CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04138_t0 (4437)

Formula C₁₄H₁₄Br₂N₄O₇

MW 510.1

InChIKey LECLJMCDJUEAKI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.27

logP 2.8171

PSA 165.8

MR 103.496

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.82841

PM7_Total_Energy_ev -5157.9671

PM7_Electronic_Energy_ev -38680.47512

PM7_Dipole_Debye 6.00033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -2.171

PM7_COSMO_Area_square_ang 397.26

PM7_COSMO_Volue_cubic_ang 464.42

PM7_Electron_Affinity_ev 2.171

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.998

PM7_Electronigativity_ev 5.998

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 4.7002879540109745

OPENEYE_Name 5-[bis(2-bromoethyl)amino]-~{N}-(2,3-dioxopropyl)-2,4-dinitro-benzamide

SMILES c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O

Canonical_SMILES BrCCN(c1cc(C(=O)NCC(=O)C=O)c(cc1[N](=O)O)[N](=O)O)CCBr

InChI 1/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)/f/h17H

InChI_3D 1S/C14H16Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)(H,24,25)(H,26,27)

AuxInfo 1/1/N:13,14,11,12,1,2,10,7,9,3,5,4,6,8,26,27,15,16,17,18,21,23,22,19,24,20,25/E:(1,2)(3,4)(15,16)(24,25)(26,27)/F:m/E:m/CRV:19.5,20.5/rA:41nCCCCCCCCCCCCCCNNN+N+O-O-OOOOOBrBrHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7;s9;;;s11;s12;s8s10;s4s11s12;s5;s6;s17;s18;d7;d8;d9;d17;d18;s13;s14;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-4,0;0,-1,0;-.866,-3.5,0;-.866,-2.5,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-3.5,0;.866,-1.5,0;-1.732,-4,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;0,-4.5,0;-.366,-2.5,0;-1.366,-2.5,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-4.366,1.8004,0;-3.8634,.9358,0;-1.8915,4.3747,0;-2.8915,4.3717,0;-1.299,-1.25,0;

Duplicates DB04138_t0;DB04138_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04138_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04138_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04138_t0.sdf

Formula	C₁₄H₁₄Br₂N₄O₇
MW	510.1
InChIKey	LECLJMCDJUEAKI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.27
logP	2.8171
PSA	165.8
MR	103.496
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.82841
PM7_Total_Energy_ev	-5157.9671
PM7_Electronic_Energy_ev	-38680.47512
PM7_Dipole_Debye	6.00033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-2.171
PM7_COSMO_Area_square_ang	397.26
PM7_COSMO_Volue_cubic_ang	464.42
PM7_Electron_Affinity_ev	2.171
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.998
PM7_Electronigativity_ev	5.998
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	4.7002879540109745
OPENEYE_Name	5-[bis(2-bromoethyl)amino]-~{N}-(2,3-dioxopropyl)-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
Canonical_SMILES	BrCCN(c1cc(C(=O)NCC(=O)C=O)c(cc1[N](=O)O)[N](=O)O)CCBr
InChI	1/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)/f/h17H
InChI_3D	1S/C14H16Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)(H,24,25)(H,26,27)
AuxInfo	1/1/N:13,14,11,12,1,2,10,7,9,3,5,4,6,8,26,27,15,16,17,18,21,23,22,19,24,20,25/E:(1,2)(3,4)(15,16)(24,25)(26,27)/F:m/E:m/CRV:19.5,20.5/rA:41nCCCCCCCCCCCCCCNNN+N+O-O-OOOOOBrBrHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7;s9;;;s11;s12;s8s10;s4s11s12;s5;s6;s17;s18;d7;d8;d9;d17;d18;s13;s14;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-4,0;0,-1,0;-.866,-3.5,0;-.866,-2.5,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-3.5,0;.866,-1.5,0;-1.732,-4,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;0,-4.5,0;-.366,-2.5,0;-1.366,-2.5,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-4.366,1.8004,0;-3.8634,.9358,0;-1.8915,4.3747,0;-2.8915,4.3717,0;-1.299,-1.25,0;
Duplicates	DB04138_t0;DB04138_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04138_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04138_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04138_t0.sdf