CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09019_p0 (8663)

Formula C₁₄H₂₀Br₂N₂

MW 376.13

InChIKey OJGDCBLYJGHCIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.1395

PSA 29.26

MR 85.6434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.77294

PM7_Total_Energy_ev -2807.1323

PM7_Electronic_Energy_ev -20458.45648

PM7_Dipole_Debye 4.66702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 309.53

PM7_COSMO_Volue_cubic_ang 357.13

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.37123721259068

OPENEYE_Name 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline

SMILES c1c(c(c(cc1Br)Br)N)CN(C2CCCCC2)C

Canonical_SMILES Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N

InChI 1/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3

InChI_3D 1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3

AuxInfo 1/0/N:13,7,8,9,10,11,1,2,14,3,5,12,6,4,17,18,15,16/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCNNBrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;s7;s8;s9;s10s11;;s3;s4;s12s13s14;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.8886,-3.7944,0;-4.2329,-2.8555,0;-2.9044,-3.9714,0;-3.5864,-2.0858,0;-2.2578,-3.2017,0;-2.5956,-2.255,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-3.8894,-4.2944,0;-4.381,-3.8814,0;-4.6655,-3.1061,0;-4.5545,-2.4726,0;-2.4717,-4.2221,0;-3.0765,-4.4408,0;-4.0197,-1.8364,0;-3.417,-1.6154,0;-1.8237,-2.9537,0;-1.9374,-3.5855,0;-2.1029,-2.1694,0;-3.2155,.4271,0;-3.7142,-.4396,0;-3.8982,.2431,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB09019_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p0.sdf

Formula	C₁₄H₂₀Br₂N₂
MW	376.13
InChIKey	OJGDCBLYJGHCIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.1395
PSA	29.26
MR	85.6434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.77294
PM7_Total_Energy_ev	-2807.1323
PM7_Electronic_Energy_ev	-20458.45648
PM7_Dipole_Debye	4.66702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	309.53
PM7_COSMO_Volue_cubic_ang	357.13
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.37123721259068
OPENEYE_Name	2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline
SMILES	c1c(c(c(cc1Br)Br)N)CN(C2CCCCC2)C
Canonical_SMILES	Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N
InChI	1/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
InChI_3D	1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
AuxInfo	1/0/N:13,7,8,9,10,11,1,2,14,3,5,12,6,4,17,18,15,16/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCNNBrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;s7;s8;s9;s10s11;;s3;s4;s12s13s14;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.8886,-3.7944,0;-4.2329,-2.8555,0;-2.9044,-3.9714,0;-3.5864,-2.0858,0;-2.2578,-3.2017,0;-2.5956,-2.255,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-3.8894,-4.2944,0;-4.381,-3.8814,0;-4.6655,-3.1061,0;-4.5545,-2.4726,0;-2.4717,-4.2221,0;-3.0765,-4.4408,0;-4.0197,-1.8364,0;-3.417,-1.6154,0;-1.8237,-2.9537,0;-1.9374,-3.5855,0;-2.1029,-2.1694,0;-3.2155,.4271,0;-3.7142,-.4396,0;-3.8982,.2431,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB09019_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p0.sdf