CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07041 (6390)

Formula C₂₄H₂₄N₆O₂

MW 428.49

InChIKey FDJWFDQRPKKBFA-CFFBOFBGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.2424

PSA 129.04

MR 124.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.20792

PM7_Total_Energy_ev -4978.75364

PM7_Electronic_Energy_ev -46919.15617

PM7_Dipole_Debye 1.51213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 389.29

PM7_COSMO_Volue_cubic_ang 520.65

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.0450210618145563

OPENEYE_Name ~{N}-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methyl-propyl]-4-phenoxy-benzamide

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=O)NCC(c3ccc4c(n3)nc(nc4N)N)(C)C

Canonical_SMILES Nc1nc(N)c2c(n1)nc(cc2)C(CNC(=O)c1ccc(cc1)Oc1ccccc1)(C)C

InChI 1/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)/f/h27H,25-26H2

InChI_3D 1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)

AuxInfo 1/1/N:21,22,1,2,3,7,8,5,6,9,10,4,11,23,13,14,15,12,16,18,17,20,19,24,28,29,30,25,27,26,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d5;s6;d4;s4;s5d6;d7s8;s9d10;s11;d12;s12;;s13;;;;s16s21s22s23;d16s17;s17d19;d18s19;s18;s19;s20s23;d20;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s28;s28;s29;s29;s30;/rC:7.5859,-7.1415,0;6.7184,-6.6439,0;8.4534,-6.6441,0;-.8736,1.5102,0;5.8441,-1.3732,0;4.9764,-2.8756,0;6.7186,-5.6387,0;8.4536,-5.6389,0;6.7146,-1.8759,0;5.8469,-3.3783,0;-.0013,1.0057,0;-1.739,1.0035,0;4.9794,-1.8756,0;7.5861,-5.1311,0;6.7204,-2.881,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;4.1135,-1.3755,0;2.0155,-.0092,0;1.0153,-1.7411,0;2.3814,-1.3753,0;1.5154,-.8752,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;3.2474,-1.8754,0;4.1136,-.3755,0;7.5863,-3.3811,0;7.5858,-7.6415,0;6.2858,-6.8945,0;8.8861,-6.8948,0;-.8749,2.0102,0;5.8434,-.8732,0;4.543,-3.1249,0;6.2848,-5.3899,0;8.8873,-5.3902,0;7.1469,-1.6246,0;5.8453,-3.8783,0;.4316,1.2558,0;2.4485,-.2593,0;1.5826,.2408,0;2.2656,.4238,0;1.4483,-1.9912,0;.5824,-1.4911,0;.7653,-2.1741,0;2.6315,-.9423,0;2.1314,-1.8083,0;-2.1739,2.7613,0;-3.0399,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;3.2473,-2.3754,0;

Duplicates DB07041

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07041.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07041.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07041.sdf

Formula	C₂₄H₂₄N₆O₂
MW	428.49
InChIKey	FDJWFDQRPKKBFA-CFFBOFBGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.2424
PSA	129.04
MR	124.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.20792
PM7_Total_Energy_ev	-4978.75364
PM7_Electronic_Energy_ev	-46919.15617
PM7_Dipole_Debye	1.51213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	389.29
PM7_COSMO_Volue_cubic_ang	520.65
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.0450210618145563
OPENEYE_Name	~{N}-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methyl-propyl]-4-phenoxy-benzamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=O)NCC(c3ccc4c(n3)nc(nc4N)N)(C)C
Canonical_SMILES	Nc1nc(N)c2c(n1)nc(cc2)C(CNC(=O)c1ccc(cc1)Oc1ccccc1)(C)C
InChI	1/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)/f/h27H,25-26H2
InChI_3D	1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
AuxInfo	1/1/N:21,22,1,2,3,7,8,5,6,9,10,4,11,23,13,14,15,12,16,18,17,20,19,24,28,29,30,25,27,26,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d5;s6;d4;s4;s5d6;d7s8;s9d10;s11;d12;s12;;s13;;;;s16s21s22s23;d16s17;s17d19;d18s19;s18;s19;s20s23;d20;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s28;s28;s29;s29;s30;/rC:7.5859,-7.1415,0;6.7184,-6.6439,0;8.4534,-6.6441,0;-.8736,1.5102,0;5.8441,-1.3732,0;4.9764,-2.8756,0;6.7186,-5.6387,0;8.4536,-5.6389,0;6.7146,-1.8759,0;5.8469,-3.3783,0;-.0013,1.0057,0;-1.739,1.0035,0;4.9794,-1.8756,0;7.5861,-5.1311,0;6.7204,-2.881,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;4.1135,-1.3755,0;2.0155,-.0092,0;1.0153,-1.7411,0;2.3814,-1.3753,0;1.5154,-.8752,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;3.2474,-1.8754,0;4.1136,-.3755,0;7.5863,-3.3811,0;7.5858,-7.6415,0;6.2858,-6.8945,0;8.8861,-6.8948,0;-.8749,2.0102,0;5.8434,-.8732,0;4.543,-3.1249,0;6.2848,-5.3899,0;8.8873,-5.3902,0;7.1469,-1.6246,0;5.8453,-3.8783,0;.4316,1.2558,0;2.4485,-.2593,0;1.5826,.2408,0;2.2656,.4238,0;1.4483,-1.9912,0;.5824,-1.4911,0;.7653,-2.1741,0;2.6315,-.9423,0;2.1314,-1.8083,0;-2.1739,2.7613,0;-3.0399,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;3.2473,-2.3754,0;
Duplicates	DB07041
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07041.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07041.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07041.sdf