CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15220_p0 (12318)

Formula C₁₂H₂₁N₅

MW 235.33

InChIKey QRBVUFXEMHNIDB-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.7024

PSA 67.07

MR 73.2671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.02344

PM7_Total_Energy_ev -2687.58333

PM7_Electronic_Energy_ev -18775.20632

PM7_Dipole_Debye 3.60722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 290

PM7_COSMO_Volue_cubic_ang 308.85

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 1.9344267386900742

OPENEYE_Name 2-isobutyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-amine

SMILES c1c(nc(nc1N)CC(C)C)N2CC(C2)NC

Canonical_SMILES CNC1CN(C1)c1cc(N)nc(n1)CC(C)C

InChI 1/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)

AuxInfo 1/1/N:8,9,10,11,1,5,6,12,7,3,4,2,16,17,14,13,15/E:(1,2)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5s6;;;;s4;s8s9s11;s2d4;d3s4;s2s5s6;s3;s7s10;s1;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s16;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.1291,2.4677,0;-1.8326,1.241,0;-2.0941,2.2061,0;2.9722,2.8676,0;4.3372,2.4976,0;-4.4923,2.4533,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-3.7832,1.7483,0;-.4327,-.2506,0;-1.2599,2.9503,0;-.6465,2.5985,0;-1.7018,.7584,0;-2.3151,1.1102,0;-2.2249,2.6887,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;4.0885,2.9313,0;4.5859,2.0639,0;4.7709,2.7463,0;-4.1398,2.8079,0;-4.8449,2.0988,0;-4.8469,2.8059,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.9112,1.2649,0;

Duplicates DB15220_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p0.sdf

Formula	C₁₂H₂₁N₅
MW	235.33
InChIKey	QRBVUFXEMHNIDB-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.7024
PSA	67.07
MR	73.2671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.02344
PM7_Total_Energy_ev	-2687.58333
PM7_Electronic_Energy_ev	-18775.20632
PM7_Dipole_Debye	3.60722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	290
PM7_COSMO_Volue_cubic_ang	308.85
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	1.9344267386900742
OPENEYE_Name	2-isobutyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-amine
SMILES	c1c(nc(nc1N)CC(C)C)N2CC(C2)NC
Canonical_SMILES	CNC1CN(C1)c1cc(N)nc(n1)CC(C)C
InChI	1/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)
AuxInfo	1/1/N:8,9,10,11,1,5,6,12,7,3,4,2,16,17,14,13,15/E:(1,2)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5s6;;;;s4;s8s9s11;s2d4;d3s4;s2s5s6;s3;s7s10;s1;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s16;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.1291,2.4677,0;-1.8326,1.241,0;-2.0941,2.2061,0;2.9722,2.8676,0;4.3372,2.4976,0;-4.4923,2.4533,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-3.7832,1.7483,0;-.4327,-.2506,0;-1.2599,2.9503,0;-.6465,2.5985,0;-1.7018,.7584,0;-2.3151,1.1102,0;-2.2249,2.6887,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;4.0885,2.9313,0;4.5859,2.0639,0;4.7709,2.7463,0;-4.1398,2.8079,0;-4.8449,2.0988,0;-4.8469,2.8059,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.9112,1.2649,0;
Duplicates	DB15220_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p0.sdf