CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12432_p0_t1 (10194)

Formula C₂₂H₂₅N₆O

MW 389.48

InChIKey XDJCLCLBSGGNKS-PPTDIHOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.0318

PSA 83.92

MR 117.9

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.99061

PM7_Total_Energy_ev -4443.40085

PM7_Electronic_Energy_ev -38300.45968

PM7_Dipole_Debye 18.20722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.98

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 421.29

PM7_COSMO_Volue_cubic_ang 470.52

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 10.98

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -7.3235

PM7_Electronigativity_ev 7.3235

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 7.334015075892247

OPENEYE_Name 3-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-5-(1~{H}-1,2,4-triazol-5-yl)-1~{H}-indazole

SMILES c1cc(cc(c1)OCC[NH+]2CCCCC2)c3c4cc(ccc4[nH]n3)c5ncn[nH]5

Canonical_SMILES C1CC[NH+](CC1)CCOc1cccc(c1)c1n[nH]c2c1cc(cc2)c1[nH]ncn1

InChI 1/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)/p+1/fC22H25N6O/h25,27-28H/q+1

InChI_3D 1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)/p+1

AuxInfo 1/1/N:16,17,18,1,2,5,3,4,19,20,21,22,7,6,8,11,10,13,9,12,14,15,23,24,26,25,27,28,29/E:(2,3)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s3d6;s2d7;s4d9;d5s7;s9s11;s10;;s16;s16;s17;s18;;s21;s8d15;d8;d14;s12s25;s15s24;s19s20s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;0,1.0058,0;.868,1.5137,0;3.6222,-3.1708,0;.868,-.4979,0;2.3312,-2.0116,0;-2.4475,-.8379,0;1.736,-.0013,0;;3.0028,-1.2637,0;1.736,1.0058,0;2.6375,-2.969,0;2.6938,-.3126,0;-.8653,-.5012,0;2.3791,-9.1415,0;1.7616,-8.3549,0;3.3699,-9.0057,0;2.1386,-7.4231,0;3.7469,-8.0739,0;2.5901,-5.6143,0;2.2798,-4.6637,0;-1.7781,-.093,0;-1.948,-1.706,0;3.2858,.5022,0;2.6938,1.3168,0;-.9655,-1.4966,0;3.1332,-7.2779,0;1.9694,-3.713,0;4.7831,-2.5254,0;4.3147,-1.101,0;-.4337,1.2545,0;.868,2.0137,0;3.7788,-3.6456,0;.8677,-.9979,0;1.8423,-1.9069,0;-2.9448,-.7856,0;2.5329,-9.6172,0;1.9377,-9.3764,0;1.4275,-8.7269,0;1.3374,-8.0901,0;3.8588,-9.1104,0;3.3512,-9.5054,0;1.6494,-7.3198,0;2.1544,-6.9233,0;4.0832,-7.7039,0;4.1703,-8.34,0;3.0654,-5.4591,0;2.1148,-5.7695,0;1.8045,-4.8188,0;2.7551,-4.5085,0;2.8483,1.7923,0;-.5931,-1.8302,0;3.5753,-7.0443,0;

Duplicates DB12432_p0_t1;DB12432_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t1.sdf

Formula	C₂₂H₂₅N₆O
MW	389.48
InChIKey	XDJCLCLBSGGNKS-PPTDIHOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.0318
PSA	83.92
MR	117.9
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.99061
PM7_Total_Energy_ev	-4443.40085
PM7_Electronic_Energy_ev	-38300.45968
PM7_Dipole_Debye	18.20722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.98
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	421.29
PM7_COSMO_Volue_cubic_ang	470.52
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	10.98
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-7.3235
PM7_Electronigativity_ev	7.3235
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	7.334015075892247
OPENEYE_Name	3-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-5-(1~{H}-1,2,4-triazol-5-yl)-1~{H}-indazole
SMILES	c1cc(cc(c1)OCC[NH+]2CCCCC2)c3c4cc(ccc4[nH]n3)c5ncn[nH]5
Canonical_SMILES	C1CC[NH+](CC1)CCOc1cccc(c1)c1n[nH]c2c1cc(cc2)c1[nH]ncn1
InChI	1/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)/p+1/fC22H25N6O/h25,27-28H/q+1
InChI_3D	1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)/p+1
AuxInfo	1/1/N:16,17,18,1,2,5,3,4,19,20,21,22,7,6,8,11,10,13,9,12,14,15,23,24,26,25,27,28,29/E:(2,3)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s3d6;s2d7;s4d9;d5s7;s9s11;s10;;s16;s16;s17;s18;;s21;s8d15;d8;d14;s12s25;s15s24;s19s20s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;0,1.0058,0;.868,1.5137,0;3.6222,-3.1708,0;.868,-.4979,0;2.3312,-2.0116,0;-2.4475,-.8379,0;1.736,-.0013,0;;3.0028,-1.2637,0;1.736,1.0058,0;2.6375,-2.969,0;2.6938,-.3126,0;-.8653,-.5012,0;2.3791,-9.1415,0;1.7616,-8.3549,0;3.3699,-9.0057,0;2.1386,-7.4231,0;3.7469,-8.0739,0;2.5901,-5.6143,0;2.2798,-4.6637,0;-1.7781,-.093,0;-1.948,-1.706,0;3.2858,.5022,0;2.6938,1.3168,0;-.9655,-1.4966,0;3.1332,-7.2779,0;1.9694,-3.713,0;4.7831,-2.5254,0;4.3147,-1.101,0;-.4337,1.2545,0;.868,2.0137,0;3.7788,-3.6456,0;.8677,-.9979,0;1.8423,-1.9069,0;-2.9448,-.7856,0;2.5329,-9.6172,0;1.9377,-9.3764,0;1.4275,-8.7269,0;1.3374,-8.0901,0;3.8588,-9.1104,0;3.3512,-9.5054,0;1.6494,-7.3198,0;2.1544,-6.9233,0;4.0832,-7.7039,0;4.1703,-8.34,0;3.0654,-5.4591,0;2.1148,-5.7695,0;1.8045,-4.8188,0;2.7551,-4.5085,0;2.8483,1.7923,0;-.5931,-1.8302,0;3.5753,-7.0443,0;
Duplicates	DB12432_p0_t1;DB12432_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t1.sdf