CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07595 (7065)

Formula C₁₈H₁₅BrN₅

MW 381.25

InChIKey WSIQKQLAGWVKSL-ORPBRTMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.658

PSA 57.7

MR 98.6054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.11044

PM7_Total_Energy_ev -3557.22114

PM7_Electronic_Energy_ev -26357.42102

PM7_Dipole_Debye 12.79413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.9

PM7_LUMO_Energy_ev -5.127

PM7_COSMO_Area_square_ang 360.44

PM7_COSMO_Volue_cubic_ang 393.07

PM7_Electron_Affinity_ev 5.127

PM7_Ionization_Energy_ev 11.9

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -8.5135

PM7_Electronigativity_ev 8.5135

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 10.701267126827108

OPENEYE_Name 5-(3-bromophenyl)-~{N}-(4-pyridylmethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine

SMILES c1cc(cc(c1)Br)c2cc([n+]3c(n2)cc[nH]3)NCc4ccncc4

Canonical_SMILES Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2

InChI 1/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1/fC18H15BrN5/h21-22H/q+1

InChI_3D 1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1

AuxInfo 1/6/N:1,2,3,4,5,6,9,10,11,7,8,18,13,12,14,15,16,17,24,19,23,21,20,22/E:(4,5)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNN+NBrHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;d6;s2d7;s4d5;d3s7;d8s12;s6;s8;s13;s9d10;s15d16;s11;s16d17s21;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s21;s23;/rC:-1.7285,-3.012,0;-.8654,-2.507,0;-2.6005,-2.5119,0;-1.7286,2.0054,0;-.8611,3.5079,0;2.6938,-1.3184,0;-1.7373,-1.0069,0;;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-2.6093,-1.5068,0;0,-1.0058,0;1.736,-1.0071,0;.868,.5079,0;.002,2.0079,0;-2.6051,3.5131,0;.868,-1.5037,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-3.4767,-1.0093,0;-1.7264,-3.512,0;-.4316,-2.7558,0;-3.032,-2.7644,0;-1.7279,1.5054,0;-.4278,3.7573,0;2.8483,-1.7939,0;-1.7372,-.5069,0;-.4337,.2487,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;.252,2.4409,0;-.248,1.5749,0;2.8483,.7865,0;1.301,1.7579,0;

Duplicates DB07595

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07595.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07595.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07595.sdf

Formula	C₁₈H₁₅BrN₅
MW	381.25
InChIKey	WSIQKQLAGWVKSL-ORPBRTMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.658
PSA	57.7
MR	98.6054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.11044
PM7_Total_Energy_ev	-3557.22114
PM7_Electronic_Energy_ev	-26357.42102
PM7_Dipole_Debye	12.79413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.9
PM7_LUMO_Energy_ev	-5.127
PM7_COSMO_Area_square_ang	360.44
PM7_COSMO_Volue_cubic_ang	393.07
PM7_Electron_Affinity_ev	5.127
PM7_Ionization_Energy_ev	11.9
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-8.5135
PM7_Electronigativity_ev	8.5135
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	10.701267126827108
OPENEYE_Name	5-(3-bromophenyl)-~{N}-(4-pyridylmethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine
SMILES	c1cc(cc(c1)Br)c2cc([n+]3c(n2)cc[nH]3)NCc4ccncc4
Canonical_SMILES	Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2
InChI	1/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1/fC18H15BrN5/h21-22H/q+1
InChI_3D	1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
AuxInfo	1/6/N:1,2,3,4,5,6,9,10,11,7,8,18,13,12,14,15,16,17,24,19,23,21,20,22/E:(4,5)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNN+NBrHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;d6;s2d7;s4d5;d3s7;d8s12;s6;s8;s13;s9d10;s15d16;s11;s16d17s21;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s21;s23;/rC:-1.7285,-3.012,0;-.8654,-2.507,0;-2.6005,-2.5119,0;-1.7286,2.0054,0;-.8611,3.5079,0;2.6938,-1.3184,0;-1.7373,-1.0069,0;;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-2.6093,-1.5068,0;0,-1.0058,0;1.736,-1.0071,0;.868,.5079,0;.002,2.0079,0;-2.6051,3.5131,0;.868,-1.5037,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-3.4767,-1.0093,0;-1.7264,-3.512,0;-.4316,-2.7558,0;-3.032,-2.7644,0;-1.7279,1.5054,0;-.4278,3.7573,0;2.8483,-1.7939,0;-1.7372,-.5069,0;-.4337,.2487,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;.252,2.4409,0;-.248,1.5749,0;2.8483,.7865,0;1.301,1.7579,0;
Duplicates	DB07595
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07595.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07595.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07595.sdf