CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3183_s0_p0 (1082)

Formula C₁₆H₁₉BrN₂

MW 319.24

InChIKey ZDIGNSYAACHWNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 3.9277

PSA 16.13

MR 83.514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.6947

PM7_Total_Energy_ev -2815.84318

PM7_Electronic_Energy_ev -20388.53692

PM7_Dipole_Debye 4.25667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 317.65

PM7_COSMO_Volue_cubic_ang 355.83

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.408417487388902

OPENEYE_Name (3~{S})-3-(4-bromophenyl)-~{N},~{N}-dimethyl-3-(2-pyridyl)propan-1-amine

SMILES c1ccnc(c1)C(c2ccc(cc2)Br)CCN(C)C

Canonical_SMILES CN(CC[C@H](c1ccccn1)c1ccc(cc1)Br)C

InChI 1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

InChI_3D 1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:12,13,1,2,7,3,4,5,6,14,8,15,9,10,16,11,19,17,18/E:(1,2)(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s14;s9s11s14;d8s11;s12s13s15;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;-.7573,4.6056,0;.7452,5.4672,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7588,4.1056,0;-.7559,5.1056,0;-1.2573,4.6071,0;.3129,5.7185,0;1.1775,5.2159,0;.9965,5.8995,0;1.6713,3.1164,0;.8038,2.6189,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;

Duplicates ChEBI3183_s0_p0;ChEBI3184_m1_s0_p0;ChEBI59269_p0;ChEBI59273_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p0.sdf

Formula	C₁₆H₁₉BrN₂
MW	319.24
InChIKey	ZDIGNSYAACHWNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	3.9277
PSA	16.13
MR	83.514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.6947
PM7_Total_Energy_ev	-2815.84318
PM7_Electronic_Energy_ev	-20388.53692
PM7_Dipole_Debye	4.25667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	317.65
PM7_COSMO_Volue_cubic_ang	355.83
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.408417487388902
OPENEYE_Name	(3~{S})-3-(4-bromophenyl)-~{N},~{N}-dimethyl-3-(2-pyridyl)propan-1-amine
SMILES	c1ccnc(c1)C(c2ccc(cc2)Br)CCN(C)C
Canonical_SMILES	CN(CC[C@H](c1ccccn1)c1ccc(cc1)Br)C
InChI	1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
InChI_3D	1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:12,13,1,2,7,3,4,5,6,14,8,15,9,10,16,11,19,17,18/E:(1,2)(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s14;s9s11s14;d8s11;s12s13s15;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;-.7573,4.6056,0;.7452,5.4672,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7588,4.1056,0;-.7559,5.1056,0;-1.2573,4.6071,0;.3129,5.7185,0;1.1775,5.2159,0;.9965,5.8995,0;1.6713,3.1164,0;.8038,2.6189,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;
Duplicates	ChEBI3183_s0_p0;ChEBI3184_m1_s0_p0;ChEBI59269_p0;ChEBI59273_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p0.sdf