CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16660 (13069)

Formula C₂₂H₂₆N₈

MW 402.5

InChIKey DADAEARVGOQWHV-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.80978

PSA 105.55

MR 121.094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.99968

PM7_Total_Energy_ev -4540.6834

PM7_Electronic_Energy_ev -41043.20986

PM7_Dipole_Debye 2.18826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 419.01

PM7_COSMO_Volue_cubic_ang 493.63

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 2.826369530928542

OPENEYE_Name 3-[(1~{S},5~{R})-3-[[7-[(5-methyl-1~{H}-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

SMILES C(#N)CCN1C2CCC1CC(C2)Nc3c4cccnc4cc(n3)Nc5cc([nH]n5)C

Canonical_SMILES N#CCCN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc1nc(Nc2n[nH]c(c2)C)cc2c1cccn2

InChI 1/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/f/h25-26,28H

InChI_3D 1S/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/t15-,16-,17+

AuxInfo 1/1/N:20,2,21,3,13,14,1,6,22,5,15,16,4,9,19,17,18,7,8,10,11,12,23,24,30,29,25,27,26,28/E:(5,6)(11,12)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4s7;d5;s4;s5;d7;;s13;;;s13s15;s14s16;s15s16;s9;s1;s21;t1;d6s8;d10s12;d11;s9s26;s17s18s22;s10s11;s12s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s27;s29;s30;/rC:-3.1441,-9.1664,0;;-.8766,-.498,0;-2.6098,1.5258,0;-6.126,1.4178,0;.0043,1.0087,0;-1.7434,.0073,0;-1.7391,1.0162,0;-6.7942,.6719,0;-3.4805,1.0162,0;-5.2125,1.0111,0;-2.6098,-.492,0;-5.9423,-4.7572,0;-6.623,-4.0247,0;-3.1884,-3.7148,0;-3.8844,-3.2072,0;-4.0953,-4.8381,0;-4.9653,-4.061,0;-3.4742,-1.9929,0;-7.7889,.7751,0;-3.4102,-8.2024,0;-3.6764,-7.2385,0;-2.8779,-10.1303,0;-.868,1.5198,0;-3.4805,.0073,0;-5.3111,.0156,0;-6.2933,-.1954,0;-3.9425,-6.2746,0;-4.348,1.5136,0;-2.6087,-1.492,0;.4316,-.2524,0;-.8794,-.998,0;-2.6098,2.0258,0;-6.2306,1.9068,0;.4386,1.2564,0;-6.3847,-4.9902,0;-5.8329,-5.2451,0;-6.7394,-3.5384,0;-7.0637,-4.2608,0;-2.8861,-4.1131,0;-2.7293,-3.5169,0;-4.1368,-2.7756,0;-4.3757,-3.1145,0;-3.6157,-4.9794,0;-5.1241,-3.5869,0;-3.8611,-1.6762,0;-7.8405,.2777,0;-7.7373,1.2724,0;-8.2862,.8267,0;-2.9282,-8.0693,0;-3.8922,-8.3355,0;-3.1944,-7.1054,0;-4.1583,-7.3716,0;-6.4962,-.6524,0;-4.3495,2.0136,0;-2.1755,-1.7415,0;

Duplicates DB16660

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16660.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16660.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16660.sdf

Formula	C₂₂H₂₆N₈
MW	402.5
InChIKey	DADAEARVGOQWHV-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.80978
PSA	105.55
MR	121.094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.99968
PM7_Total_Energy_ev	-4540.6834
PM7_Electronic_Energy_ev	-41043.20986
PM7_Dipole_Debye	2.18826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	419.01
PM7_COSMO_Volue_cubic_ang	493.63
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	2.826369530928542
OPENEYE_Name	3-[(1~{S},5~{R})-3-[[7-[(5-methyl-1~{H}-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILES	C(#N)CCN1C2CCC1CC(C2)Nc3c4cccnc4cc(n3)Nc5cc([nH]n5)C
Canonical_SMILES	N#CCCN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc1nc(Nc2n[nH]c(c2)C)cc2c1cccn2
InChI	1/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/f/h25-26,28H
InChI_3D	1S/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/t15-,16-,17+
AuxInfo	1/1/N:20,2,21,3,13,14,1,6,22,5,15,16,4,9,19,17,18,7,8,10,11,12,23,24,30,29,25,27,26,28/E:(5,6)(11,12)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4s7;d5;s4;s5;d7;;s13;;;s13s15;s14s16;s15s16;s9;s1;s21;t1;d6s8;d10s12;d11;s9s26;s17s18s22;s10s11;s12s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s27;s29;s30;/rC:-3.1441,-9.1664,0;;-.8766,-.498,0;-2.6098,1.5258,0;-6.126,1.4178,0;.0043,1.0087,0;-1.7434,.0073,0;-1.7391,1.0162,0;-6.7942,.6719,0;-3.4805,1.0162,0;-5.2125,1.0111,0;-2.6098,-.492,0;-5.9423,-4.7572,0;-6.623,-4.0247,0;-3.1884,-3.7148,0;-3.8844,-3.2072,0;-4.0953,-4.8381,0;-4.9653,-4.061,0;-3.4742,-1.9929,0;-7.7889,.7751,0;-3.4102,-8.2024,0;-3.6764,-7.2385,0;-2.8779,-10.1303,0;-.868,1.5198,0;-3.4805,.0073,0;-5.3111,.0156,0;-6.2933,-.1954,0;-3.9425,-6.2746,0;-4.348,1.5136,0;-2.6087,-1.492,0;.4316,-.2524,0;-.8794,-.998,0;-2.6098,2.0258,0;-6.2306,1.9068,0;.4386,1.2564,0;-6.3847,-4.9902,0;-5.8329,-5.2451,0;-6.7394,-3.5384,0;-7.0637,-4.2608,0;-2.8861,-4.1131,0;-2.7293,-3.5169,0;-4.1368,-2.7756,0;-4.3757,-3.1145,0;-3.6157,-4.9794,0;-5.1241,-3.5869,0;-3.8611,-1.6762,0;-7.8405,.2777,0;-7.7373,1.2724,0;-8.2862,.8267,0;-2.9282,-8.0693,0;-3.8922,-8.3355,0;-3.1944,-7.1054,0;-4.1583,-7.3716,0;-6.4962,-.6524,0;-4.3495,2.0136,0;-2.1755,-1.7415,0;
Duplicates	DB16660
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16660.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16660.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16660.sdf