2245,7.3896,0;-7.9079,8.0218,0;-8.8589,4.5439,0;-9.1745,5.4928,0;-9.4912,4.8606,0;-1.3761,4.5017,0;-.3761,4.5046,0;-7.909,6.4407,0;-6.9601,6.7563,0;-7.91,4.8595,0;-8.2256,5.8084,0;-.3733,3.5046,0;-1.3733,3.5017,0;-6.3278,6.4396,0;-6.0122,5.4907,0;-.3704,2.5046,0;-1.3704,2.5017,0;-6.9611,5.1751,0;4.586,1.792,0;4.585,-.7898,0;-4.7455,6.9582,0;

Duplicates CHEMBL111437_p0_t1;CHEMBL111437_p7_t1;CHEMBL1203039_m2_p0_t1;CHEMBL1203039_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t1.sdf

Formula	C₂₅H₃₅N₈O₂
MW	479.6
InChIKey	SWGURHZSYLUASQ-KUHQSGEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.6277
PSA	118.81
MR	141.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.63614
PM7_Total_Energy_ev	-5615.37563
PM7_Electronic_Energy_ev	-51378.79556
PM7_Dipole_Debye	32.72908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	504.93
PM7_COSMO_Volue_cubic_ang	589.38
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	6.202
PM7_Global_Hardness_ev	3.101
PM7_Global_Softness_ev	0.32247662044501774
PM7_Chemical_Potential_ev	-7.082
PM7_Electronigativity_ev	7.082
PM7_Back_Donation_Energy_ev	-0.77525
PM7_Electrophilicity_ev	8.08686294743631
OPENEYE_Name	7-[3-[1-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC(CC)CC
Canonical_SMILES	CCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC
InChI	1/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)/p+1/fC25H35N8O2/h27-28,32H/q+1
InChI_3D	1S/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)/p+1
AuxInfo	1/1/N:17,18,20,21,22,19,2,1,12,13,14,15,24,4,3,23,25,5,16,8,6,7,10,9,11,26,31,32,27,28,29,33,30,34,35/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s17;s18;s19;;s22;s20s21s23;d6s9;d10;s27;d28;s10s16s29;s7s11;s9s11;s14s15s23;d11;s8s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;-.879,5.5032,0;5.0234,.501,0;-3.4249,5.1517,0;-2.7829,6.7636,0;-4.3588,5.5236,0;-3.7168,7.1355,0;-2.6417,5.7736,0;-7.7501,7.5474,0;-9.0167,5.0184,0;-.8761,4.5032,0;-7.4345,6.5985,0;-8.0678,5.334,0;-.8733,3.5032,0;-6.17,5.9652,0;-.8704,2.5032,0;-7.1189,5.6496,0;2.6037,-.4989,0;-.0699,6.0908,0;-.3817,7.0425,0;-1.3834,7.0425,0;-1.6919,6.0864,0;4.4313,1.3165,0;4.4307,-.3142,0;-4.5095,6.5174,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-3.051,4.8197,0;-3.6874,4.7261,0;-2.6809,7.2531,0;-2.2832,6.7476,0;-4.4593,5.0339,0;-4.8586,5.5367,0;-4.0887,7.4697,0;-3.4531,7.5603,0;-2.4044,5.3335,0;-7.2757,7.7051,0;-8.2245,7.3896,0;-7.9079,8.0218,0;-8.8589,4.5439,0;-9.1745,5.4928,0;-9.4912,4.8606,0;-1.3761,4.5017,0;-.3761,4.5046,0;-7.909,6.4407,0;-6.9601,6.7563,0;-7.91,4.8595,0;-8.2256,5.8084,0;-.3733,3.5046,0;-1.3733,3.5017,0;-6.3278,6.4396,0;-6.0122,5.4907,0;-.3704,2.5046,0;-1.3704,2.5017,0;-6.9611,5.1751,0;4.586,1.792,0;4.585,-.7898,0;-4.7455,6.9582,0;
Duplicates	CHEMBL111437_p0_t1;CHEMBL111437_p7_t1;CHEMBL1203039_m2_p0_t1;CHEMBL1203039_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t1.sdf