CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09019_p7 (8664)

Formula C₁₄H₂₁Br₂N₂

MW 377.14

InChIKey OJGDCBLYJGHCIH-VRKVRRJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 3.7224

PSA 30.46

MR 86.9011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.61435

PM7_Total_Energy_ev -2814.34461

PM7_Electronic_Energy_ev -20928.23857

PM7_Dipole_Debye 11.28092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.353

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 309.36

PM7_COSMO_Volue_cubic_ang 360.39

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 12.353

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -8.176

PM7_Electronigativity_ev 8.176

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 8.001792674168064

OPENEYE_Name (~{R})-(2-amino-3,5-dibromo-phenyl)methyl-cyclohexyl-methyl-ammonium

SMILES c1c(c(c(cc1Br)Br)N)C[NH+](C2CCCCC2)C

Canonical_SMILES Brc1cc(Br)c(c(c1)C[N@H+](C1CCCCC1)C)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/p+1/fC14H21Br2N2/h18H/q+1

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/p+1

AuxInfo 1/1/N:13,7,8,9,10,11,1,2,14,3,5,12,6,4,17,18,15,16/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+BrBrHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.7935,-3.2737,0;-3.8088,-3.0995,0;-5.4411,-2.5117,0;-3.4682,-2.1538,0;-5.1006,-1.566,0;-4.1124,-1.3822,0;-3.0994,.3603,0;-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;-5.2254,-3.5256,0;-4.6213,-3.7431,0;-3.808,-3.5995,0;-3.3161,-3.1852,0;-5.8752,-2.2636,0;-5.7605,-2.8965,0;-3.0348,-2.4032,0;-3.1466,-1.7709,0;-5.1043,-1.066,0;-5.5934,-1.4818,0;-4.2859,-.9133,0;-2.6667,.6109,0;-3.532,.1097,0;-3.35,.7929,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-2.3475,-.9377,0;

Duplicates DB09019_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p7.sdf

Formula	C₁₄H₂₁Br₂N₂
MW	377.14
InChIKey	OJGDCBLYJGHCIH-VRKVRRJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	3.7224
PSA	30.46
MR	86.9011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.61435
PM7_Total_Energy_ev	-2814.34461
PM7_Electronic_Energy_ev	-20928.23857
PM7_Dipole_Debye	11.28092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.353
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	309.36
PM7_COSMO_Volue_cubic_ang	360.39
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	12.353
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-8.176
PM7_Electronigativity_ev	8.176
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	8.001792674168064
OPENEYE_Name	(~{R})-(2-amino-3,5-dibromo-phenyl)methyl-cyclohexyl-methyl-ammonium
SMILES	c1c(c(c(cc1Br)Br)N)C[NH+](C2CCCCC2)C
Canonical_SMILES	Brc1cc(Br)c(c(c1)C[N@H+](C1CCCCC1)C)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/p+1/fC14H21Br2N2/h18H/q+1
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/p+1
AuxInfo	1/1/N:13,7,8,9,10,11,1,2,14,3,5,12,6,4,17,18,15,16/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+BrBrHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.7935,-3.2737,0;-3.8088,-3.0995,0;-5.4411,-2.5117,0;-3.4682,-2.1538,0;-5.1006,-1.566,0;-4.1124,-1.3822,0;-3.0994,.3603,0;-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;-5.2254,-3.5256,0;-4.6213,-3.7431,0;-3.808,-3.5995,0;-3.3161,-3.1852,0;-5.8752,-2.2636,0;-5.7605,-2.8965,0;-3.0348,-2.4032,0;-3.1466,-1.7709,0;-5.1043,-1.066,0;-5.5934,-1.4818,0;-4.2859,-.9133,0;-2.6667,.6109,0;-3.532,.1097,0;-3.35,.7929,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-2.3475,-.9377,0;
Duplicates	DB09019_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09019_p7.sdf