CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12432_p0_t0 (10193)

Formula C₂₂H₂₄N₆O

MW 388.47

InChIKey XDJCLCLBSGGNKS-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.8176

PSA 82.72

MR 116.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.70541

PM7_Total_Energy_ev -4435.91694

PM7_Electronic_Energy_ev -37762.63959

PM7_Dipole_Debye 5.18398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 410.41

PM7_COSMO_Volue_cubic_ang 468.5

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.7702185119349925

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

SMILES c1cc(cc(c1)OCCN2CCCCC2)c3c4cc(ccc4[nH]n3)c5nc[nH]n5

Canonical_SMILES C1CCN(CC1)CCOc1cccc(c1)c1n[nH]c2c1cc(cc2)c1nc[nH]n1

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)/f/h24-25H

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)

AuxInfo 1/1/N:16,17,18,1,2,5,3,4,19,20,21,22,7,6,8,11,10,13,9,12,14,15,23,26,27,24,25,28,29/E:(2,3)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s3d6;s2d7;s4d9;d5s7;s9s11;s10;;s16;s16;s17;s18;;s21;d8s15;d14;d15;s8s25;s12s24;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;/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;-1.9455,-1.7054,0;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;3.5244,-8.476,0;2.5453,-8.2723,0;4.1947,-7.7339,0;2.2334,-7.3168,0;3.8827,-6.7783,0;2.5901,-5.6143,0;2.2798,-4.6637,0;-.9674,-1.4975,0;3.2858,.5022,0;-1.7804,-.094,0;-2.4509,-.8421,0;2.6938,1.3168,0;2.9005,-6.5649,0;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;-2.1475,-2.1628,0;3.9485,-8.7408,0;3.3382,-8.9401,0;2.5296,-8.7721,0;2.0504,-8.3431,0;4.636,-7.4989,0;4.5023,-8.128,0;1.7927,-7.553,0;1.9234,-6.9244,0;3.9014,-6.2787,0;4.3779,-6.709,0;3.0654,-5.4591,0;2.1148,-5.7695,0;1.8045,-4.8188,0;2.7551,-4.5085,0;-2.9484,-.7919,0;2.8483,1.7923,0;

Duplicates DB12432_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t0.sdf

Formula	C₂₂H₂₄N₆O
MW	388.47
InChIKey	XDJCLCLBSGGNKS-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.8176
PSA	82.72
MR	116.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.70541
PM7_Total_Energy_ev	-4435.91694
PM7_Electronic_Energy_ev	-37762.63959
PM7_Dipole_Debye	5.18398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	410.41
PM7_COSMO_Volue_cubic_ang	468.5
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.7702185119349925
OPENEYE_Name	3-[3-[2-(1-piperidyl)ethoxy]phenyl]-5-(1~{H}-1,2,4-triazol-3-yl)-1~{H}-indazole
SMILES	c1cc(cc(c1)OCCN2CCCCC2)c3c4cc(ccc4[nH]n3)c5nc[nH]n5
Canonical_SMILES	C1CCN(CC1)CCOc1cccc(c1)c1n[nH]c2c1cc(cc2)c1nc[nH]n1
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)/f/h24-25H
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)
AuxInfo	1/1/N:16,17,18,1,2,5,3,4,19,20,21,22,7,6,8,11,10,13,9,12,14,15,23,26,27,24,25,28,29/E:(2,3)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s3d6;s2d7;s4d9;d5s7;s9s11;s10;;s16;s16;s17;s18;;s21;d8s15;d14;d15;s8s25;s12s24;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;/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;-1.9455,-1.7054,0;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;3.5244,-8.476,0;2.5453,-8.2723,0;4.1947,-7.7339,0;2.2334,-7.3168,0;3.8827,-6.7783,0;2.5901,-5.6143,0;2.2798,-4.6637,0;-.9674,-1.4975,0;3.2858,.5022,0;-1.7804,-.094,0;-2.4509,-.8421,0;2.6938,1.3168,0;2.9005,-6.5649,0;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;-2.1475,-2.1628,0;3.9485,-8.7408,0;3.3382,-8.9401,0;2.5296,-8.7721,0;2.0504,-8.3431,0;4.636,-7.4989,0;4.5023,-8.128,0;1.7927,-7.553,0;1.9234,-6.9244,0;3.9014,-6.2787,0;4.3779,-6.709,0;3.0654,-5.4591,0;2.1148,-5.7695,0;1.8045,-4.8188,0;2.7551,-4.5085,0;-2.9484,-.7919,0;2.8483,1.7923,0;
Duplicates	DB12432_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12432_p0_t0.sdf