CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196594_p0 (2539400)

Formula C₂₁H₂₃N₅O

MW 361.45

InChIKey RFDJGTIIPMTBAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.8552

PSA 69.98

MR 107.666

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.56031

PM7_Total_Energy_ev -4113.44027

PM7_Electronic_Energy_ev -32054.79476

PM7_Dipole_Debye 2.41973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 404.16

PM7_COSMO_Volue_cubic_ang 444.14

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 2.2148342237586425

OPENEYE_Name ~{N}-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-~{N}',~{N}'-dimethyl-ethane-1,2-diamine

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCCN(C)C

Canonical_SMILES CN(CCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2)C

InChI 1/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3

InChI_3D 1S/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,6,4,5,7,8,20,21,19,9,11,12,14,10,13,16,15,25,24,22,23,26,27/E:(1,2)(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;;s12s16;;s20;s15d16;d15;s9s13;s14s20;s17s18s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;2.0201,-4.9863,0;3.6693,-5.5252,0;.868,1.5138,0;1.7079,-5.9418,0;3.357,-6.4807,0;3.2858,.5023,0;1.736,-.0012,0;2.9992,-4.7828,0;2.6938,-.3125,0;1.736,1.0058,0;2.3748,-6.6938,0;3.3098,-3.8323,0;3.3117,-2.2146,0;-1.5392,-7.5189,0;-1.1819,-9.2137,0;3.0028,-1.2636,0;1.0857,-7.8506,0;.1072,-8.0569,0;2.7215,-3.0218,0;4.2632,-3.5255,0;2.6938,1.3169,0;2.0642,-7.6443,0;-.8713,-8.2632,0;4.2641,-2.5209,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.6867,-4.6137,0;4.1584,-5.4213,0;.868,2.0138,0;1.2183,-6.0435,0;3.6921,-6.8518,0;3.7858,.5023,0;-1.1671,-7.185,0;-1.9113,-7.8529,0;-1.8732,-7.1468,0;-1.6572,-9.0584,0;-.7067,-9.369,0;-1.3372,-9.689,0;3.4783,-1.1091,0;2.5272,-1.4181,0;1.1888,-8.3399,0;.9825,-7.3614,0;.004,-7.5677,0;.2103,-8.5461,0;2.8483,1.7924,0;2.3981,-8.0165,0;

Duplicates CHEMBL5196594_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p0.sdf

Formula	C₂₁H₂₃N₅O
MW	361.45
InChIKey	RFDJGTIIPMTBAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.8552
PSA	69.98
MR	107.666
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.56031
PM7_Total_Energy_ev	-4113.44027
PM7_Electronic_Energy_ev	-32054.79476
PM7_Dipole_Debye	2.41973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	404.16
PM7_COSMO_Volue_cubic_ang	444.14
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	2.2148342237586425
OPENEYE_Name	~{N}-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-~{N}',~{N}'-dimethyl-ethane-1,2-diamine
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCCN(C)C
Canonical_SMILES	CN(CCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2)C
InChI	1/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3
InChI_3D	1S/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,6,4,5,7,8,20,21,19,9,11,12,14,10,13,16,15,25,24,22,23,26,27/E:(1,2)(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;;s12s16;;s20;s15d16;d15;s9s13;s14s20;s17s18s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;2.0201,-4.9863,0;3.6693,-5.5252,0;.868,1.5138,0;1.7079,-5.9418,0;3.357,-6.4807,0;3.2858,.5023,0;1.736,-.0012,0;2.9992,-4.7828,0;2.6938,-.3125,0;1.736,1.0058,0;2.3748,-6.6938,0;3.3098,-3.8323,0;3.3117,-2.2146,0;-1.5392,-7.5189,0;-1.1819,-9.2137,0;3.0028,-1.2636,0;1.0857,-7.8506,0;.1072,-8.0569,0;2.7215,-3.0218,0;4.2632,-3.5255,0;2.6938,1.3169,0;2.0642,-7.6443,0;-.8713,-8.2632,0;4.2641,-2.5209,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.6867,-4.6137,0;4.1584,-5.4213,0;.868,2.0138,0;1.2183,-6.0435,0;3.6921,-6.8518,0;3.7858,.5023,0;-1.1671,-7.185,0;-1.9113,-7.8529,0;-1.8732,-7.1468,0;-1.6572,-9.0584,0;-.7067,-9.369,0;-1.3372,-9.689,0;3.4783,-1.1091,0;2.5272,-1.4181,0;1.1888,-8.3399,0;.9825,-7.3614,0;.004,-7.5677,0;.2103,-8.5461,0;2.8483,1.7924,0;2.3981,-8.0165,0;
Duplicates	CHEMBL5196594_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p0.sdf