CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11662_p0 (9358)

Formula C₁₈H₂₂BrN₅O₃

MW 436.31

InChIKey SYYBDNPGDKKJDU-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.3419

PSA 97.4

MR 109.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.1297

PM7_Total_Energy_ev -4546.44161

PM7_Electronic_Energy_ev -37169.23885

PM7_Dipole_Debye 5.84407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 395.08

PM7_COSMO_Volue_cubic_ang 451.46

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.7233387856257747

OPENEYE_Name 1-[5-bromo-4-methyl-2-[[(2~{S})-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

SMILES c1c(c(cc(c1OCC2CNCCO2)NC(=O)Nc3cnc(cn3)C)Br)C

Canonical_SMILES O=C(Nc1cc(Br)c(cc1OC[C@@H]1CNCCO1)C)Nc1cnc(cn1)C

InChI 1/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/f/h23-24H

InChI_3D 1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1

AuxInfo 1/1/N:16,17,12,14,1,2,3,13,4,18,5,9,15,8,6,7,10,11,27,21,19,20,22,23,24,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;s1d6;d2s5;d3;s4;;;;s12;s13;s5;s9;s15;d4s9;s3d10;s12s13;s6s11;s10s11;d11;s14s15;s7s18;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;s23;/rC:2.6102,5.5039,0;4.3468,4.5014,0;0,1.0051,0;1.7348,0,0;3.4814,6.0052,0;3.4755,4.0001,0;2.6116,4.5039,0;4.3541,5.5065,0;;1.7348,1.0051,0;2.6052,2.5026,0;-2.6117,5.0489,0;-1.2767,6.157,0;-1.9698,4.2754,0;-.6347,5.3835,0;3.4799,7.0052,0;-.8653,-.5012,0;.8796,4.5063,0;.8674,-.4976,0;.8674,1.5126,0;-2.2619,5.9858,0;3.4726,3.0001,0;2.6023,1.5026,0;1.7406,3.0051,0;-.978,4.4388,0;1.7449,4.0051,0;5.2209,6.0053,0;2.1772,5.7539,0;4.7787,4.2495,0;-.4337,1.2538,0;2.1675,-.2506,0;-3.0429,5.3021,0;-2.9356,4.668,0;-.8426,6.4051,0;-1.4461,6.6274,0;-2.4046,4.0286,0;-1.8031,3.804,0;-.312,5.7655,0;3.9799,7.006,0;2.9799,7.0045,0;3.4792,7.5052,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.629,4.0737,0;1.1302,4.939,0;-2.5813,6.3705,0;3.9049,2.7488,0;3.0346,1.2513,0;

Duplicates DB11662_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11662_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11662_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11662_p0.sdf

Formula	C₁₈H₂₂BrN₅O₃
MW	436.31
InChIKey	SYYBDNPGDKKJDU-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.3419
PSA	97.4
MR	109.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.1297
PM7_Total_Energy_ev	-4546.44161
PM7_Electronic_Energy_ev	-37169.23885
PM7_Dipole_Debye	5.84407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	395.08
PM7_COSMO_Volue_cubic_ang	451.46
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.7233387856257747
OPENEYE_Name	1-[5-bromo-4-methyl-2-[[(2~{S})-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILES	c1c(c(cc(c1OCC2CNCCO2)NC(=O)Nc3cnc(cn3)C)Br)C
Canonical_SMILES	O=C(Nc1cc(Br)c(cc1OC[C@@H]1CNCCO1)C)Nc1cnc(cn1)C
InChI	1/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/f/h23-24H
InChI_3D	1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
AuxInfo	1/1/N:16,17,12,14,1,2,3,13,4,18,5,9,15,8,6,7,10,11,27,21,19,20,22,23,24,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;s1d6;d2s5;d3;s4;;;;s12;s13;s5;s9;s15;d4s9;s3d10;s12s13;s6s11;s10s11;d11;s14s15;s7s18;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;s23;/rC:2.6102,5.5039,0;4.3468,4.5014,0;0,1.0051,0;1.7348,0,0;3.4814,6.0052,0;3.4755,4.0001,0;2.6116,4.5039,0;4.3541,5.5065,0;;1.7348,1.0051,0;2.6052,2.5026,0;-2.6117,5.0489,0;-1.2767,6.157,0;-1.9698,4.2754,0;-.6347,5.3835,0;3.4799,7.0052,0;-.8653,-.5012,0;.8796,4.5063,0;.8674,-.4976,0;.8674,1.5126,0;-2.2619,5.9858,0;3.4726,3.0001,0;2.6023,1.5026,0;1.7406,3.0051,0;-.978,4.4388,0;1.7449,4.0051,0;5.2209,6.0053,0;2.1772,5.7539,0;4.7787,4.2495,0;-.4337,1.2538,0;2.1675,-.2506,0;-3.0429,5.3021,0;-2.9356,4.668,0;-.8426,6.4051,0;-1.4461,6.6274,0;-2.4046,4.0286,0;-1.8031,3.804,0;-.312,5.7655,0;3.9799,7.006,0;2.9799,7.0045,0;3.4792,7.5052,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.629,4.0737,0;1.1302,4.939,0;-2.5813,6.3705,0;3.9049,2.7488,0;3.0346,1.2513,0;
Duplicates	DB11662_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11662_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11662_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11662_p0.sdf