CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13048_p7 (10807)

Formula C₂₃H₂₉N₄O₂

MW 393.51

InChIKey YQNRVGJCPCNMKT-VBKRIBCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 2.8695

PSA 69.37

MR 124.83

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.74647

PM7_Total_Energy_ev -4543.39416

PM7_Electronic_Energy_ev -36813.24105

PM7_Dipole_Debye 9.35939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.199

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 449.51

PM7_COSMO_Volue_cubic_ang 506.42

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 11.199

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -7.527

PM7_Electronigativity_ev 7.527

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 7.714560049019608

OPENEYE_Name ~{N}-[(~{E})-(3-allyl-2-hydroxy-phenyl)methyleneamino]-2-(4-benzylpiperazin-1-ium-1-yl)acetamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CC(=O)NN=Cc3cccc(c3O)CC=C

Canonical_SMILES C=CCc1cccc(c1O)/C=N/NC(=O)C[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/p+1/fC23H29N4O2/h25,27H/q+1

InChI_3D 1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/p+1/b24-16+

AuxInfo 1/1/N:13,15,1,2,3,4,21,6,7,8,5,17,18,19,20,14,22,23,10,11,9,16,12,24,27,25,26,28,29/E:(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s9;d13;;;;s17;s18;s11s15;s10;s16;w14;s17s18s22;s19s20s23;s16s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;s26;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-5.7952,5.3798,0;-5.1509,4.615,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-5.4605,6.3221,0;-4.1618,4.7943,0;.8674,-2.4976,0;-4.4714,6.5015,0;-3.817,5.7385,0;-4.4509,9.1472,0;-3.5175,4.0295,0;-3.8021,8.3862,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1367,7.4438,0;.8674,-1.4976,0;-.2601,2.851,0;-2.5331,4.2051,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-2.8331,5.917,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-6.2871,5.2905,0;-5.3203,4.1445,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-5.7843,6.7031,0;-4.2835,9.6183,0;-4.9426,9.0565,0;-3.6876,3.5594,0;-3.3104,8.4768,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.6656,7.2765,0;-4.6079,7.6112,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;-2.5098,5.5355,0;1.1895,1.895,0;

Duplicates DB13048_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p7.sdf

Formula	C₂₃H₂₉N₄O₂
MW	393.51
InChIKey	YQNRVGJCPCNMKT-VBKRIBCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	2.8695
PSA	69.37
MR	124.83
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.74647
PM7_Total_Energy_ev	-4543.39416
PM7_Electronic_Energy_ev	-36813.24105
PM7_Dipole_Debye	9.35939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.199
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	449.51
PM7_COSMO_Volue_cubic_ang	506.42
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	11.199
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-7.527
PM7_Electronigativity_ev	7.527
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	7.714560049019608
OPENEYE_Name	~{N}-[(~{E})-(3-allyl-2-hydroxy-phenyl)methyleneamino]-2-(4-benzylpiperazin-1-ium-1-yl)acetamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CC(=O)NN=Cc3cccc(c3O)CC=C
Canonical_SMILES	C=CCc1cccc(c1O)/C=N/NC(=O)C[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/p+1/fC23H29N4O2/h25,27H/q+1
InChI_3D	1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/p+1/b24-16+
AuxInfo	1/1/N:13,15,1,2,3,4,21,6,7,8,5,17,18,19,20,14,22,23,10,11,9,16,12,24,27,25,26,28,29/E:(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s9;d13;;;;s17;s18;s11s15;s10;s16;w14;s17s18s22;s19s20s23;s16s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;s26;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-5.7952,5.3798,0;-5.1509,4.615,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-5.4605,6.3221,0;-4.1618,4.7943,0;.8674,-2.4976,0;-4.4714,6.5015,0;-3.817,5.7385,0;-4.4509,9.1472,0;-3.5175,4.0295,0;-3.8021,8.3862,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1367,7.4438,0;.8674,-1.4976,0;-.2601,2.851,0;-2.5331,4.2051,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-2.8331,5.917,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-6.2871,5.2905,0;-5.3203,4.1445,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-5.7843,6.7031,0;-4.2835,9.6183,0;-4.9426,9.0565,0;-3.6876,3.5594,0;-3.3104,8.4768,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.6656,7.2765,0;-4.6079,7.6112,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;-2.5098,5.5355,0;1.1895,1.895,0;
Duplicates	DB13048_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p7.sdf