CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07124_p0_t1 (6494)

Formula C₂₂H₂₁N₆O

MW 385.45

InChIKey MLWXHUDHPKVYFQ-WINHMNLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.0597

PSA 103.69

MR 117.008

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.94699

PM7_Total_Energy_ev -4387.34255

PM7_Electronic_Energy_ev -36516.62863

PM7_Dipole_Debye 14.54114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.18

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 390.03

PM7_COSMO_Volue_cubic_ang 447.46

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 11.18

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -7.4955

PM7_Electronigativity_ev 7.4955

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 7.62417156330574

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

SMILES c1c2cn[nH]c2cnc1c3cc(cnc3)OCC(CC4=C5C=CCC=C5N=C4)[NH3+]

Canonical_SMILES [NH3+][C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)c1ncc2c(c1)cn[nH]2

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/h1,3-4,6-12,17H,2,5,13,23H2,(H,27,28)/p+1/fC22H21N6O/h23,28H/q+1

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/h1,3-4,6-12,17H,2,5,13,23H2,(H,27,28)/p+1/t17-/m0/s1

AuxInfo 1/1/N:13,19,12,14,20,2,1,4,15,3,6,5,21,17,8,7,22,10,16,18,11,9,28,23,26,24,25,27,29/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;d5s7;s2d6;s1s8;;d12;;;s12;s15d16;d14s16;s13s14;s17;;s20s21;d4s6;s5d11;d3;d15s18;s9s25;s22;s10s21;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s27;s28;s28;s28;/rC:.868,.5079,0;-.8718,1.4975,0;2.6938,.311,0;-1.7373,-.0064,0;.868,-1.5037,0;-2.607,1.4949,0;1.736,0,0;-.8675,.4975,0;1.736,-1.0071,0;-1.7372,1.9988,0;;2.9597,3.6393,0;3.9378,3.4284,0;4.3058,5.1342,0;1.8322,6.0004,0;2.647,4.5892,0;1.7269,4.9988,0;3.3208,5.3375,0;4.6109,4.1759,0;.8609,4.4988,0;-.8712,3.4988,0;-.0051,3.9988,0;-2.6114,.4898,0;0,-1.0058,0;3.2858,-.5036,0;2.8172,6.2096,0;2.6938,-1.3184,0;.4949,3.1328,0;-1.7372,2.9988,0;.868,1.0079,0;-.4392,1.7481,0;2.8483,.7865,0;-1.7351,-.5064,0;.8677,-2.0037,0;-3.0396,1.7455,0;2.6253,3.2676,0;4.0916,2.9527,0;4.6404,5.5058,0;1.4607,6.335,0;4.9179,3.7812,0;5.0533,4.4088,0;.6109,4.9318,0;1.1109,4.0658,0;-1.1212,3.9318,0;-.6212,3.0658,0;-.2551,4.4318,0;2.8483,-1.7939,0;.0619,2.8828,0;.9279,3.3828,0;.7449,2.6997,0;

Duplicates DB07124_p0_t1;DB07124_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t1.sdf

Formula	C₂₂H₂₁N₆O
MW	385.45
InChIKey	MLWXHUDHPKVYFQ-WINHMNLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.0597
PSA	103.69
MR	117.008
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.94699
PM7_Total_Energy_ev	-4387.34255
PM7_Electronic_Energy_ev	-36516.62863
PM7_Dipole_Debye	14.54114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.18
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	390.03
PM7_COSMO_Volue_cubic_ang	447.46
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	11.18
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-7.4955
PM7_Electronigativity_ev	7.4955
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	7.62417156330574
OPENEYE_Name	[(1~{S})-1-(6~{H}-indol-3-ylmethyl)-2-[[5-(1~{H}-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1c2cn[nH]c2cnc1c3cc(cnc3)OCC(CC4=C5C=CCC=C5N=C4)[NH3+]
Canonical_SMILES	[NH3+][C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)c1ncc2c(c1)cn[nH]2
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/h1,3-4,6-12,17H,2,5,13,23H2,(H,27,28)/p+1/fC22H21N6O/h23,28H/q+1
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/h1,3-4,6-12,17H,2,5,13,23H2,(H,27,28)/p+1/t17-/m0/s1
AuxInfo	1/1/N:13,19,12,14,20,2,1,4,15,3,6,5,21,17,8,7,22,10,16,18,11,9,28,23,26,24,25,27,29/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;d5s7;s2d6;s1s8;;d12;;;s12;s15d16;d14s16;s13s14;s17;;s20s21;d4s6;s5d11;d3;d15s18;s9s25;s22;s10s21;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s27;s28;s28;s28;/rC:.868,.5079,0;-.8718,1.4975,0;2.6938,.311,0;-1.7373,-.0064,0;.868,-1.5037,0;-2.607,1.4949,0;1.736,0,0;-.8675,.4975,0;1.736,-1.0071,0;-1.7372,1.9988,0;;2.9597,3.6393,0;3.9378,3.4284,0;4.3058,5.1342,0;1.8322,6.0004,0;2.647,4.5892,0;1.7269,4.9988,0;3.3208,5.3375,0;4.6109,4.1759,0;.8609,4.4988,0;-.8712,3.4988,0;-.0051,3.9988,0;-2.6114,.4898,0;0,-1.0058,0;3.2858,-.5036,0;2.8172,6.2096,0;2.6938,-1.3184,0;.4949,3.1328,0;-1.7372,2.9988,0;.868,1.0079,0;-.4392,1.7481,0;2.8483,.7865,0;-1.7351,-.5064,0;.8677,-2.0037,0;-3.0396,1.7455,0;2.6253,3.2676,0;4.0916,2.9527,0;4.6404,5.5058,0;1.4607,6.335,0;4.9179,3.7812,0;5.0533,4.4088,0;.6109,4.9318,0;1.1109,4.0658,0;-1.1212,3.9318,0;-.6212,3.0658,0;-.2551,4.4318,0;2.8483,-1.7939,0;.0619,2.8828,0;.9279,3.3828,0;.7449,2.6997,0;
Duplicates	DB07124_p0_t1;DB07124_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p0_t1.sdf