CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02950_p0_t1 (3227)

Formula C₁₁H₁₁BrN₅O₂

MW 325.14

InChIKey GXROIULFOOIUKH-KOXFXRRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.907

PSA 112.37

MR 83.851

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.83785

PM7_Total_Energy_ev -3235.03942

PM7_Electronic_Energy_ev -21532.06381

PM7_Dipole_Debye 17.53087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.03

PM7_LUMO_Energy_ev -6.707

PM7_COSMO_Area_square_ang 274.25

PM7_COSMO_Volue_cubic_ang 301.56

PM7_Electron_Affinity_ev 6.707

PM7_Ionization_Energy_ev 12.03

PM7_Energy_Gap_ev 5.323

PM7_Global_Hardness_ev 2.6615

PM7_Global_Softness_ev 0.375727972947586

PM7_Chemical_Potential_ev -9.3685

PM7_Electronigativity_ev 9.3685

PM7_Back_Donation_Energy_ev -0.665375

PM7_Electrophilicity_ev 16.488595200075146

OPENEYE_Name [4-[(4~{S})-2-bromo-8-oxo-4,5,6,7-tetrahydro-1~{H}-pyrrolo[2,3-c]azepin-4-yl]-5-oxo-imidazol-2-ylidene]ammonium

SMILES c1c2c([nH]c1Br)C(=O)NCCC2C3=NC(=[NH2+])NC3=O

Canonical_SMILES [NH2]=C1NC(=O)C(=N1)[C@H]1CCNC(=O)c2c1cc([nH]2)Br

InChI 1/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-4,15H,1-2H2,(H,14,18)(H2,13,17,19)/p+1/fC11H11BrN5O2/h14,17H,13H2/q+1

InChI_3D 1S/C11H11BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-4,15H,1-2,13H2,(H,14,18)(H,17,19)/t4-/m0/s1

AuxInfo 1/1/N:9,10,1,11,2,4,6,3,5,7,8,19,16,14,13,12,15,17,18/F:m/rA:30cCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHH/rB:s1;d2;d1;s3;;s6;;;s9;s2s6s9;d6s8;s3s4;s5s10;s7s8;d8;d5;d7;s4;s1;s9;s9;s10;s10;s11;s13;s14;s15;s16;s16;/rC:3.1582,.8139,0;2.2003,.5077,0;2.1989,-.4923,0;3.7428,.0008,0;1.4131,-1.1217,0;.65,2.7097,0;1.121,3.5919,0;-.4727,3.8802,0;.4318,.9084,0;;1.4123,1.1345,0;-.3354,2.888,0;3.15,-.8066,0;.434,-.9043,0;.4319,4.3168,0;-2.0153,4.7065,0;1.6395,-2.0957,0;2.112,3.7263,0;4.7428,-.0042,0;3.315,1.2887,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;1.8027,1.4469,0;3.3021,-1.2829,0;.1231,-1.2959,0;.5216,4.8087,0;-2.0312,5.2062,0;-2.4402,4.4428,0;

Duplicates DB02950_p0_t1;DB02950_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t1.sdf

Formula	C₁₁H₁₁BrN₅O₂
MW	325.14
InChIKey	GXROIULFOOIUKH-KOXFXRRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.907
PSA	112.37
MR	83.851
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.83785
PM7_Total_Energy_ev	-3235.03942
PM7_Electronic_Energy_ev	-21532.06381
PM7_Dipole_Debye	17.53087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.03
PM7_LUMO_Energy_ev	-6.707
PM7_COSMO_Area_square_ang	274.25
PM7_COSMO_Volue_cubic_ang	301.56
PM7_Electron_Affinity_ev	6.707
PM7_Ionization_Energy_ev	12.03
PM7_Energy_Gap_ev	5.323
PM7_Global_Hardness_ev	2.6615
PM7_Global_Softness_ev	0.375727972947586
PM7_Chemical_Potential_ev	-9.3685
PM7_Electronigativity_ev	9.3685
PM7_Back_Donation_Energy_ev	-0.665375
PM7_Electrophilicity_ev	16.488595200075146
OPENEYE_Name	[4-[(4~{S})-2-bromo-8-oxo-4,5,6,7-tetrahydro-1~{H}-pyrrolo[2,3-c]azepin-4-yl]-5-oxo-imidazol-2-ylidene]ammonium
SMILES	c1c2c([nH]c1Br)C(=O)NCCC2C3=NC(=[NH2+])NC3=O
Canonical_SMILES	[NH2]=C1NC(=O)C(=N1)[C@H]1CCNC(=O)c2c1cc([nH]2)Br
InChI	1/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-4,15H,1-2H2,(H,14,18)(H2,13,17,19)/p+1/fC11H11BrN5O2/h14,17H,13H2/q+1
InChI_3D	1S/C11H11BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-4,15H,1-2,13H2,(H,14,18)(H,17,19)/t4-/m0/s1
AuxInfo	1/1/N:9,10,1,11,2,4,6,3,5,7,8,19,16,14,13,12,15,17,18/F:m/rA:30cCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHH/rB:s1;d2;d1;s3;;s6;;;s9;s2s6s9;d6s8;s3s4;s5s10;s7s8;d8;d5;d7;s4;s1;s9;s9;s10;s10;s11;s13;s14;s15;s16;s16;/rC:3.1582,.8139,0;2.2003,.5077,0;2.1989,-.4923,0;3.7428,.0008,0;1.4131,-1.1217,0;.65,2.7097,0;1.121,3.5919,0;-.4727,3.8802,0;.4318,.9084,0;;1.4123,1.1345,0;-.3354,2.888,0;3.15,-.8066,0;.434,-.9043,0;.4319,4.3168,0;-2.0153,4.7065,0;1.6395,-2.0957,0;2.112,3.7263,0;4.7428,-.0042,0;3.315,1.2887,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;1.8027,1.4469,0;3.3021,-1.2829,0;.1231,-1.2959,0;.5216,4.8087,0;-2.0312,5.2062,0;-2.4402,4.4428,0;
Duplicates	DB02950_p0_t1;DB02950_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t1.sdf