CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08351_p7 (7942)

Formula C₂₅H₃₀N₅O₂

MW 432.54

InChIKey MNEXDVSJIUQQRH-CMKQOTHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.8575

PSA 80.58

MR 130.522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.03528

PM7_Total_Energy_ev -4989.00298

PM7_Electronic_Energy_ev -42603.36399

PM7_Dipole_Debye 32.67698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -4.315

PM7_COSMO_Area_square_ang 476.65

PM7_COSMO_Volue_cubic_ang 536.88

PM7_Electron_Affinity_ev 4.315

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 6.512

PM7_Global_Hardness_ev 3.256

PM7_Global_Softness_ev 0.3071253071253071

PM7_Chemical_Potential_ev -7.571

PM7_Electronigativity_ev 7.571

PM7_Back_Donation_Energy_ev -0.814

PM7_Electrophilicity_ev 8.802217598280098

OPENEYE_Name ~{N}-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ium-4-ylethylamino)quinazolin-6-yl]benzamide

SMILES c1cc2c(cc1c3cc(ccc3C)C(=O)NC4CC4)cnc(n2)NCC[NH+]5CCOCC5

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCC[NH+]1CCOCC1)C(=O)NC1CC1

InChI 1/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)/p+1/fC25H30N5O2/h26,28,30H/q+1

InChI_3D 1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)/p+1

AuxInfo 1/1/N:23,3,2,1,16,17,4,25,24,18,19,20,21,5,6,7,12,9,11,8,22,10,13,15,14,29,26,30,27,28,31,32/E:(5,6)(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;s1d5;s6s9;s2d6;s3d10;s4s8;;s11;;s16;;;s18;s19;s16s17;s12;;s24;s7d14;d13s14;s18s19s24;s14s25;s15s22;d15;s20s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s28;/rC:0,1.0056,0;-3.2448,-1.8901,0;-3.2492,-.8849,0;.8679,1.5135,0;.8679,-.4977,0;-1.5098,-1.8824,0;2.6038,-.4989,0;1.7371,0,0;;-1.5143,-.8772,0;-2.3751,-2.3837,0;-2.384,-.3734,0;1.7358,1.0056,0;3.4735,1.0079,0;-2.3707,-3.3837,0;-.5108,-5.0502,0;-1.1499,-5.8193,0;3.9922,6.1965,0;5.3228,5.0829,0;4.6374,6.9673,0;5.9679,5.8538,0;-1.4981,-4.8799,0;-2.3884,.6266,0;4.3387,3.5082,0;4.3391,2.5082,0;3.4748,.0023,0;2.6012,1.5123,0;4.3382,5.2582,0;4.3394,1.5082,0;-1.5025,-3.8799,0;-3.2345,-3.8875,0;5.6285,6.7999,0;-.4337,1.2543,0;-3.6763,-2.1426,0;-3.6841,-.6381,0;.8679,2.0135,0;.8677,-.9977,0;-1.0761,-2.1311,0;2.6038,-.9989,0;-.0767,-5.2983,0;-.3417,-4.5797,0;-1.5815,-6.0717,0;-.8265,-6.2007,0;3.56,5.9451,0;3.67,6.5788,0;5.7558,4.8331,0;5.1514,4.6132,0;4.2036,7.2159,0;4.8059,7.438,0;6.4016,6.1026,0;6.289,5.4705,0;-1.99,-4.9692,0;-1.8884,.6288,0;-2.8884,.6244,0;-2.3906,1.1266,0;3.8387,3.508,0;4.8387,3.5083,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;-1.0706,-3.628,0;3.846,5.1702,0;

Duplicates DB08351_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p7.sdf

Formula	C₂₅H₃₀N₅O₂
MW	432.54
InChIKey	MNEXDVSJIUQQRH-CMKQOTHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.8575
PSA	80.58
MR	130.522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.03528
PM7_Total_Energy_ev	-4989.00298
PM7_Electronic_Energy_ev	-42603.36399
PM7_Dipole_Debye	32.67698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-4.315
PM7_COSMO_Area_square_ang	476.65
PM7_COSMO_Volue_cubic_ang	536.88
PM7_Electron_Affinity_ev	4.315
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	6.512
PM7_Global_Hardness_ev	3.256
PM7_Global_Softness_ev	0.3071253071253071
PM7_Chemical_Potential_ev	-7.571
PM7_Electronigativity_ev	7.571
PM7_Back_Donation_Energy_ev	-0.814
PM7_Electrophilicity_ev	8.802217598280098
OPENEYE_Name	~{N}-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ium-4-ylethylamino)quinazolin-6-yl]benzamide
SMILES	c1cc2c(cc1c3cc(ccc3C)C(=O)NC4CC4)cnc(n2)NCC[NH+]5CCOCC5
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCC[NH+]1CCOCC1)C(=O)NC1CC1
InChI	1/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)/p+1/fC25H30N5O2/h26,28,30H/q+1
InChI_3D	1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)/p+1
AuxInfo	1/1/N:23,3,2,1,16,17,4,25,24,18,19,20,21,5,6,7,12,9,11,8,22,10,13,15,14,29,26,30,27,28,31,32/E:(5,6)(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;s1d5;s6s9;s2d6;s3d10;s4s8;;s11;;s16;;;s18;s19;s16s17;s12;;s24;s7d14;d13s14;s18s19s24;s14s25;s15s22;d15;s20s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s28;/rC:0,1.0056,0;-3.2448,-1.8901,0;-3.2492,-.8849,0;.8679,1.5135,0;.8679,-.4977,0;-1.5098,-1.8824,0;2.6038,-.4989,0;1.7371,0,0;;-1.5143,-.8772,0;-2.3751,-2.3837,0;-2.384,-.3734,0;1.7358,1.0056,0;3.4735,1.0079,0;-2.3707,-3.3837,0;-.5108,-5.0502,0;-1.1499,-5.8193,0;3.9922,6.1965,0;5.3228,5.0829,0;4.6374,6.9673,0;5.9679,5.8538,0;-1.4981,-4.8799,0;-2.3884,.6266,0;4.3387,3.5082,0;4.3391,2.5082,0;3.4748,.0023,0;2.6012,1.5123,0;4.3382,5.2582,0;4.3394,1.5082,0;-1.5025,-3.8799,0;-3.2345,-3.8875,0;5.6285,6.7999,0;-.4337,1.2543,0;-3.6763,-2.1426,0;-3.6841,-.6381,0;.8679,2.0135,0;.8677,-.9977,0;-1.0761,-2.1311,0;2.6038,-.9989,0;-.0767,-5.2983,0;-.3417,-4.5797,0;-1.5815,-6.0717,0;-.8265,-6.2007,0;3.56,5.9451,0;3.67,6.5788,0;5.7558,4.8331,0;5.1514,4.6132,0;4.2036,7.2159,0;4.8059,7.438,0;6.4016,6.1026,0;6.289,5.4705,0;-1.99,-4.9692,0;-1.8884,.6288,0;-2.8884,.6244,0;-2.3906,1.1266,0;3.8387,3.508,0;4.8387,3.5083,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;-1.0706,-3.628,0;3.846,5.1702,0;
Duplicates	DB08351_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p7.sdf