CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13093_p7 (10856)

Formula C₂₃H₂₄N₇O₃

MW 446.49

InChIKey DZFZXPPHBWCXPQ-IHKKCSQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.8329

PSA 118.34

MR 123.472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.38877

PM7_Total_Energy_ev -5328.17898

PM7_Electronic_Energy_ev -45900.93174

PM7_Dipole_Debye 16.1314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -4.827

PM7_COSMO_Area_square_ang 468.46

PM7_COSMO_Volue_cubic_ang 520.42

PM7_Electron_Affinity_ev 4.827

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 6.336

PM7_Global_Hardness_ev 3.168

PM7_Global_Softness_ev 0.31565656565656564

PM7_Chemical_Potential_ev -7.995

PM7_Electronigativity_ev 7.995

PM7_Back_Donation_Energy_ev -0.792

PM7_Electrophilicity_ev 10.088387784090909

OPENEYE_Name ~{N}-[5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-1-ium-6-yl]oxy-2-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carboxamide

SMILES c1cc(cc(c1C)NC(=O)c2cc(nn2C)C)Oc3ccc4[nH+]c(cn4n3)NC(=O)C5CC5

Canonical_SMILES Cc1cc(n(n1)C)C(=O)Nc1cc(ccc1C)Oc1ccc2n(n1)cc([nH]2)NC(=O)C1CC1

InChI 1/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)/p+1/fC23H24N7O3/h24-26H/q+1

InChI_3D 1S/C23H24N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15,25H,5-6H2,1-3H3,(H,24,32)(H,26,31)

AuxInfo 1/1/N:21,22,23,1,18,19,2,13,14,4,3,5,6,10,20,8,7,9,11,12,15,17,16,29,25,30,24,26,28,27,32,31,33/E:(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;s4;d5;;s12;d13;s14;s9;;;s18;s17s18s19;s6;s10;;d10;s11d12;d15;s5s12s26;s9s23s24;s7s16;s11s17;d16;d17;s8s15;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s30;s25;/rC:-4.1261,-.6314,0;-3.2548,-1.1328,0;-2.3894,.371,0;-3.2144,3.9602,0;2.6938,-1.3184,0;-4.1246,.3686,0;-3.2607,.8724,0;-2.3821,-.6341,0;-2.4018,3.3748,0;-2.9068,4.9116,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.3989,2.3748,0;4.7857,.3625,0;5.9604,1.3491,0;6.7267,.7067,0;5.7857,.3626,0;-4.9913,.8674,0;-3.4982,5.718,0;-.6406,3.6584,0;-1.9064,4.9191,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-1.5925,3.9649,0;-3.2635,1.8724,0;4.2858,-.5035,0;-1.5315,1.8773,0;4.2857,1.2285,0;-.8653,-1.507,0;-4.5591,-.8814,0;-3.2556,-1.6328,0;-1.9575,.6229,0;-3.6895,3.8044,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;5.873,-.1298,0;-4.7419,1.3008,0;-5.2407,.434,0;-5.4246,1.1168,0;-3.9013,5.4223,0;-3.095,6.0137,0;-3.7939,6.1212,0;-.4873,4.1343,0;-.7938,3.1824,0;-.1646,3.5051,0;-3.6972,2.1211,0;4.5358,-.9365,0;2.8483,.7865,0;

Duplicates DB13093_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13093_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13093_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13093_p7.sdf

Formula	C₂₃H₂₄N₇O₃
MW	446.49
InChIKey	DZFZXPPHBWCXPQ-IHKKCSQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.8329
PSA	118.34
MR	123.472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.38877
PM7_Total_Energy_ev	-5328.17898
PM7_Electronic_Energy_ev	-45900.93174
PM7_Dipole_Debye	16.1314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-4.827
PM7_COSMO_Area_square_ang	468.46
PM7_COSMO_Volue_cubic_ang	520.42
PM7_Electron_Affinity_ev	4.827
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	6.336
PM7_Global_Hardness_ev	3.168
PM7_Global_Softness_ev	0.31565656565656564
PM7_Chemical_Potential_ev	-7.995
PM7_Electronigativity_ev	7.995
PM7_Back_Donation_Energy_ev	-0.792
PM7_Electrophilicity_ev	10.088387784090909
OPENEYE_Name	~{N}-[5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-1-ium-6-yl]oxy-2-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carboxamide
SMILES	c1cc(cc(c1C)NC(=O)c2cc(nn2C)C)Oc3ccc4[nH+]c(cn4n3)NC(=O)C5CC5
Canonical_SMILES	Cc1cc(n(n1)C)C(=O)Nc1cc(ccc1C)Oc1ccc2n(n1)cc([nH]2)NC(=O)C1CC1
InChI	1/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)/p+1/fC23H24N7O3/h24-26H/q+1
InChI_3D	1S/C23H24N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15,25H,5-6H2,1-3H3,(H,24,32)(H,26,31)
AuxInfo	1/1/N:21,22,23,1,18,19,2,13,14,4,3,5,6,10,20,8,7,9,11,12,15,17,16,29,25,30,24,26,28,27,32,31,33/E:(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;s4;d5;;s12;d13;s14;s9;;;s18;s17s18s19;s6;s10;;d10;s11d12;d15;s5s12s26;s9s23s24;s7s16;s11s17;d16;d17;s8s15;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s30;s25;/rC:-4.1261,-.6314,0;-3.2548,-1.1328,0;-2.3894,.371,0;-3.2144,3.9602,0;2.6938,-1.3184,0;-4.1246,.3686,0;-3.2607,.8724,0;-2.3821,-.6341,0;-2.4018,3.3748,0;-2.9068,4.9116,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.3989,2.3748,0;4.7857,.3625,0;5.9604,1.3491,0;6.7267,.7067,0;5.7857,.3626,0;-4.9913,.8674,0;-3.4982,5.718,0;-.6406,3.6584,0;-1.9064,4.9191,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-1.5925,3.9649,0;-3.2635,1.8724,0;4.2858,-.5035,0;-1.5315,1.8773,0;4.2857,1.2285,0;-.8653,-1.507,0;-4.5591,-.8814,0;-3.2556,-1.6328,0;-1.9575,.6229,0;-3.6895,3.8044,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;5.873,-.1298,0;-4.7419,1.3008,0;-5.2407,.434,0;-5.4246,1.1168,0;-3.9013,5.4223,0;-3.095,6.0137,0;-3.7939,6.1212,0;-.4873,4.1343,0;-.7938,3.1824,0;-.1646,3.5051,0;-3.6972,2.1211,0;4.5358,-.9365,0;2.8483,.7865,0;
Duplicates	DB13093_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13093_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13093_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13093_p7.sdf