CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09018_p7 (8662)

Formula C₁₄H₂₃BrN₃O₂

MW 345.26

InChIKey GIYAQDDTCWHPPL-QGWMSFCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.6665

PSA 68.79

MR 86.2233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.32269

PM7_Total_Energy_ev -3395.95204

PM7_Electronic_Energy_ev -24776.24514

PM7_Dipole_Debye 18.24054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.904

PM7_LUMO_Energy_ev -3.435

PM7_COSMO_Area_square_ang 338.49

PM7_COSMO_Volue_cubic_ang 373.23

PM7_Electron_Affinity_ev 3.435

PM7_Ionization_Energy_ev 10.904

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -7.1695

PM7_Electronigativity_ev 7.1695

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 6.882009673316374

OPENEYE_Name 2-[(4-amino-5-bromo-2-methoxy-benzoyl)amino]ethyl-diethyl-ammonium

SMILES c1c(c(cc(c1Br)N)OC)C(=O)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCNC(=O)c1cc(Br)c(cc1OC)N)CC

InChI 1/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1/fC14H23BrN3O2/h17-18H/q+1

InChI_3D 1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1

AuxInfo 1/1/N:8,9,10,11,12,13,14,1,2,3,6,4,5,7,20,15,16,17,18,19/E:(1,2)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s8;s9;;s13;s4;s7s13;s11s12s14;d7;s5s10;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;6.198,.7218,0;6.926,-2.0113,0;.866,-1.5,0;5.6967,-.1435,0;6.0607,-1.51,0;3.4648,-.0063,0;4.3301,-.5075,0;-1.735,2.0001,0;2.5995,.495,0;5.1954,-1.0088,0;1.7313,-1.0038,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;5.7653,.9724,0;6.6306,.4712,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.6003,.995,0;4.9448,-1.4414,0;

Duplicates DB09018_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09018_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09018_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09018_p7.sdf

Formula	C₁₄H₂₃BrN₃O₂
MW	345.26
InChIKey	GIYAQDDTCWHPPL-QGWMSFCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.6665
PSA	68.79
MR	86.2233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.32269
PM7_Total_Energy_ev	-3395.95204
PM7_Electronic_Energy_ev	-24776.24514
PM7_Dipole_Debye	18.24054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.904
PM7_LUMO_Energy_ev	-3.435
PM7_COSMO_Area_square_ang	338.49
PM7_COSMO_Volue_cubic_ang	373.23
PM7_Electron_Affinity_ev	3.435
PM7_Ionization_Energy_ev	10.904
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-7.1695
PM7_Electronigativity_ev	7.1695
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	6.882009673316374
OPENEYE_Name	2-[(4-amino-5-bromo-2-methoxy-benzoyl)amino]ethyl-diethyl-ammonium
SMILES	c1c(c(cc(c1Br)N)OC)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCNC(=O)c1cc(Br)c(cc1OC)N)CC
InChI	1/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1/fC14H23BrN3O2/h17-18H/q+1
InChI_3D	1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1
AuxInfo	1/1/N:8,9,10,11,12,13,14,1,2,3,6,4,5,7,20,15,16,17,18,19/E:(1,2)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s8;s9;;s13;s4;s7s13;s11s12s14;d7;s5s10;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;6.198,.7218,0;6.926,-2.0113,0;.866,-1.5,0;5.6967,-.1435,0;6.0607,-1.51,0;3.4648,-.0063,0;4.3301,-.5075,0;-1.735,2.0001,0;2.5995,.495,0;5.1954,-1.0088,0;1.7313,-1.0038,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;5.7653,.9724,0;6.6306,.4712,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.6003,.995,0;4.9448,-1.4414,0;
Duplicates	DB09018_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09018_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09018_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09018_p7.sdf