CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16051 (12772)

Formula C₁₉H₁₆BrN₃O

MW 382.26

InChIKey IVAUEQVCSQZMGV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.57558

PSA 65.78

MR 97.6337

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.01275

PM7_Total_Energy_ev -3624.4161

PM7_Electronic_Energy_ev -25385.09345

PM7_Dipole_Debye 3.44583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 383.37

PM7_COSMO_Volue_cubic_ang 414.44

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -5.7255

PM7_Electronigativity_ev 5.7255

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 4.140627794619174

OPENEYE_Name (2~{E},4~{E})-5-(6-bromo-2-pyridyl)-2-cyano-~{N}-[(1~{S})-1-phenylethyl]penta-2,4-dienamide

SMILES C(#N)C(=CC=Cc1cccc(n1)Br)C(=O)NC(c2ccccc2)C

Canonical_SMILES N#C/C(=CC=Cc1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C

InChI 1/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1

AuxInfo 1/1/N:18,2,3,4,14,5,6,7,15,13,8,9,1,19,10,16,11,12,17,24,20,22,21,23/E:(3,4)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d9;s11;w13;s14;s1w15;s16;;s10s18;t1;d11s12;s17s19;d17;s12;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s18;s18;s18;s19;s22;/rC:-1.7438,5.0001,0;-1.04,9.7588,0;-1.54,8.8928,0;-.04,9.7647,0;;-1.0348,8.0237,0;.4652,8.8956,0;-.8675,.4975,0;.8675,.4975,0;-.0297,8.0207,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-1.7379,3.0001,0;-.8734,3.5027,0;-.8764,4.5027,0;-.0118,5.0052,0;1.3523,5.6432,0;.8498,6.5078,0;-2.6113,5.4976,0;0,2.0104,0;-.0148,6.0052,0;.8557,4.5078,0;1.735,2.0001,0;-1.2913,10.1911,0;-2.04,8.892,0;.2081,10.1988,0;0,-.5,0;-1.2848,7.5907,0;.9652,8.8986,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-2.1717,3.2489,0;-.4397,3.254,0;.9201,5.392,0;1.7846,5.8945,0;1.6036,5.211,0;1.2821,6.7591,0;-.4485,6.254,0;

Duplicates DB16051

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16051.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16051.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16051.sdf

Formula	C₁₉H₁₆BrN₃O
MW	382.26
InChIKey	IVAUEQVCSQZMGV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.57558
PSA	65.78
MR	97.6337
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.01275
PM7_Total_Energy_ev	-3624.4161
PM7_Electronic_Energy_ev	-25385.09345
PM7_Dipole_Debye	3.44583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	383.37
PM7_COSMO_Volue_cubic_ang	414.44
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-5.7255
PM7_Electronigativity_ev	5.7255
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	4.140627794619174
OPENEYE_Name	(2~{E},4~{E})-5-(6-bromo-2-pyridyl)-2-cyano-~{N}-[(1~{S})-1-phenylethyl]penta-2,4-dienamide
SMILES	C(#N)C(=CC=Cc1cccc(n1)Br)C(=O)NC(c2ccccc2)C
Canonical_SMILES	N#C/C(=CC=Cc1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C
InChI	1/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1
AuxInfo	1/1/N:18,2,3,4,14,5,6,7,15,13,8,9,1,19,10,16,11,12,17,24,20,22,21,23/E:(3,4)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d9;s11;w13;s14;s1w15;s16;;s10s18;t1;d11s12;s17s19;d17;s12;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s18;s18;s18;s19;s22;/rC:-1.7438,5.0001,0;-1.04,9.7588,0;-1.54,8.8928,0;-.04,9.7647,0;;-1.0348,8.0237,0;.4652,8.8956,0;-.8675,.4975,0;.8675,.4975,0;-.0297,8.0207,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-1.7379,3.0001,0;-.8734,3.5027,0;-.8764,4.5027,0;-.0118,5.0052,0;1.3523,5.6432,0;.8498,6.5078,0;-2.6113,5.4976,0;0,2.0104,0;-.0148,6.0052,0;.8557,4.5078,0;1.735,2.0001,0;-1.2913,10.1911,0;-2.04,8.892,0;.2081,10.1988,0;0,-.5,0;-1.2848,7.5907,0;.9652,8.8986,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-2.1717,3.2489,0;-.4397,3.254,0;.9201,5.392,0;1.7846,5.8945,0;1.6036,5.211,0;1.2821,6.7591,0;-.4485,6.254,0;
Duplicates	DB16051
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16051.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16051.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16051.sdf