CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15685_p7 (12592)

Formula C₂₉H₃₂N₇O₃

MW 526.62

InChIKey XIIOFHFUYBLOLW-UAKDGWMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.6

logP 3.50148

PSA 113.24

MR 153.941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.57686

PM7_Total_Energy_ev -6172.8648

PM7_Electronic_Energy_ev -58381.50135

PM7_Dipole_Debye 17.3922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.754

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 544.29

PM7_COSMO_Volue_cubic_ang 638.07

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 10.754

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -7.2785

PM7_Electronigativity_ev 7.2785

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 7.621430333764926

OPENEYE_Name 6-(2-hydroxy-2-methyl-propoxy)-4-[6-[(1~{R},5~{S})-6-[(6-methoxy-3-pyridyl)methyl]-3-aza-6-azoniabicyclo[3.1.1]heptan-3-yl]-3-pyridyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

SMILES C(#N)c1cnn2c1c(cc(c2)OCC(C)(C)O)c3ccc(nc3)N4CC5CC(C4)[NH+]5Cc6ccc(nc6)OC

Canonical_SMILES N#Cc1cnn2c1c(cc(c2)OCC(O)(C)C)c1ccc(nc1)N1C[C@@H]2C[C@H](C1)[N@H+]2Cc1ccc(nc1)OC

InChI 1/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/p+1/fC29H32N7O3/h35H/q+1

InChI_3D 1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/p+1/t22-,23+

AuxInfo 1/1/N:24,25,26,3,2,4,5,19,15,1,8,7,6,27,20,21,16,28,11,10,9,22,23,18,17,13,14,12,29,30,31,32,33,35,36,34,37,38,39/E:(1,2)(15,16)(22,23)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;s1s6;s2d7;s3d8;d9;s4;s5;;;s10s12d15;s15d16;;;;s19s20;s19s21;;;;s11;;s24s25s28;t1;s7d13;s8d14;d6;s12s16s33;s13s20s21;s22s23s27;s29;s14s26;s18s28;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s37;s36;/rC:3.0028,1.262,0;1.7333,2.7592,0;-2.3784,4.5376,0;1.7377,3.7592,0;-3.0299,3.7789,0;3.2858,-.5036,0;-.0018,2.7618,0;-1.0587,3.411,0;2.6938,.311,0;.868,2.2579,0;-1.3945,4.3585,0;1.736,0,0;.8679,4.2631,0;-2.694,2.8314,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;.8872,8.03,0;1.747,6.5095,0;.0045,6.5195,0;1.7528,7.5179,0;.0103,7.5279,0;-2.1,.3573,0;-3.4655,-.0107,0;-4.3283,2.2576,0;-.2603,5.6912,0;-1.732,-1.0082,0;-2.5988,-.5094,0;3.3119,2.2131,0;-.0063,3.7669,0;-1.7068,2.6427,0;2.6938,-1.3184,0;1.736,-1.0071,0;.8756,6.013,0;.8739,7.0239,0;-3.0976,-1.3762,0;-3.3455,2.0727,0;-.8653,-1.507,0;2.166,2.5085,0;-2.5454,5.0089,0;2.1714,4.0079,0;-3.5214,3.8706,0;3.7858,-.5036,0;-.4344,2.5111,0;-.5668,3.3215,0;-.4337,.2487,0;.8677,-2.0037,0;1.2117,8.4104,0;.568,8.4149,0;1.9154,6.0387,0;2.2399,6.5935,0;-.4875,6.6088,0;-.1684,6.0504,0;2.1879,7.7644,0;-.4216,7.78,0;-1.6666,.1079,0;-2.5334,.6067,0;-1.8506,.7906,0;-3.7149,-.444,0;-3.2161,.4227,0;-3.8989,.2387,0;-4.2359,2.749,0;-4.8197,2.35,0;-4.4207,1.7662,0;-.6411,6.0152,0;.1204,5.3671,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-3.5976,-1.3769,0;1.1917,6.6379,0;

Duplicates DB15685_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p7.sdf

Formula	C₂₉H₃₂N₇O₃
MW	526.62
InChIKey	XIIOFHFUYBLOLW-UAKDGWMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.6
logP	3.50148
PSA	113.24
MR	153.941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.57686
PM7_Total_Energy_ev	-6172.8648
PM7_Electronic_Energy_ev	-58381.50135
PM7_Dipole_Debye	17.3922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.754
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	544.29
PM7_COSMO_Volue_cubic_ang	638.07
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	10.754
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-7.2785
PM7_Electronigativity_ev	7.2785
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	7.621430333764926
OPENEYE_Name	6-(2-hydroxy-2-methyl-propoxy)-4-[6-[(1~{R},5~{S})-6-[(6-methoxy-3-pyridyl)methyl]-3-aza-6-azoniabicyclo[3.1.1]heptan-3-yl]-3-pyridyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES	C(#N)c1cnn2c1c(cc(c2)OCC(C)(C)O)c3ccc(nc3)N4CC5CC(C4)[NH+]5Cc6ccc(nc6)OC
Canonical_SMILES	N#Cc1cnn2c1c(cc(c2)OCC(O)(C)C)c1ccc(nc1)N1C[C@@H]2C[C@H](C1)[N@H+]2Cc1ccc(nc1)OC
InChI	1/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/p+1/fC29H32N7O3/h35H/q+1
InChI_3D	1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/p+1/t22-,23+
AuxInfo	1/1/N:24,25,26,3,2,4,5,19,15,1,8,7,6,27,20,21,16,28,11,10,9,22,23,18,17,13,14,12,29,30,31,32,33,35,36,34,37,38,39/E:(1,2)(15,16)(22,23)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;s1s6;s2d7;s3d8;d9;s4;s5;;;s10s12d15;s15d16;;;;s19s20;s19s21;;;;s11;;s24s25s28;t1;s7d13;s8d14;d6;s12s16s33;s13s20s21;s22s23s27;s29;s14s26;s18s28;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s37;s36;/rC:3.0028,1.262,0;1.7333,2.7592,0;-2.3784,4.5376,0;1.7377,3.7592,0;-3.0299,3.7789,0;3.2858,-.5036,0;-.0018,2.7618,0;-1.0587,3.411,0;2.6938,.311,0;.868,2.2579,0;-1.3945,4.3585,0;1.736,0,0;.8679,4.2631,0;-2.694,2.8314,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;.8872,8.03,0;1.747,6.5095,0;.0045,6.5195,0;1.7528,7.5179,0;.0103,7.5279,0;-2.1,.3573,0;-3.4655,-.0107,0;-4.3283,2.2576,0;-.2603,5.6912,0;-1.732,-1.0082,0;-2.5988,-.5094,0;3.3119,2.2131,0;-.0063,3.7669,0;-1.7068,2.6427,0;2.6938,-1.3184,0;1.736,-1.0071,0;.8756,6.013,0;.8739,7.0239,0;-3.0976,-1.3762,0;-3.3455,2.0727,0;-.8653,-1.507,0;2.166,2.5085,0;-2.5454,5.0089,0;2.1714,4.0079,0;-3.5214,3.8706,0;3.7858,-.5036,0;-.4344,2.5111,0;-.5668,3.3215,0;-.4337,.2487,0;.8677,-2.0037,0;1.2117,8.4104,0;.568,8.4149,0;1.9154,6.0387,0;2.2399,6.5935,0;-.4875,6.6088,0;-.1684,6.0504,0;2.1879,7.7644,0;-.4216,7.78,0;-1.6666,.1079,0;-2.5334,.6067,0;-1.8506,.7906,0;-3.7149,-.444,0;-3.2161,.4227,0;-3.8989,.2387,0;-4.2359,2.749,0;-4.8197,2.35,0;-4.4207,1.7662,0;-.6411,6.0152,0;.1204,5.3671,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-3.5976,-1.3769,0;1.1917,6.6379,0;
Duplicates	DB15685_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p7.sdf