CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04007_p0 (4302)

Formula C₁₄H₂₀BrN₅O₂

MW 370.25

InChIKey MPXYCOHVHSXSDC-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.0404

PSA 98.46

MR 99.5398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.11426

PM7_Total_Energy_ev -3731.41124

PM7_Electronic_Energy_ev -28196.87617

PM7_Dipole_Debye 5.86476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 334.56

PM7_COSMO_Volue_cubic_ang 387.1

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.3780944993372697

OPENEYE_Name 1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

SMILES c1cc(ccc1OCCCON2C(=NC(=NC2(C)C)N)N)Br

Canonical_SMILES NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C

InChI 1/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)

AuxInfo 1/1/N:10,11,12,3,4,1,2,13,14,6,5,7,8,9,22,18,19,16,15,17,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s5s13;s14s17;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;/rC:-5.1947,5.7629,0;-4.3272,4.2604,0;-6.0653,5.2603,0;-5.1978,3.7578,0;-4.3301,5.2604,0;-6.0712,4.2552,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;-1.732,4.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-3.4641,5.7604,0;0,3.7604,0;-6.9372,3.7552,0;-5.194,6.2629,0;-3.8938,4.011,0;-6.4975,5.5116,0;-5.1963,3.2578,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;2.6781,1.6877,0;3.0825,1.1076,0;2.5025,.7032,0;-1.9821,4.3274,0;-1.482,5.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB04007_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p0.sdf

Formula	C₁₄H₂₀BrN₅O₂
MW	370.25
InChIKey	MPXYCOHVHSXSDC-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.0404
PSA	98.46
MR	99.5398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.11426
PM7_Total_Energy_ev	-3731.41124
PM7_Electronic_Energy_ev	-28196.87617
PM7_Dipole_Debye	5.86476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	334.56
PM7_COSMO_Volue_cubic_ang	387.1
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.3780944993372697
OPENEYE_Name	1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILES	c1cc(ccc1OCCCON2C(=NC(=NC2(C)C)N)N)Br
Canonical_SMILES	NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C
InChI	1/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
AuxInfo	1/1/N:10,11,12,3,4,1,2,13,14,6,5,7,8,9,22,18,19,16,15,17,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s5s13;s14s17;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;/rC:-5.1947,5.7629,0;-4.3272,4.2604,0;-6.0653,5.2603,0;-5.1978,3.7578,0;-4.3301,5.2604,0;-6.0712,4.2552,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;-1.732,4.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-3.4641,5.7604,0;0,3.7604,0;-6.9372,3.7552,0;-5.194,6.2629,0;-3.8938,4.011,0;-6.4975,5.5116,0;-5.1963,3.2578,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;2.6781,1.6877,0;3.0825,1.1076,0;2.5025,.7032,0;-1.9821,4.3274,0;-1.482,5.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB04007_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p0.sdf