CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07124_p0_t0 (6493)

Formula C₂₂H₂₀N₆O

MW 384.44

InChIKey CCIACUJJBPSOHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 1.0148

PSA 97.58

MR 128.199

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.87892

PM7_Total_Energy_ev -4378.76374

PM7_Electronic_Energy_ev -38562.39079

PM7_Dipole_Debye 6.08393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -2.146

PM7_COSMO_Area_square_ang 358.15

PM7_COSMO_Volue_cubic_ang 464.72

PM7_Electron_Affinity_ev 2.146

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -5.6875

PM7_Electronigativity_ev 5.6875

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 4.566942856134406

OPENEYE_Name (2~{S})-1-(6~{H}-indol-3-yl)-3-[[5-(7~{H}-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridyl]oxy]propan-2-amine

SMILES c1c(cncc1OCC(CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4

Canonical_SMILES N[C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)C1=NCC2=NN=CC2=C1

InChI 1/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2

InChI_3D 1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1

AuxInfo 1/0/N:8,18,6,9,20,1,7,2,11,10,3,19,21,15,4,14,22,5,13,16,12,17,28,23,24,26,25,27,29/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;;d6;;;;s4s7;s6;d7s10;s11d13;d9s13;s14;s8s9;s17;s15;;s20s21;d2s3;d11s16;d10;d12s19;d17s25;s22;s5s21;s1;s2;s3;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;/rC:3.5681,-5.8114,0;1.9186,-6.3499,0;2.277,-4.6523,0;2.9022,-6.5575,0;3.2605,-4.8599,0;.868,-.4978,0;4.1988,-7.7111,0;;.868,1.5138,0;5.4238,-9.0792,0;3.2858,.5023,0;3.2139,-7.5077,0;1.736,-.0012,0;4.5039,-8.6693,0;2.6938,-.3125,0;1.736,1.0058,0;3.83,-9.4177,0;0,1.0058,0;2.8527,-9.2059,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;1.6011,-5.3962,0;2.6938,1.3169,0;5.3186,-10.0807,0;2.5408,-8.2551,0;4.3334,-10.29,0;4.2628,-1.9057,0;3.9297,-4.1168,0;4.0573,-5.9147,0;1.5857,-6.7229,0;2.1232,-4.1765,0;.8677,-.9978,0;4.5334,-7.3395,0;-.4327,-.2506,0;.868,2.0138,0;5.8568,-8.8292,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;2.8344,-9.7056,0;2.3576,-9.2757,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;4.6344,-2.2403,0;4.3668,-1.4166,0;

Duplicates DB07124_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t0.sdf

Formula	C₂₂H₂₀N₆O
MW	384.44
InChIKey	CCIACUJJBPSOHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	1.0148
PSA	97.58
MR	128.199
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.87892
PM7_Total_Energy_ev	-4378.76374
PM7_Electronic_Energy_ev	-38562.39079
PM7_Dipole_Debye	6.08393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-2.146
PM7_COSMO_Area_square_ang	358.15
PM7_COSMO_Volue_cubic_ang	464.72
PM7_Electron_Affinity_ev	2.146
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-5.6875
PM7_Electronigativity_ev	5.6875
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	4.566942856134406
OPENEYE_Name	(2~{S})-1-(6~{H}-indol-3-yl)-3-[[5-(7~{H}-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridyl]oxy]propan-2-amine
SMILES	c1c(cncc1OCC(CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4
Canonical_SMILES	N[C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)C1=NCC2=NN=CC2=C1
InChI	1/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2
InChI_3D	1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1
AuxInfo	1/0/N:8,18,6,9,20,1,7,2,11,10,3,19,21,15,4,14,22,5,13,16,12,17,28,23,24,26,25,27,29/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;;d6;;;;s4s7;s6;d7s10;s11d13;d9s13;s14;s8s9;s17;s15;;s20s21;d2s3;d11s16;d10;d12s19;d17s25;s22;s5s21;s1;s2;s3;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;/rC:3.5681,-5.8114,0;1.9186,-6.3499,0;2.277,-4.6523,0;2.9022,-6.5575,0;3.2605,-4.8599,0;.868,-.4978,0;4.1988,-7.7111,0;;.868,1.5138,0;5.4238,-9.0792,0;3.2858,.5023,0;3.2139,-7.5077,0;1.736,-.0012,0;4.5039,-8.6693,0;2.6938,-.3125,0;1.736,1.0058,0;3.83,-9.4177,0;0,1.0058,0;2.8527,-9.2059,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;1.6011,-5.3962,0;2.6938,1.3169,0;5.3186,-10.0807,0;2.5408,-8.2551,0;4.3334,-10.29,0;4.2628,-1.9057,0;3.9297,-4.1168,0;4.0573,-5.9147,0;1.5857,-6.7229,0;2.1232,-4.1765,0;.8677,-.9978,0;4.5334,-7.3395,0;-.4327,-.2506,0;.868,2.0138,0;5.8568,-8.8292,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;2.8344,-9.7056,0;2.3576,-9.2757,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;4.6344,-2.2403,0;4.3668,-1.4166,0;
Duplicates	DB07124_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t0.sdf