CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02950_p7_t0 (3228)

Formula C₁₁H₁₁BrN₅O₂

MW 325.14

InChIKey QPCBNXNDVYOBIP-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 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -0.7244

PSA 120.76

MR 87.8648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.29636

PM7_Total_Energy_ev -3233.42796

PM7_Electronic_Energy_ev -22297.99178

PM7_Dipole_Debye 16.5099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.693

PM7_LUMO_Energy_ev -6.967

PM7_COSMO_Area_square_ang 259.81

PM7_COSMO_Volue_cubic_ang 302.95

PM7_Electron_Affinity_ev 6.967

PM7_Ionization_Energy_ev 12.693

PM7_Energy_Gap_ev 5.726

PM7_Global_Hardness_ev 2.863

PM7_Global_Softness_ev 0.34928396786587496

PM7_Chemical_Potential_ev -9.83

PM7_Electronigativity_ev 9.83

PM7_Back_Donation_Energy_ev -0.71575

PM7_Electrophilicity_ev 16.875462801257424

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

SMILES C1=C(N=C2C1C(CCNC2=O)C3=NC(=[NH+]C3=O)N)Br

Canonical_SMILES BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=[NH]C1=O)N

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/h3-5H,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/h3-5,17H,1-2,13H2,(H,14,18)/t4-,5-/m0/s1

AuxInfo 1/1/N:8,9,1,11,10,2,3,4,6,5,7,19,16,15,12,13,14,18,17/F:m/rA:30cCCCCCCCCCCCNNN+NNOOBrHHHHHHHHHHH/rB:d1;;;s3;s4;;;s8;s1s4;s3s8s10;s2d4;d3s7;s5d7;s6s9;s7;d5;d6;s2;s1;s8;s8;s9;s9;s10;s11;s15;s16;s16;s14;/rC:3.1582,.8139,0;3.7428,.0008,0;.65,2.7097,0;2.1989,-.4923,0;1.121,3.5919,0;1.4131,-1.1217,0;-.4727,3.8802,0;.4318,.9084,0;;2.2003,.5077,0;1.4123,1.1345,0;3.15,-.8066,0;-.3354,2.888,0;.4319,4.3168,0;.434,-.9043,0;-1.3542,4.3523,0;2.112,3.7263,0;1.6395,-2.0957,0;4.7428,-.0042,0;3.315,1.2887,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;1.7498,.2908,0;1.8027,1.4469,0;.1231,-1.2959,0;-1.3701,4.8521,0;-1.779,4.0887,0;.5216,4.8087,0;

Duplicates DB02950_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p7_t0.sdf

Formula	C₁₁H₁₁BrN₅O₂
MW	325.14
InChIKey	QPCBNXNDVYOBIP-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	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-0.7244
PSA	120.76
MR	87.8648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.29636
PM7_Total_Energy_ev	-3233.42796
PM7_Electronic_Energy_ev	-22297.99178
PM7_Dipole_Debye	16.5099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.693
PM7_LUMO_Energy_ev	-6.967
PM7_COSMO_Area_square_ang	259.81
PM7_COSMO_Volue_cubic_ang	302.95
PM7_Electron_Affinity_ev	6.967
PM7_Ionization_Energy_ev	12.693
PM7_Energy_Gap_ev	5.726
PM7_Global_Hardness_ev	2.863
PM7_Global_Softness_ev	0.34928396786587496
PM7_Chemical_Potential_ev	-9.83
PM7_Electronigativity_ev	9.83
PM7_Back_Donation_Energy_ev	-0.71575
PM7_Electrophilicity_ev	16.875462801257424
OPENEYE_Name	(3~{a}~{R},4~{S})-4-(2-amino-5-oxo-imidazol-1-ium-4-yl)-2-bromo-4,5,6,7-tetrahydro-3~{a}~{H}-pyrrolo[2,3-c]azepin-8-one
SMILES	C1=C(N=C2C1C(CCNC2=O)C3=NC(=[NH+]C3=O)N)Br
Canonical_SMILES	BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=[NH]C1=O)N
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/h3-5H,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/h3-5,17H,1-2,13H2,(H,14,18)/t4-,5-/m0/s1
AuxInfo	1/1/N:8,9,1,11,10,2,3,4,6,5,7,19,16,15,12,13,14,18,17/F:m/rA:30cCCCCCCCCCCCNNN+NNOOBrHHHHHHHHHHH/rB:d1;;;s3;s4;;;s8;s1s4;s3s8s10;s2d4;d3s7;s5d7;s6s9;s7;d5;d6;s2;s1;s8;s8;s9;s9;s10;s11;s15;s16;s16;s14;/rC:3.1582,.8139,0;3.7428,.0008,0;.65,2.7097,0;2.1989,-.4923,0;1.121,3.5919,0;1.4131,-1.1217,0;-.4727,3.8802,0;.4318,.9084,0;;2.2003,.5077,0;1.4123,1.1345,0;3.15,-.8066,0;-.3354,2.888,0;.4319,4.3168,0;.434,-.9043,0;-1.3542,4.3523,0;2.112,3.7263,0;1.6395,-2.0957,0;4.7428,-.0042,0;3.315,1.2887,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;1.7498,.2908,0;1.8027,1.4469,0;.1231,-1.2959,0;-1.3701,4.8521,0;-1.779,4.0887,0;.5216,4.8087,0;
Duplicates	DB02950_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p7_t0.sdf