CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05575 (5507)

Formula C₂₂H₂₃N₅O

MW 373.46

InChIKey RAHBGWKEPAQNFF-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.3281

PSA 78.94

MR 114.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.69614

PM7_Total_Energy_ev -4238.56881

PM7_Electronic_Energy_ev -36072.38368

PM7_Dipole_Debye 1.64248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 387.52

PM7_COSMO_Volue_cubic_ang 458.56

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 2.636435213204952

OPENEYE_Name ~{N}-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide

SMILES c1cc(c(nc1)NCc2ccncc2)C(=O)Nc3ccc4c(c3)NCC4(C)C

Canonical_SMILES O=C(c1cccnc1NCc1ccncc1)Nc1ccc2c(c1)NCC2(C)C

InChI 1/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

AuxInfo 1/1/N:20,21,1,2,4,3,5,6,8,9,10,7,22,18,13,15,11,12,14,16,17,19,23,24,27,25,26,28/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;s6;s2;s3;s5d6;s7d12;s4d7;d11;s11;;s12s18;s19;s19;s13;s9d10;d8s16;s14s18;s15s17;s16s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:-3.4693,2.9994,0;-2.6039,2.4981,0;.868,-.4978,0;;-6.0593,-.5148,0;-5.1851,-2.0135,0;.868,1.5138,0;-4.3391,2.4955,0;-6.9275,-1.0213,0;-6.0534,-2.52,0;-2.5995,1.4981,0;1.736,-.0012,0;-5.1924,-1.0135,0;1.736,1.0058,0;0,1.0058,0;-3.4693,.9942,0;-1.732,1.0007,0;3.2858,.5023,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.287,-1.226,0;-4.3287,-.5096,0;-6.929,-2.0264,0;-4.3435,1.4903,0;2.6938,1.3169,0;-.8675,1.5032,0;-3.4649,-.0058,0;-1.7291,.0007,0;-3.4693,3.4994,0;-2.1713,2.7488,0;.8677,-.9978,0;-.4327,-.2506,0;-6.0608,-.0148,0;-4.7506,-2.2609,0;.868,2.0138,0;-4.7717,2.7461,0;-7.3609,-.7719,0;-6.0497,-3.0199,0;3.6573,.8369,0;3.6574,.1677,0;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;2.7438,-1.4294,0;1.8302,-1.0226,0;2.0836,-1.6828,0;-4.0767,-.9415,0;-4.5806,-.0777,0;2.8483,1.7924,0;-.869,2.0032,0;-3.0307,-.2538,0;

Duplicates DB05575

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05575.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05575.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05575.sdf

Formula	C₂₂H₂₃N₅O
MW	373.46
InChIKey	RAHBGWKEPAQNFF-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.3281
PSA	78.94
MR	114.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.69614
PM7_Total_Energy_ev	-4238.56881
PM7_Electronic_Energy_ev	-36072.38368
PM7_Dipole_Debye	1.64248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	387.52
PM7_COSMO_Volue_cubic_ang	458.56
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	2.636435213204952
OPENEYE_Name	~{N}-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide
SMILES	c1cc(c(nc1)NCc2ccncc2)C(=O)Nc3ccc4c(c3)NCC4(C)C
Canonical_SMILES	O=C(c1cccnc1NCc1ccncc1)Nc1ccc2c(c1)NCC2(C)C
InChI	1/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
AuxInfo	1/1/N:20,21,1,2,4,3,5,6,8,9,10,7,22,18,13,15,11,12,14,16,17,19,23,24,27,25,26,28/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;s6;s2;s3;s5d6;s7d12;s4d7;d11;s11;;s12s18;s19;s19;s13;s9d10;d8s16;s14s18;s15s17;s16s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:-3.4693,2.9994,0;-2.6039,2.4981,0;.868,-.4978,0;;-6.0593,-.5148,0;-5.1851,-2.0135,0;.868,1.5138,0;-4.3391,2.4955,0;-6.9275,-1.0213,0;-6.0534,-2.52,0;-2.5995,1.4981,0;1.736,-.0012,0;-5.1924,-1.0135,0;1.736,1.0058,0;0,1.0058,0;-3.4693,.9942,0;-1.732,1.0007,0;3.2858,.5023,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.287,-1.226,0;-4.3287,-.5096,0;-6.929,-2.0264,0;-4.3435,1.4903,0;2.6938,1.3169,0;-.8675,1.5032,0;-3.4649,-.0058,0;-1.7291,.0007,0;-3.4693,3.4994,0;-2.1713,2.7488,0;.8677,-.9978,0;-.4327,-.2506,0;-6.0608,-.0148,0;-4.7506,-2.2609,0;.868,2.0138,0;-4.7717,2.7461,0;-7.3609,-.7719,0;-6.0497,-3.0199,0;3.6573,.8369,0;3.6574,.1677,0;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;2.7438,-1.4294,0;1.8302,-1.0226,0;2.0836,-1.6828,0;-4.0767,-.9415,0;-4.5806,-.0777,0;2.8483,1.7924,0;-.869,2.0032,0;-3.0307,-.2538,0;
Duplicates	DB05575
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05575.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05575.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05575.sdf