CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15685_p0 (12591)

Formula C₂₉H₃₁N₇O₃

MW 525.61

InChIKey XIIOFHFUYBLOLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.6

logP 3.28728

PSA 112.04

MR 152.978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.86474

PM7_Total_Energy_ev -6165.43616

PM7_Electronic_Energy_ev -57167.41534

PM7_Dipole_Debye 7.86589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 544.76

PM7_COSMO_Volue_cubic_ang 633.34

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 2.7584244527495994

OPENEYE_Name 6-(2-hydroxy-2-methyl-propoxy)-4-[6-[(1~{R},5~{S})-6-[(6-methoxy-3-pyridyl)methyl]-3,6-diazabicyclo[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)N5Cc6ccc(nc6)OC

Canonical_SMILES N#Cc1cnn2c1c(cc(c2)OCC(O)(C)C)c1ccc(nc1)N1C[C@@H]2C[C@H](C1)N2Cc1ccc(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

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/t22-,23+

AuxInfo 1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0028,1.262,0;.0027,2.7592,0;3.1205,6.1575,0;-.0017,3.7592,0;4.1204,6.17,0;3.2858,-.5036,0;1.7378,2.7618,0;3.1372,4.4224,0;2.6938,.311,0;.868,2.2579,0;2.6263,5.2881,0;1.736,0,0;.8681,4.2631,0;4.6314,5.3043,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;.8488,8.03,0;-.011,6.5095,0;1.7315,6.5195,0;-.0168,7.5179,0;1.7257,7.5279,0;-2.1,.3573,0;-3.4655,-.0107,0;6.1204,6.189,0;.8763,5.2739,0;-1.732,-1.0082,0;-2.5988,-.5094,0;3.3119,2.2131,0;1.7423,3.7669,0;4.1423,4.4261,0;2.6938,-1.3184,0;1.736,-1.0071,0;.8604,6.013,0;.8621,7.0239,0;-3.0976,-1.3762,0;5.6313,5.3168,0;-.8653,-1.507,0;-.43,2.5085,0;2.8664,6.5881,0;-.4354,4.0079,0;4.3657,6.6057,0;3.7858,-.5036,0;2.1704,2.5111,0;2.89,3.9878,0;-.4337,.2487,0;.8677,-2.0037,0;.5243,8.4104,0;1.168,8.4149,0;-.1794,6.0387,0;-.5039,6.5935,0;2.2235,6.6088,0;1.9044,6.0504,0;-.4519,7.7644,0;2.1576,7.78,0;-1.6666,.1079,0;-2.5334,.6067,0;-1.8506,.7906,0;-3.7149,-.444,0;-3.2161,.4227,0;-3.8989,.2387,0;5.6843,6.4336,0;6.5565,5.9445,0;6.365,6.6251,0;.3763,5.2699,0;.8804,4.7739,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-3.5976,-1.3769,0;

Duplicates DB15685_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p0.sdf

Formula	C₂₉H₃₁N₇O₃
MW	525.61
InChIKey	XIIOFHFUYBLOLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.6
logP	3.28728
PSA	112.04
MR	152.978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.86474
PM7_Total_Energy_ev	-6165.43616
PM7_Electronic_Energy_ev	-57167.41534
PM7_Dipole_Debye	7.86589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	544.76
PM7_COSMO_Volue_cubic_ang	633.34
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	2.7584244527495994
OPENEYE_Name	6-(2-hydroxy-2-methyl-propoxy)-4-[6-[(1~{R},5~{S})-6-[(6-methoxy-3-pyridyl)methyl]-3,6-diazabicyclo[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)N5Cc6ccc(nc6)OC
Canonical_SMILES	N#Cc1cnn2c1c(cc(c2)OCC(O)(C)C)c1ccc(nc1)N1C[C@@H]2C[C@H](C1)N2Cc1ccc(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
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/t22-,23+
AuxInfo	1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0028,1.262,0;.0027,2.7592,0;3.1205,6.1575,0;-.0017,3.7592,0;4.1204,6.17,0;3.2858,-.5036,0;1.7378,2.7618,0;3.1372,4.4224,0;2.6938,.311,0;.868,2.2579,0;2.6263,5.2881,0;1.736,0,0;.8681,4.2631,0;4.6314,5.3043,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;.8488,8.03,0;-.011,6.5095,0;1.7315,6.5195,0;-.0168,7.5179,0;1.7257,7.5279,0;-2.1,.3573,0;-3.4655,-.0107,0;6.1204,6.189,0;.8763,5.2739,0;-1.732,-1.0082,0;-2.5988,-.5094,0;3.3119,2.2131,0;1.7423,3.7669,0;4.1423,4.4261,0;2.6938,-1.3184,0;1.736,-1.0071,0;.8604,6.013,0;.8621,7.0239,0;-3.0976,-1.3762,0;5.6313,5.3168,0;-.8653,-1.507,0;-.43,2.5085,0;2.8664,6.5881,0;-.4354,4.0079,0;4.3657,6.6057,0;3.7858,-.5036,0;2.1704,2.5111,0;2.89,3.9878,0;-.4337,.2487,0;.8677,-2.0037,0;.5243,8.4104,0;1.168,8.4149,0;-.1794,6.0387,0;-.5039,6.5935,0;2.2235,6.6088,0;1.9044,6.0504,0;-.4519,7.7644,0;2.1576,7.78,0;-1.6666,.1079,0;-2.5334,.6067,0;-1.8506,.7906,0;-3.7149,-.444,0;-3.2161,.4227,0;-3.8989,.2387,0;5.6843,6.4336,0;6.5565,5.9445,0;6.365,6.6251,0;.3763,5.2699,0;.8804,4.7739,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-3.5976,-1.3769,0;
Duplicates	DB15685_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15685_p0.sdf