CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07266 (6675)

Formula C₂₁H₂₄N₄O

MW 348.45

InChIKey AOMMPEGZDRAGRC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.0642

PSA 64.78

MR 107.969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.69595

PM7_Total_Energy_ev -3943.5582

PM7_Electronic_Energy_ev -33331.19622

PM7_Dipole_Debye 7.47774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 363.98

PM7_COSMO_Volue_cubic_ang 422.67

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.2700381556461156

OPENEYE_Name 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

SMILES c1c2c3c([nH]c2cc4c1N(C(=O)C4(C)C)CC)-c5c(c([nH]n5)C)CCC3

Canonical_SMILES CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c1c3CCCc2c1n[nH]c2C

InChI 1/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)

AuxInfo 1/1/N:20,17,18,19,21,15,14,13,1,2,11,6,5,3,4,7,8,10,9,12,16,23,24,22,25,26/E:(3,4)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3;;d2s3;s1d4;s6;d5s9;d6;;s5;s6;s13s14;s4s12;s11;s16;s16;;s20;d9;s7s10;s11s22;s8s12s21;d12;s1;s2;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:;1,1.7321,0;-.5,.866,0;1.5,.866,0;-1.4781,1.0739,0;-3.3717,2.2836,0;0,1.7321,0;1,0,0;-2.4254,2.6068,0;-1.5827,2.0685,0;-3.9715,3.0837,0;2.5827,-.3364,0;-2.1905,.3721,0;-3.7091,1.3422,0;-3.1834,.4915,0;2.4781,.6581,0;-4.9714,3.0688,0;2.6611,2.3985,0;3.4781,.6581,0;1.2533,-2.6994,0;1.4612,-1.7213,0;-2.4404,3.6067,0;-.6691,2.4752,0;-3.3959,3.9015,0;1.6691,-.7431,0;3.4487,-.8364,0;-.25,-.433,0;1.25,2.1651,0;-1.7692,.103,0;-2.3592,-.0986,0;-4.0652,.9913,0;-4.1304,1.6114,0;-3.1311,-.0057,0;-3.6565,.3299,0;-4.964,2.5688,0;-4.9789,3.5687,0;-5.4714,3.0613,0;2.1638,2.4508,0;3.1583,2.3463,0;2.7133,2.8958,0;3.4781,1.1581,0;3.4781,.1581,0;3.9781,.6581,0;1.7424,-2.8034,0;1.1494,-3.1885,0;.7642,-2.5955,0;.9721,-1.6173,0;1.9503,-1.8252,0;-.5652,2.9643,0;-3.5575,4.3746,0;

Duplicates DB07266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07266.sdf

Formula	C₂₁H₂₄N₄O
MW	348.45
InChIKey	AOMMPEGZDRAGRC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.0642
PSA	64.78
MR	107.969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.69595
PM7_Total_Energy_ev	-3943.5582
PM7_Electronic_Energy_ev	-33331.19622
PM7_Dipole_Debye	7.47774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	363.98
PM7_COSMO_Volue_cubic_ang	422.67
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.2700381556461156
OPENEYE_Name	5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILES	c1c2c3c([nH]c2cc4c1N(C(=O)C4(C)C)CC)-c5c(c([nH]n5)C)CCC3
Canonical_SMILES	CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c1c3CCCc2c1n[nH]c2C
InChI	1/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
AuxInfo	1/1/N:20,17,18,19,21,15,14,13,1,2,11,6,5,3,4,7,8,10,9,12,16,23,24,22,25,26/E:(3,4)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3;;d2s3;s1d4;s6;d5s9;d6;;s5;s6;s13s14;s4s12;s11;s16;s16;;s20;d9;s7s10;s11s22;s8s12s21;d12;s1;s2;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:;1,1.7321,0;-.5,.866,0;1.5,.866,0;-1.4781,1.0739,0;-3.3717,2.2836,0;0,1.7321,0;1,0,0;-2.4254,2.6068,0;-1.5827,2.0685,0;-3.9715,3.0837,0;2.5827,-.3364,0;-2.1905,.3721,0;-3.7091,1.3422,0;-3.1834,.4915,0;2.4781,.6581,0;-4.9714,3.0688,0;2.6611,2.3985,0;3.4781,.6581,0;1.2533,-2.6994,0;1.4612,-1.7213,0;-2.4404,3.6067,0;-.6691,2.4752,0;-3.3959,3.9015,0;1.6691,-.7431,0;3.4487,-.8364,0;-.25,-.433,0;1.25,2.1651,0;-1.7692,.103,0;-2.3592,-.0986,0;-4.0652,.9913,0;-4.1304,1.6114,0;-3.1311,-.0057,0;-3.6565,.3299,0;-4.964,2.5688,0;-4.9789,3.5687,0;-5.4714,3.0613,0;2.1638,2.4508,0;3.1583,2.3463,0;2.7133,2.8958,0;3.4781,1.1581,0;3.4781,.1581,0;3.9781,.6581,0;1.7424,-2.8034,0;1.1494,-3.1885,0;.7642,-2.5955,0;.9721,-1.6173,0;1.9503,-1.8252,0;-.5652,2.9643,0;-3.5575,4.3746,0;
Duplicates	DB07266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07266.sdf