CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101952_t0 (2101)

Formula C₂₈H₂₇N₇O₃

MW 509.57

InChIKey HPUNWKBGXVWMHD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 4.3743

PSA 122.05

MR 146.49

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.51044

PM7_Total_Energy_ev -5988.52559

PM7_Electronic_Energy_ev -56522.93797

PM7_Dipole_Debye 5.17308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 497.75

PM7_COSMO_Volue_cubic_ang 611.14

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.080066548209736

OPENEYE_Name methyl 6-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxido-pyridin-1-ium-3-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4ccc(c[n+]4[O-])C(=O)OC)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CCC(CN1O)C(=O)OC

InChI 1/C28H27N7O3/c1-3-4-9-26-29-24(25-15-14-21(17-35(25)37)28(36)38-2)18-34(26)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27-30-32-33-31-27/h5-8,10-15,17-18H,3-4,9,16H2,1-2H3,(H,30,31,32,33)/f/h32H

InChI_3D 1S/C28H33N7O3/c1-3-4-9-26-29-24(25-15-14-21(17-35(25)37)28(36)38-2)18-34(26)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27-30-32-33-31-27/h5-8,10-13,18,21,25,37H,3-4,9,14-17H2,1-2H3,(H,30,31,32,33)

AuxInfo 1/1/N:23,24,27,28,1,2,3,4,26,8,9,5,6,7,10,25,12,11,17,13,16,14,15,18,19,21,20,22,29,30,31,32,33,34,35,37,36,38/E:(10,11)(12,13)(30,31)(32,33)/F:23,24,27,28,1,2,3,4,26,8,9,5,6,7,10,25,12,11,17,13,16,14,15,18,19,21,20,22,29,31,30,33,32,34,35,37,36,38/E:(10,11)(12,13)/CRV:35.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d7;;;s5d6;d3s13;d4s14;s7d12;s8d9;d11;s10s18;s15;;s16;;;s17;s21;s23;s26s27;s18d21;s20;d20;d30;s31s32;s11s21s25;s12d19;s35;d22;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-4.9789,10.1912,0;-5.9728,10.3015,0;-4.5721,9.2777,0;-6.566,9.4899,0;-5.0434,6.0601,0;-3.4585,6.7659,0;;-4.6345,5.1418,0;-3.0495,5.8477,0;-.8675,.4975,0;-1.8438,2.9942,0;.8675,1.5027,0;-4.4533,6.8675,0;-5.1653,8.4661,0;-6.1652,8.5682,0;.8675,.4975,0;-3.6354,5.031,0;-1.735,2.0001,0;-.8675,1.5027,0;-6.7553,7.7608,0;-3.3223,2.3331,0;1.7328,-.0038,0;-7.2991,1.9032,0;3.4648,-.0063,0;-3.2286,4.1175,0;-4.3165,2.2256,0;-6.3049,2.0107,0;-5.3107,2.1182,0;-2.6492,1.5914,0;-6.4461,6.8098,0;-7.7557,7.7668,0;-7.2577,6.2231,0;-8.0681,6.8119,0;-2.8218,3.204,0;0,2.0104,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-4.6838,10.5949,0;-6.1742,10.7591,0;-4.0749,9.2247,0;-7.0629,9.5451,0;-5.5406,6.113,0;-3.1652,7.1709,0;0,-.5,0;-4.9295,4.7382,0;-2.5521,5.7969,0;-1.3001,.2469,0;-1.4726,3.3293,0;1.3012,1.7514,0;-7.3529,2.4003,0;-7.2454,1.4061,0;-7.7962,1.8495,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-3.6854,3.9141,0;-2.7719,4.3209,0;-4.3702,2.7227,0;-4.2628,1.7285,0;-6.2512,1.5136,0;-6.3586,2.5078,0;-5.3644,2.6153,0;-5.257,1.6211,0;-8.5437,6.6579,0;

Duplicates CHEMBL101952_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101952_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101952_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101952_t0.sdf

Formula	C₂₈H₂₇N₇O₃
MW	509.57
InChIKey	HPUNWKBGXVWMHD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	4.3743
PSA	122.05
MR	146.49
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.51044
PM7_Total_Energy_ev	-5988.52559
PM7_Electronic_Energy_ev	-56522.93797
PM7_Dipole_Debye	5.17308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	497.75
PM7_COSMO_Volue_cubic_ang	611.14
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.080066548209736
OPENEYE_Name	methyl 6-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxido-pyridin-1-ium-3-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4ccc(c[n+]4[O-])C(=O)OC)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CCC(CN1O)C(=O)OC
InChI	1/C28H27N7O3/c1-3-4-9-26-29-24(25-15-14-21(17-35(25)37)28(36)38-2)18-34(26)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27-30-32-33-31-27/h5-8,10-15,17-18H,3-4,9,16H2,1-2H3,(H,30,31,32,33)/f/h32H
InChI_3D	1S/C28H33N7O3/c1-3-4-9-26-29-24(25-15-14-21(17-35(25)37)28(36)38-2)18-34(26)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27-30-32-33-31-27/h5-8,10-13,18,21,25,37H,3-4,9,14-17H2,1-2H3,(H,30,31,32,33)
AuxInfo	1/1/N:23,24,27,28,1,2,3,4,26,8,9,5,6,7,10,25,12,11,17,13,16,14,15,18,19,21,20,22,29,30,31,32,33,34,35,37,36,38/E:(10,11)(12,13)(30,31)(32,33)/F:23,24,27,28,1,2,3,4,26,8,9,5,6,7,10,25,12,11,17,13,16,14,15,18,19,21,20,22,29,31,30,33,32,34,35,37,36,38/E:(10,11)(12,13)/CRV:35.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d7;;;s5d6;d3s13;d4s14;s7d12;s8d9;d11;s10s18;s15;;s16;;;s17;s21;s23;s26s27;s18d21;s20;d20;d30;s31s32;s11s21s25;s12d19;s35;d22;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-4.9789,10.1912,0;-5.9728,10.3015,0;-4.5721,9.2777,0;-6.566,9.4899,0;-5.0434,6.0601,0;-3.4585,6.7659,0;;-4.6345,5.1418,0;-3.0495,5.8477,0;-.8675,.4975,0;-1.8438,2.9942,0;.8675,1.5027,0;-4.4533,6.8675,0;-5.1653,8.4661,0;-6.1652,8.5682,0;.8675,.4975,0;-3.6354,5.031,0;-1.735,2.0001,0;-.8675,1.5027,0;-6.7553,7.7608,0;-3.3223,2.3331,0;1.7328,-.0038,0;-7.2991,1.9032,0;3.4648,-.0063,0;-3.2286,4.1175,0;-4.3165,2.2256,0;-6.3049,2.0107,0;-5.3107,2.1182,0;-2.6492,1.5914,0;-6.4461,6.8098,0;-7.7557,7.7668,0;-7.2577,6.2231,0;-8.0681,6.8119,0;-2.8218,3.204,0;0,2.0104,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-4.6838,10.5949,0;-6.1742,10.7591,0;-4.0749,9.2247,0;-7.0629,9.5451,0;-5.5406,6.113,0;-3.1652,7.1709,0;0,-.5,0;-4.9295,4.7382,0;-2.5521,5.7969,0;-1.3001,.2469,0;-1.4726,3.3293,0;1.3012,1.7514,0;-7.3529,2.4003,0;-7.2454,1.4061,0;-7.7962,1.8495,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-3.6854,3.9141,0;-2.7719,4.3209,0;-4.3702,2.7227,0;-4.2628,1.7285,0;-6.2512,1.5136,0;-6.3586,2.5078,0;-5.3644,2.6153,0;-5.257,1.6211,0;-8.5437,6.6579,0;
Duplicates	CHEMBL101952_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101952_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101952_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101952_t0.sdf