CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15305_p0 (12372)

Formula C₂₂H₂₃N₇O

MW 401.47

InChIKey ASKZRYGFUPSJPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.357

PSA 79.83

MR 122.272

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.42695

PM7_Total_Energy_ev -4607.73304

PM7_Electronic_Energy_ev -38807.24493

PM7_Dipole_Debye 7.30662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 417.19

PM7_COSMO_Volue_cubic_ang 471.21

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 3.175129005293954

OPENEYE_Name 7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one

SMILES c1c(nc2n1nc(cc2C)c3cc(=O)n4cc(ccc4n3)N5CCNC6(C5)CC6)C

Canonical_SMILES Cc1cn2c(n1)c(C)cc(n2)c1cc(=O)n2c(n1)ccc(c2)N1CCNC2(C1)CC2

InChI 1/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3

InChI_3D 1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3

AuxInfo 1/0/N:22,21,4,5,15,16,17,18,6,7,1,8,19,9,2,11,10,12,13,14,3,20,27,23,24,25,29,28,26,30/E:(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;;s3d6;d7;s4d8;s6s10;s5;s7;;s15;;s17;;s15s16s19;s2;s9;s2d3;s10d13;d12;s1s3s25;s17s20;s8s13s14;s11s18s19;d14;s1;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s27;/rC:-4.2081,-.5646,0;-4.8001,-1.3794,0;-3.2503,-1.883,0;3.4748,.0022,0;2.6038,-.4989,0;-1.5143,-1.883,0;0,1.0057,0;2.6012,1.5124,0;-2.3823,-2.3909,0;;3.4735,1.0079,0;-1.5143,-.8772,0;1.7371,0,0;.8679,1.5135,0;4.7,3.8826,0;5.7061,3.8895,0;6.077,1.5104,0;5.2116,1.0037,0;4.3381,2.5137,0;5.209,3.0149,0;-5.8001,-1.3795,0;-2.3823,-3.3909,0;-4.2081,-2.194,0;.8679,-.4978,0;-2.3823,-.3793,0;-3.2503,-.8759,0;6.0757,2.516,0;1.7358,1.0057,0;4.3394,1.5081,0;.8679,2.5135,0;-4.3626,-.0891,0;3.9078,-.2479,0;2.6037,-.9989,0;-1.0805,-2.1317,0;-.4337,1.2544,0;2.5999,2.0124,0;4.2314,3.7084,0;4.6098,4.3744,0;5.7896,4.3825,0;6.1771,3.7217,0;6.5691,1.5986,0;6.2501,1.0413,0;5.5345,.6219,0;4.8908,.6201,0;3.8457,2.4267,0;4.1673,2.9837,0;-5.8001,-1.8795,0;-5.8001,-.8795,0;-6.3001,-1.3795,0;-2.8823,-3.3909,0;-1.8823,-3.3909,0;-2.3822,-3.8909,0;6.5084,2.7665,0;

Duplicates DB15305_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p0.sdf

Formula	C₂₂H₂₃N₇O
MW	401.47
InChIKey	ASKZRYGFUPSJPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.357
PSA	79.83
MR	122.272
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.42695
PM7_Total_Energy_ev	-4607.73304
PM7_Electronic_Energy_ev	-38807.24493
PM7_Dipole_Debye	7.30662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	417.19
PM7_COSMO_Volue_cubic_ang	471.21
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	3.175129005293954
OPENEYE_Name	7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES	c1c(nc2n1nc(cc2C)c3cc(=O)n4cc(ccc4n3)N5CCNC6(C5)CC6)C
Canonical_SMILES	Cc1cn2c(n1)c(C)cc(n2)c1cc(=O)n2c(n1)ccc(c2)N1CCNC2(C1)CC2
InChI	1/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3
InChI_3D	1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3
AuxInfo	1/0/N:22,21,4,5,15,16,17,18,6,7,1,8,19,9,2,11,10,12,13,14,3,20,27,23,24,25,29,28,26,30/E:(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;;s3d6;d7;s4d8;s6s10;s5;s7;;s15;;s17;;s15s16s19;s2;s9;s2d3;s10d13;d12;s1s3s25;s17s20;s8s13s14;s11s18s19;d14;s1;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s27;/rC:-4.2081,-.5646,0;-4.8001,-1.3794,0;-3.2503,-1.883,0;3.4748,.0022,0;2.6038,-.4989,0;-1.5143,-1.883,0;0,1.0057,0;2.6012,1.5124,0;-2.3823,-2.3909,0;;3.4735,1.0079,0;-1.5143,-.8772,0;1.7371,0,0;.8679,1.5135,0;4.7,3.8826,0;5.7061,3.8895,0;6.077,1.5104,0;5.2116,1.0037,0;4.3381,2.5137,0;5.209,3.0149,0;-5.8001,-1.3795,0;-2.3823,-3.3909,0;-4.2081,-2.194,0;.8679,-.4978,0;-2.3823,-.3793,0;-3.2503,-.8759,0;6.0757,2.516,0;1.7358,1.0057,0;4.3394,1.5081,0;.8679,2.5135,0;-4.3626,-.0891,0;3.9078,-.2479,0;2.6037,-.9989,0;-1.0805,-2.1317,0;-.4337,1.2544,0;2.5999,2.0124,0;4.2314,3.7084,0;4.6098,4.3744,0;5.7896,4.3825,0;6.1771,3.7217,0;6.5691,1.5986,0;6.2501,1.0413,0;5.5345,.6219,0;4.8908,.6201,0;3.8457,2.4267,0;4.1673,2.9837,0;-5.8001,-1.8795,0;-5.8001,-.8795,0;-6.3001,-1.3795,0;-2.8823,-3.3909,0;-1.8823,-3.3909,0;-2.3822,-3.8909,0;6.5084,2.7665,0;
Duplicates	DB15305_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p0.sdf