CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12264 (10014)

Formula C₂₁H₂₅N₅O₂

MW 379.46

InChIKey UCPOMLWZWRTIAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.0416

PSA 73.49

MR 117.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.51456

PM7_Total_Energy_ev -4437.07765

PM7_Electronic_Energy_ev -36879.99569

PM7_Dipole_Debye 6.25844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 404.44

PM7_COSMO_Volue_cubic_ang 458.69

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 2.4637402938090243

OPENEYE_Name [4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1~{H}-indol-2-yl)methanone

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)OC)NCC

Canonical_SMILES CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)OC

InChI 1/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

InChI_3D 1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

AuxInfo 1/0/N:19,20,21,1,3,4,2,7,15,16,17,18,5,6,8,11,9,10,12,13,14,26,22,23,24,25,27,28/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5s6;s2d8;s3;s4d5;d6;d10;s12;;;s15;s16;;;s19;d7s13;s9s12;s13s15s16;s14s17s18;s10s21;d14;s11s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s26;/rC:7.2854,5.7164,0;.868,1.5138,0;6.2854,5.7105,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;7.7906,4.8474,0;1.736,-.0012,0;1.736,1.0058,0;5.7855,4.8444,0;;3.2858,.5023,0;6.2907,3.9754,0;4.2858,.5024,0;4.7908,3.1121,0;6.2932,2.2447,0;4.2883,2.2416,0;5.7907,1.3743,0;3.7828,6.5734,0;-.8639,-1.5013,0;4.2841,5.7081,0;7.2958,3.9725,0;2.6938,1.3169,0;5.7907,3.1094,0;4.7857,1.3684,0;4.7855,4.8429,0;4.7859,-.3636,0;-.8653,-.5013,0;7.5335,6.1506,0;.868,2.0138,0;6.0341,6.1428,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;8.2906,4.8504,0;4.8785,3.6043,0;4.3211,3.2835,0;6.6765,1.9237,0;6.6756,2.5669,0;3.9058,2.5637,0;3.904,1.9217,0;5.7058,.8815,0;6.2609,1.2042,0;3.3502,6.3227,0;4.2154,6.824,0;3.5321,7.006,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8515,5.4574,0;4.7168,5.9588,0;2.8483,1.7924,0;4.5362,4.4095,0;

Duplicates DB12264

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12264.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12264.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12264.sdf

Formula	C₂₁H₂₅N₅O₂
MW	379.46
InChIKey	UCPOMLWZWRTIAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.0416
PSA	73.49
MR	117.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.51456
PM7_Total_Energy_ev	-4437.07765
PM7_Electronic_Energy_ev	-36879.99569
PM7_Dipole_Debye	6.25844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	404.44
PM7_COSMO_Volue_cubic_ang	458.69
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	2.4637402938090243
OPENEYE_Name	[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1~{H}-indol-2-yl)methanone
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)OC)NCC
Canonical_SMILES	CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)OC
InChI	1/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
InChI_3D	1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
AuxInfo	1/0/N:19,20,21,1,3,4,2,7,15,16,17,18,5,6,8,11,9,10,12,13,14,26,22,23,24,25,27,28/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5s6;s2d8;s3;s4d5;d6;d10;s12;;;s15;s16;;;s19;d7s13;s9s12;s13s15s16;s14s17s18;s10s21;d14;s11s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s26;/rC:7.2854,5.7164,0;.868,1.5138,0;6.2854,5.7105,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;7.7906,4.8474,0;1.736,-.0012,0;1.736,1.0058,0;5.7855,4.8444,0;;3.2858,.5023,0;6.2907,3.9754,0;4.2858,.5024,0;4.7908,3.1121,0;6.2932,2.2447,0;4.2883,2.2416,0;5.7907,1.3743,0;3.7828,6.5734,0;-.8639,-1.5013,0;4.2841,5.7081,0;7.2958,3.9725,0;2.6938,1.3169,0;5.7907,3.1094,0;4.7857,1.3684,0;4.7855,4.8429,0;4.7859,-.3636,0;-.8653,-.5013,0;7.5335,6.1506,0;.868,2.0138,0;6.0341,6.1428,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;8.2906,4.8504,0;4.8785,3.6043,0;4.3211,3.2835,0;6.6765,1.9237,0;6.6756,2.5669,0;3.9058,2.5637,0;3.904,1.9217,0;5.7058,.8815,0;6.2609,1.2042,0;3.3502,6.3227,0;4.2154,6.824,0;3.5321,7.006,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8515,5.4574,0;4.7168,5.9588,0;2.8483,1.7924,0;4.5362,4.4095,0;
Duplicates	DB12264
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12264.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12264.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12264.sdf