CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13048_p0 (10806)

Formula C₂₃H₂₈N₄O₂

MW 392.5

InChIKey YQNRVGJCPCNMKT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 2.6553

PSA 68.17

MR 123.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.66872

PM7_Total_Energy_ev -4535.97989

PM7_Electronic_Energy_ev -37062.60355

PM7_Dipole_Debye 5.03544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 446.94

PM7_COSMO_Volue_cubic_ang 503.04

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.5827178597079246

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

SMILES c1ccc(cc1)CN2CCN(CC2)CC(=O)NN=Cc3cccc(c3O)CC=C

Canonical_SMILES C=CCc1cccc(c1O)/C=N/NC(=O)CN1CCN(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)/f/h25H

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)/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:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.0074,8.0127,0;.0074,7.0126,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-.8557,8.5177,0;-.8647,6.5126,0;.8674,-2.4976,0;-1.7277,8.0177,0;-1.7366,7.0126,0;-4.3228,8.533,0;-.8647,5.5126,0;-3.4538,9.0279,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.5908,8.5228,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-2.6041,6.5152,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;.4412,8.2614,0;.44,6.762,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.8535,9.0177,0;-4.7543,8.7856,0;-4.3257,8.033,0;-1.2977,5.2626,0;-3.4509,9.5279,0;-.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;-2.3382,8.9543,0;-2.8433,8.0913,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;-2.6056,6.0152,0;

Duplicates DB13048_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p0.sdf

Formula	C₂₃H₂₈N₄O₂
MW	392.5
InChIKey	YQNRVGJCPCNMKT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	2.6553
PSA	68.17
MR	123.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.66872
PM7_Total_Energy_ev	-4535.97989
PM7_Electronic_Energy_ev	-37062.60355
PM7_Dipole_Debye	5.03544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	446.94
PM7_COSMO_Volue_cubic_ang	503.04
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.5827178597079246
OPENEYE_Name	~{N}-[(~{E})-(3-allyl-2-hydroxy-phenyl)methyleneamino]-2-(4-benzylpiperazin-1-yl)acetamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CC(=O)NN=Cc3cccc(c3O)CC=C
Canonical_SMILES	C=CCc1cccc(c1O)/C=N/NC(=O)CN1CCN(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)/f/h25H
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)/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:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.0074,8.0127,0;.0074,7.0126,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-.8557,8.5177,0;-.8647,6.5126,0;.8674,-2.4976,0;-1.7277,8.0177,0;-1.7366,7.0126,0;-4.3228,8.533,0;-.8647,5.5126,0;-3.4538,9.0279,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.5908,8.5228,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-2.6041,6.5152,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;.4412,8.2614,0;.44,6.762,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.8535,9.0177,0;-4.7543,8.7856,0;-4.3257,8.033,0;-1.2977,5.2626,0;-3.4509,9.5279,0;-.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;-2.3382,8.9543,0;-2.8433,8.0913,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;-2.6056,6.0152,0;
Duplicates	DB13048_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13048_p0.sdf