CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109971_p0_t1 (10751)

Formula C₂₇H₃₁N₈O₂

MW 499.59

InChIKey ZAVNSWOSJVFBIR-IIQPCDPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

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 3.59

logP 3.4342

PSA 118.81

MR 146.439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.27753

PM7_Total_Energy_ev -5806.17459

PM7_Electronic_Energy_ev -52080.69531

PM7_Dipole_Debye 30.11793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 520.53

PM7_COSMO_Volue_cubic_ang 600.79

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 6.087

PM7_Global_Hardness_ev 3.0435

PM7_Global_Softness_ev 0.3285690816494168

PM7_Chemical_Potential_ev -7.1415

PM7_Electronigativity_ev 7.1415

PM7_Back_Donation_Energy_ev -0.760875

PM7_Electrophilicity_ev 8.378679521931986

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1/fC27H31N8O2/h29-30,34H/q+1

InChI_3D 1S/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:1,2,3,25,4,5,24,7,6,23,18,19,26,20,21,27,9,8,11,10,22,14,12,13,16,15,17,28,33,34,29,30,31,35,32,36,37/E:(2,3)(5,6)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;;s18;s19;s18s19;s11;s16;s24;s23;s25;d12s15;d16;s29;d30;s16s22s31;s13s17;s15s17;s20s21s26;d17;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;/rC:1.4778,-8.4824,0;.5298,-8.8007,0;1.6818,-7.5033,0;-.2219,-8.1333,0;.9301,-6.8359,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-.0255,-7.1475,0;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;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-3.1192,-2.6682,0;-.7732,-6.4835,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.521,-5.8196,0;-1.732,1.0007,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.8296,-4.6576,0;6.0234,.5007,0;-.8675,1.5032,0;1.8517,-8.8143,0;.4299,-9.2906,0;2.1565,-7.3462,0;-.6958,-8.2925,0;1.0322,-6.3464,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-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;-2.8568,-2.2426,0;-1.1052,-6.8574,0;-.4413,-6.1097,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-3.0933,-5.0824,0;

Duplicates CHEMBL109971_p0_t1;CHEMBL109971_p7_t1;CHEMBL1203051_m2_p0_t1;CHEMBL1203051_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p0_t1.sdf

Formula	C₂₇H₃₁N₈O₂
MW	499.59
InChIKey	ZAVNSWOSJVFBIR-IIQPCDPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
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	3.59
logP	3.4342
PSA	118.81
MR	146.439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.27753
PM7_Total_Energy_ev	-5806.17459
PM7_Electronic_Energy_ev	-52080.69531
PM7_Dipole_Debye	30.11793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	520.53
PM7_COSMO_Volue_cubic_ang	600.79
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	6.087
PM7_Global_Hardness_ev	3.0435
PM7_Global_Softness_ev	0.3285690816494168
PM7_Chemical_Potential_ev	-7.1415
PM7_Electronigativity_ev	7.1415
PM7_Back_Donation_Energy_ev	-0.760875
PM7_Electrophilicity_ev	8.378679521931986
OPENEYE_Name	7-[3-[1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1/fC27H31N8O2/h29-30,34H/q+1
InChI_3D	1S/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:1,2,3,25,4,5,24,7,6,23,18,19,26,20,21,27,9,8,11,10,22,14,12,13,16,15,17,28,33,34,29,30,31,35,32,36,37/E:(2,3)(5,6)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;;s18;s19;s18s19;s11;s16;s24;s23;s25;d12s15;d16;s29;d30;s16s22s31;s13s17;s15s17;s20s21s26;d17;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;/rC:1.4778,-8.4824,0;.5298,-8.8007,0;1.6818,-7.5033,0;-.2219,-8.1333,0;.9301,-6.8359,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-.0255,-7.1475,0;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;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-3.1192,-2.6682,0;-.7732,-6.4835,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.521,-5.8196,0;-1.732,1.0007,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.8296,-4.6576,0;6.0234,.5007,0;-.8675,1.5032,0;1.8517,-8.8143,0;.4299,-9.2906,0;2.1565,-7.3462,0;-.6958,-8.2925,0;1.0322,-6.3464,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-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;-2.8568,-2.2426,0;-1.1052,-6.8574,0;-.4413,-6.1097,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-3.0933,-5.0824,0;
Duplicates	CHEMBL109971_p0_t1;CHEMBL109971_p7_t1;CHEMBL1203051_m2_p0_t1;CHEMBL1203051_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p0_t1.sdf