CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02950_p0_t0 (3226)

Formula C₁₁H₁₀BrN₅O₂

MW 324.14

InChIKey QPCBNXNDVYOBIP-BDCRCPFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -0.9386

PSA 109.27

MR 86.9021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.67848

PM7_Total_Energy_ev -3226.74084

PM7_Electronic_Energy_ev -21783.60043

PM7_Dipole_Debye 6.50497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -2.181

PM7_COSMO_Area_square_ang 260.97

PM7_COSMO_Volue_cubic_ang 300.24

PM7_Electron_Affinity_ev 2.181

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.9915

PM7_Electronigativity_ev 5.9915

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 4.7104149389843855

OPENEYE_Name (3~{a}~{R},4~{S})-4-(2-amino-5-oxo-imidazol-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(=NC3=O)N)Br

Canonical_SMILES BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=NC1=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)/f/h14H,13H2

InChI_3D 1S/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)/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:29cCCCCCCCCCCCNNNNNOOBrHHHHHHHHHH/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;/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;

Duplicates DB02950_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t0.sdf

Formula	C₁₁H₁₀BrN₅O₂
MW	324.14
InChIKey	QPCBNXNDVYOBIP-BDCRCPFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-0.9386
PSA	109.27
MR	86.9021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.67848
PM7_Total_Energy_ev	-3226.74084
PM7_Electronic_Energy_ev	-21783.60043
PM7_Dipole_Debye	6.50497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-2.181
PM7_COSMO_Area_square_ang	260.97
PM7_COSMO_Volue_cubic_ang	300.24
PM7_Electron_Affinity_ev	2.181
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.9915
PM7_Electronigativity_ev	5.9915
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	4.7104149389843855
OPENEYE_Name	(3~{a}~{R},4~{S})-4-(2-amino-5-oxo-imidazol-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(=NC3=O)N)Br
Canonical_SMILES	BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=NC1=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)/f/h14H,13H2
InChI_3D	1S/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)/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:29cCCCCCCCCCCCNNNNNOOBrHHHHHHHHHH/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;/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;
Duplicates	DB02950_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02950_p0_t0.sdf