CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3183_s0_p7 (1083)

Formula C₁₆H₂₀BrN₂

MW 320.25

InChIKey ZDIGNSYAACHWNL-HQXUJQRONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 2.5106

PSA 17.33

MR 84.7717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.19496

PM7_Total_Energy_ev -2823.14648

PM7_Electronic_Energy_ev -20820.14847

PM7_Dipole_Debye 20.73481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.549

PM7_LUMO_Energy_ev -3.779

PM7_COSMO_Area_square_ang 317.24

PM7_COSMO_Volue_cubic_ang 360.27

PM7_Electron_Affinity_ev 3.779

PM7_Ionization_Energy_ev 11.549

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -7.664

PM7_Electronigativity_ev 7.664

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 7.5594460746460745

OPENEYE_Name [(3~{S})-3-(4-bromophenyl)-3-(2-pyridyl)propyl]-dimethyl-ammonium

SMILES c1ccnc(c1)C(c2ccc(cc2)Br)CC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC16H20BrN2/h19H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.1102,5.1001,0;-.2548,5.4701,0;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;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;-.1911,4.3539,0;

Duplicates ChEBI3183_s0_p7;ChEBI3184_m1_s0_p7;ChEBI59269_p7;ChEBI59273_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p7.sdf

Formula	C₁₆H₂₀BrN₂
MW	320.25
InChIKey	ZDIGNSYAACHWNL-HQXUJQRONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	2.5106
PSA	17.33
MR	84.7717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.19496
PM7_Total_Energy_ev	-2823.14648
PM7_Electronic_Energy_ev	-20820.14847
PM7_Dipole_Debye	20.73481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.549
PM7_LUMO_Energy_ev	-3.779
PM7_COSMO_Area_square_ang	317.24
PM7_COSMO_Volue_cubic_ang	360.27
PM7_Electron_Affinity_ev	3.779
PM7_Ionization_Energy_ev	11.549
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-7.664
PM7_Electronigativity_ev	7.664
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	7.5594460746460745
OPENEYE_Name	[(3~{S})-3-(4-bromophenyl)-3-(2-pyridyl)propyl]-dimethyl-ammonium
SMILES	c1ccnc(c1)C(c2ccc(cc2)Br)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC16H20BrN2/h19H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.1102,5.1001,0;-.2548,5.4701,0;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;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;-.1911,4.3539,0;
Duplicates	ChEBI3183_s0_p7;ChEBI3184_m1_s0_p7;ChEBI59269_p7;ChEBI59273_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3183_s0_p7.sdf