CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12611_p0_t0 (10381)

Formula C₂₂H₂₅N₇O₂

MW 419.49

InChIKey NDEXUOWTGYUVGA-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.4243

PSA 134.48

MR 120.451

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.10823

PM7_Total_Energy_ev -4932.36028

PM7_Electronic_Energy_ev -42042.17336

PM7_Dipole_Debye 7.36585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.25

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 428.77

PM7_COSMO_Volue_cubic_ang 486.5

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.25

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 2.889399404843344

OPENEYE_Name (2~{R})-2-amino-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide

SMILES c1c2c3c(c([nH]c3cc1NC(=O)C(C4CCCCC4)N)c5cnn(c5)C)C=NNC2=O

Canonical_SMILES Cn1ncc(c1)c1[nH]c2c3c1cn[nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)N

InChI 1/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/f/h26,28H

InChI_3D 1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1

AuxInfo 1/1/N:21,15,16,17,18,19,1,2,3,12,4,20,6,10,7,8,9,5,22,11,13,14,28,24,23,29,25,27,26,30,31/E:(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3d4;d1s5;s5;s2d5;s1d2;s6d8;s8;s7;;;s15;s15;s16;s17;s18s19;;s14s20;d3;d12;s9s11;s4s21s23;s13s24;s22;s10s14;d13;d14;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s27;s28;s28;s29;/rC:-2.919,-3.1575,0;-1.1967,-3.3408,0;-.3065,.9518,0;1.0015,0,0;-1.8991,-1.7576,0;;-2.8132,-2.1631,0;-1.5888,-.8069,0;-1.0909,-2.3464,0;-2.1108,-3.7464,0;-.5888,-.8082,0;-2.245,.0108,0;-3.7002,-1.7013,0;-1.4084,-5.3296,0;-3.1501,-9.4559,0;-3.3917,-8.4855,0;-2.1906,-9.7375,0;-2.6663,-7.7896,0;-1.4652,-9.0416,0;-1.6994,-8.0641,0;2.2648,1.2595,0;-1.5142,-6.324,0;.5008,1.5426,0;-3.2445,.0421,0;-.2811,-1.7597,0;1.3133,.9518,0;-3.8921,-.7199,0;-.5198,-6.4298,0;-2.2166,-4.7407,0;-4.5011,-2.3001,0;-.4943,-4.924,0;-3.3761,-3.3603,0;-.7926,-3.6352,0;-.7821,1.1061,0;1.2949,-.4049,0;-2.0141,.4543,0;-3.2045,-9.953,0;-3.649,-9.4897,0;-3.8487,-8.6883,0;-3.6703,-8.0703,0;-1.7873,-10.0331,0;-2.4121,-10.1858,0;-3.0705,-7.4952,0;-2.4474,-7.3401,0;-1.007,-8.8415,0;-1.1878,-9.4576,0;-1.2004,-8.0319,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-2.0114,-6.271,0;.1942,-1.9148,0;-4.3759,-.5935,0;-.2254,-6.0257,0;-.317,-6.8868,0;-2.6737,-4.9435,0;

Duplicates DB12611_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p0_t0.sdf

Formula	C₂₂H₂₅N₇O₂
MW	419.49
InChIKey	NDEXUOWTGYUVGA-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.4243
PSA	134.48
MR	120.451
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.10823
PM7_Total_Energy_ev	-4932.36028
PM7_Electronic_Energy_ev	-42042.17336
PM7_Dipole_Debye	7.36585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.25
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	428.77
PM7_COSMO_Volue_cubic_ang	486.5
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.25
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	2.889399404843344
OPENEYE_Name	(2~{R})-2-amino-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide
SMILES	c1c2c3c(c([nH]c3cc1NC(=O)C(C4CCCCC4)N)c5cnn(c5)C)C=NNC2=O
Canonical_SMILES	Cn1ncc(c1)c1[nH]c2c3c1cn[nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)N
InChI	1/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/f/h26,28H
InChI_3D	1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
AuxInfo	1/1/N:21,15,16,17,18,19,1,2,3,12,4,20,6,10,7,8,9,5,22,11,13,14,28,24,23,29,25,27,26,30,31/E:(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3d4;d1s5;s5;s2d5;s1d2;s6d8;s8;s7;;;s15;s15;s16;s17;s18s19;;s14s20;d3;d12;s9s11;s4s21s23;s13s24;s22;s10s14;d13;d14;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s27;s28;s28;s29;/rC:-2.919,-3.1575,0;-1.1967,-3.3408,0;-.3065,.9518,0;1.0015,0,0;-1.8991,-1.7576,0;;-2.8132,-2.1631,0;-1.5888,-.8069,0;-1.0909,-2.3464,0;-2.1108,-3.7464,0;-.5888,-.8082,0;-2.245,.0108,0;-3.7002,-1.7013,0;-1.4084,-5.3296,0;-3.1501,-9.4559,0;-3.3917,-8.4855,0;-2.1906,-9.7375,0;-2.6663,-7.7896,0;-1.4652,-9.0416,0;-1.6994,-8.0641,0;2.2648,1.2595,0;-1.5142,-6.324,0;.5008,1.5426,0;-3.2445,.0421,0;-.2811,-1.7597,0;1.3133,.9518,0;-3.8921,-.7199,0;-.5198,-6.4298,0;-2.2166,-4.7407,0;-4.5011,-2.3001,0;-.4943,-4.924,0;-3.3761,-3.3603,0;-.7926,-3.6352,0;-.7821,1.1061,0;1.2949,-.4049,0;-2.0141,.4543,0;-3.2045,-9.953,0;-3.649,-9.4897,0;-3.8487,-8.6883,0;-3.6703,-8.0703,0;-1.7873,-10.0331,0;-2.4121,-10.1858,0;-3.0705,-7.4952,0;-2.4474,-7.3401,0;-1.007,-8.8415,0;-1.1878,-9.4576,0;-1.2004,-8.0319,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-2.0114,-6.271,0;.1942,-1.9148,0;-4.3759,-.5935,0;-.2254,-6.0257,0;-.317,-6.8868,0;-2.6737,-4.9435,0;
Duplicates	DB12611_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p0_t0.sdf