CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06816 (6130)

Formula C₂₆H₂₈N₃

MW 382.53

InChIKey QMHSXPLYMTVAMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 5.3082

PSA 12.05

MR 126.375

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.40437

PM7_Total_Energy_ev -4122.92496

PM7_Electronic_Energy_ev -35396.69865

PM7_Dipole_Debye 10.69947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.767

PM7_LUMO_Energy_ev -4.542

PM7_COSMO_Area_square_ang 430.35

PM7_COSMO_Volue_cubic_ang 488.23

PM7_Electron_Affinity_ev 4.542

PM7_Ionization_Energy_ev 10.767

PM7_Energy_Gap_ev 6.225

PM7_Global_Hardness_ev 3.1125

PM7_Global_Softness_ev 0.321285140562249

PM7_Chemical_Potential_ev -7.6545

PM7_Electronigativity_ev 7.6545

PM7_Back_Donation_Energy_ev -0.778125

PM7_Electrophilicity_ev 9.412268313253012

OPENEYE_Name 2-[(~{E})-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-~{N},~{N},1-trimethyl-quinolin-1-ium-6-amine

SMILES c1ccc(cc1)n2c(cc(c2C)C=Cc3ccc4cc(ccc4[n+]3C)N(C)C)C

Canonical_SMILES CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C

InChI 1/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

InChI_3D 1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

AuxInfo 1/0/N:22,23,25,26,24,1,2,3,5,6,20,4,21,9,8,7,11,10,18,19,13,12,17,14,16,15,29,28,27/E:(3,4)(7,8)(9,10)/CRV:28+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;d4;;;s4s10;s11;d5s6;s7d12;s8d10;s9;d11;d13;s13;s17w20;s18;s19;;;;s14s18s19;s15d17s24;s16s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:10.4599,3.3714,0;9.8724,2.5622,0;10.0582,4.2872,0;2.6039,-.5053,0;8.873,2.6698,0;9.0588,4.3948,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;5.9878,4.3592,0;1.7371,0,0;5.879,3.3637,0;8.4611,3.5867,0;1.7414,1.0089,0;;3.4848,1.0014,0;6.9673,4.5605,0;6.7913,2.9503,0;5.0103,2.8683,0;5.005,1.8683,0;7.3774,5.4726,0;6.9938,1.971,0;2.6154,2.5125,0;-.8638,-1.5013,0;-1.732,-.0025,0;7.4669,3.6938,0;2.6125,1.5125,0;-.8653,-.5013,0;10.9571,3.3178,0;10.0752,2.1051,0;10.3538,4.6905,0;2.6011,-1.0053,0;8.5792,2.2652,0;8.858,4.8527,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;5.618,4.6958,0;4.5786,3.1206,0;5.4367,1.616,0;6.9214,5.6776,0;7.8334,5.2675,0;7.5825,5.9286,0;7.4834,2.0723,0;6.5042,1.8698,0;7.095,1.4814,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;

Duplicates DB06816

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06816.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06816.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06816.sdf

Formula	C₂₆H₂₈N₃
MW	382.53
InChIKey	QMHSXPLYMTVAMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	5.3082
PSA	12.05
MR	126.375
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.40437
PM7_Total_Energy_ev	-4122.92496
PM7_Electronic_Energy_ev	-35396.69865
PM7_Dipole_Debye	10.69947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.767
PM7_LUMO_Energy_ev	-4.542
PM7_COSMO_Area_square_ang	430.35
PM7_COSMO_Volue_cubic_ang	488.23
PM7_Electron_Affinity_ev	4.542
PM7_Ionization_Energy_ev	10.767
PM7_Energy_Gap_ev	6.225
PM7_Global_Hardness_ev	3.1125
PM7_Global_Softness_ev	0.321285140562249
PM7_Chemical_Potential_ev	-7.6545
PM7_Electronigativity_ev	7.6545
PM7_Back_Donation_Energy_ev	-0.778125
PM7_Electrophilicity_ev	9.412268313253012
OPENEYE_Name	2-[(~{E})-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-~{N},~{N},1-trimethyl-quinolin-1-ium-6-amine
SMILES	c1ccc(cc1)n2c(cc(c2C)C=Cc3ccc4cc(ccc4[n+]3C)N(C)C)C
Canonical_SMILES	CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C
InChI	1/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
InChI_3D	1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
AuxInfo	1/0/N:22,23,25,26,24,1,2,3,5,6,20,4,21,9,8,7,11,10,18,19,13,12,17,14,16,15,29,28,27/E:(3,4)(7,8)(9,10)/CRV:28+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;d4;;;s4s10;s11;d5s6;s7d12;s8d10;s9;d11;d13;s13;s17w20;s18;s19;;;;s14s18s19;s15d17s24;s16s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:10.4599,3.3714,0;9.8724,2.5622,0;10.0582,4.2872,0;2.6039,-.5053,0;8.873,2.6698,0;9.0588,4.3948,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;5.9878,4.3592,0;1.7371,0,0;5.879,3.3637,0;8.4611,3.5867,0;1.7414,1.0089,0;;3.4848,1.0014,0;6.9673,4.5605,0;6.7913,2.9503,0;5.0103,2.8683,0;5.005,1.8683,0;7.3774,5.4726,0;6.9938,1.971,0;2.6154,2.5125,0;-.8638,-1.5013,0;-1.732,-.0025,0;7.4669,3.6938,0;2.6125,1.5125,0;-.8653,-.5013,0;10.9571,3.3178,0;10.0752,2.1051,0;10.3538,4.6905,0;2.6011,-1.0053,0;8.5792,2.2652,0;8.858,4.8527,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;5.618,4.6958,0;4.5786,3.1206,0;5.4367,1.616,0;6.9214,5.6776,0;7.8334,5.2675,0;7.5825,5.9286,0;7.4834,2.0723,0;6.5042,1.8698,0;7.095,1.4814,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;
Duplicates	DB06816
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06816.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06816.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06816.sdf