CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15305_p7 (12373)

Formula C₂₂H₂₅N₇O

MW 403.49

InChIKey ASKZRYGFUPSJPN-UHFIEOQENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.7854

PSA 87.31

MR 124.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 463.76747

PM7_Total_Energy_ev -4620.35463

PM7_Electronic_Energy_ev -39509.13698

PM7_Dipole_Debye 10.63262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.284

PM7_LUMO_Energy_ev -6.284

PM7_COSMO_Area_square_ang 422.06

PM7_COSMO_Volue_cubic_ang 479

PM7_Electron_Affinity_ev 6.284

PM7_Ionization_Energy_ev 13.284

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -9.784

PM7_Electronigativity_ev 9.784

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 13.675236571428572

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

SMILES c1c([nH+]c2n1nc(cc2C)c3cc(=O)n4cc(ccc4n3)N5CC[NH2+]C6(C5)CC6)C

Canonical_SMILES Cc1cn2c([nH]1)c(C)cc(n2)c1cc(=O)n2c(n1)ccc(c2)N1CC[NH2+]C2(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/p+2/fC22H25N7O/h23-24H/q+2

InChI_3D 1S/C22H24N7O/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/h3-4,9-12,23-24H,5-8,13H2,1-2H3/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;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;7.0823,1.5051,0;6.5822,.632,0;5.2114,3.0111,0;4.3367,2.5109,0;5.2092,1.0035,0;6.0763,1.5016,0;-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;6.0812,2.5064,0;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;7.1674,1.9978,0;7.5527,1.3357,0;6.9663,.3119,0;6.2003,.3093,0;4.8914,3.3952,0;5.5339,3.3932,0;3.8443,2.4239,0;4.1666,2.9811,0;5.5297,.6197,0;4.887,.6211,0;-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;6.2537,2.9757,0;-4.3626,-2.6695,0;6.5733,2.4176,0;

Duplicates DB15305_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p7.sdf

Formula	C₂₂H₂₅N₇O
MW	403.49
InChIKey	ASKZRYGFUPSJPN-UHFIEOQENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.7854
PSA	87.31
MR	124.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	463.76747
PM7_Total_Energy_ev	-4620.35463
PM7_Electronic_Energy_ev	-39509.13698
PM7_Dipole_Debye	10.63262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.284
PM7_LUMO_Energy_ev	-6.284
PM7_COSMO_Area_square_ang	422.06
PM7_COSMO_Volue_cubic_ang	479
PM7_Electron_Affinity_ev	6.284
PM7_Ionization_Energy_ev	13.284
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-9.784
PM7_Electronigativity_ev	9.784
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	13.675236571428572
OPENEYE_Name	7-(7-aza-4-azoniaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-1-ium-6-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES	c1c([nH+]c2n1nc(cc2C)c3cc(=O)n4cc(ccc4n3)N5CC[NH2+]C6(C5)CC6)C
Canonical_SMILES	Cc1cn2c([nH]1)c(C)cc(n2)c1cc(=O)n2c(n1)ccc(c2)N1CC[NH2+]C2(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/p+2/fC22H25N7O/h23-24H/q+2
InChI_3D	1S/C22H24N7O/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/h3-4,9-12,23-24H,5-8,13H2,1-2H3/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;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;7.0823,1.5051,0;6.5822,.632,0;5.2114,3.0111,0;4.3367,2.5109,0;5.2092,1.0035,0;6.0763,1.5016,0;-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;6.0812,2.5064,0;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;7.1674,1.9978,0;7.5527,1.3357,0;6.9663,.3119,0;6.2003,.3093,0;4.8914,3.3952,0;5.5339,3.3932,0;3.8443,2.4239,0;4.1666,2.9811,0;5.5297,.6197,0;4.887,.6211,0;-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;6.2537,2.9757,0;-4.3626,-2.6695,0;6.5733,2.4176,0;
Duplicates	DB15305_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15305_p7.sdf