CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07451 (6898)

Formula C₁₈H₁₇BrFN₃O₃

MW 422.25

InChIKey VRAJWAGCJIXJHQ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.423

PSA 91.32

MR 98.4099

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.8886

PM7_Total_Energy_ev -4571.93659

PM7_Electronic_Energy_ev -33106.71569

PM7_Dipole_Debye 8.05885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 380.93

PM7_COSMO_Volue_cubic_ang 425.84

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.301032987398073

OPENEYE_Name 1-(5-bromo-2-pyridyl)-3-[(1~{S},2~{S})-2-(6-fluoro-2-hydroxy-3-propanoyl-phenyl)cyclopropyl]urea

SMILES c1cc(c(c(c1C(=O)CC)O)C2CC2NC(=O)Nc3ccc(cn3)Br)F

Canonical_SMILES CCC(=O)c1ccc(c(c1O)[C@@H]1C[C@@H]1NC(=O)Nc1ccc(cn1)Br)F

InChI 1/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/f/h22-23H

InChI_3D 1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

AuxInfo 1/1/N:17,18,3,1,2,4,14,5,10,6,15,9,16,12,11,7,8,13,26,25,19,21,20,22,24,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOFBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;d6s7;s2d7;s3d5;s4;s6;;;s7s14;s14s15;;s12s17;s5d11;s11s13;s13s16;d12;d13;s8;s9;s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s20;s21;s24;/rC:-3.7862,7.3239,0;-3.7873,6.3187,0;;-.8675,.4975,0;.8675,1.5027,0;-2.9181,7.8205,0;-2.0523,6.3168,0;-2.0512,7.322,0;-2.9203,5.8101,0;.8675,.4975,0;-.8675,1.5027,0;-2.9171,8.8205,0;-1.7379,3.0001,0;.1097,4.6803,0;-.5351,5.4447,0;-.8764,4.5027,0;-4.648,9.8224,0;-3.7825,9.3214,0;0,2.0104,0;-1.735,2.0001,0;-.8734,3.5027,0;-2.0505,9.3195,0;-2.6054,3.4976,0;-1.1853,7.8224,0;-2.9214,4.8101,0;1.7328,-.0038,0;-4.2186,7.575,0;-4.2213,6.0705,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.5419,4.9316,0;.2822,4.211,0;-.2146,5.8284,0;-1.3689,4.5884,0;-4.8985,9.3896,0;-4.3976,10.2551,0;-5.0808,10.0728,0;-4.033,8.8887,0;-3.5321,9.7542,0;-2.1673,1.7489,0;-.4397,3.254,0;-.7522,7.5725,0;

Duplicates DB07451

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07451.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07451.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07451.sdf

Formula	C₁₈H₁₇BrFN₃O₃
MW	422.25
InChIKey	VRAJWAGCJIXJHQ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.423
PSA	91.32
MR	98.4099
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.8886
PM7_Total_Energy_ev	-4571.93659
PM7_Electronic_Energy_ev	-33106.71569
PM7_Dipole_Debye	8.05885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	380.93
PM7_COSMO_Volue_cubic_ang	425.84
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.301032987398073
OPENEYE_Name	1-(5-bromo-2-pyridyl)-3-[(1~{S},2~{S})-2-(6-fluoro-2-hydroxy-3-propanoyl-phenyl)cyclopropyl]urea
SMILES	c1cc(c(c(c1C(=O)CC)O)C2CC2NC(=O)Nc3ccc(cn3)Br)F
Canonical_SMILES	CCC(=O)c1ccc(c(c1O)[C@@H]1C[C@@H]1NC(=O)Nc1ccc(cn1)Br)F
InChI	1/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/f/h22-23H
InChI_3D	1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
AuxInfo	1/1/N:17,18,3,1,2,4,14,5,10,6,15,9,16,12,11,7,8,13,26,25,19,21,20,22,24,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOFBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;d6s7;s2d7;s3d5;s4;s6;;;s7s14;s14s15;;s12s17;s5d11;s11s13;s13s16;d12;d13;s8;s9;s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s20;s21;s24;/rC:-3.7862,7.3239,0;-3.7873,6.3187,0;;-.8675,.4975,0;.8675,1.5027,0;-2.9181,7.8205,0;-2.0523,6.3168,0;-2.0512,7.322,0;-2.9203,5.8101,0;.8675,.4975,0;-.8675,1.5027,0;-2.9171,8.8205,0;-1.7379,3.0001,0;.1097,4.6803,0;-.5351,5.4447,0;-.8764,4.5027,0;-4.648,9.8224,0;-3.7825,9.3214,0;0,2.0104,0;-1.735,2.0001,0;-.8734,3.5027,0;-2.0505,9.3195,0;-2.6054,3.4976,0;-1.1853,7.8224,0;-2.9214,4.8101,0;1.7328,-.0038,0;-4.2186,7.575,0;-4.2213,6.0705,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.5419,4.9316,0;.2822,4.211,0;-.2146,5.8284,0;-1.3689,4.5884,0;-4.8985,9.3896,0;-4.3976,10.2551,0;-5.0808,10.0728,0;-4.033,8.8887,0;-3.5321,9.7542,0;-2.1673,1.7489,0;-.4397,3.254,0;-.7522,7.5725,0;
Duplicates	DB07451
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07451.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07451.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07451.sdf