CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08351_p0 (7941)

Formula C₂₅H₂₉N₅O₂

MW 431.54

InChIKey MNEXDVSJIUQQRH-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.6433

PSA 79.38

MR 129.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.33297

PM7_Total_Energy_ev -4982.08738

PM7_Electronic_Energy_ev -42138.61649

PM7_Dipole_Debye 4.2671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 474.81

PM7_COSMO_Volue_cubic_ang 530.98

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.2734821547255084

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

SMILES c1cc2c(cc1c3cc(ccc3C)C(=O)NC4CC4)cnc(n2)NCCN5CCOCC5

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)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)/f/h26,28H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4708,5.0054,0;5.2058,5.0059,0;3.4705,6.0106,0;5.2055,6.0111,0;-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;4.3384,4.5082,0;4.3394,1.5082,0;-1.5025,-3.8799,0;-3.2345,-3.8875,0;4.3378,6.5186,0;-.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;3.3008,4.5352,0;2.9783,5.0916,0;5.6982,5.0924,0;5.376,4.5358,0;2.9783,5.9227,0;3.2975,6.4797,0;5.3782,6.4804,0;5.6977,5.9235,0;-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;

Duplicates DB08351_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p0.sdf

Formula	C₂₅H₂₉N₅O₂
MW	431.54
InChIKey	MNEXDVSJIUQQRH-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.6433
PSA	79.38
MR	129.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.33297
PM7_Total_Energy_ev	-4982.08738
PM7_Electronic_Energy_ev	-42138.61649
PM7_Dipole_Debye	4.2671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	474.81
PM7_COSMO_Volue_cubic_ang	530.98
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.2734821547255084
OPENEYE_Name	~{N}-cyclopropyl-4-methyl-3-[2-(2-morpholinoethylamino)quinazolin-6-yl]benzamide
SMILES	c1cc2c(cc1c3cc(ccc3C)C(=O)NC4CC4)cnc(n2)NCCN5CCOCC5
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)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)/f/h26,28H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4708,5.0054,0;5.2058,5.0059,0;3.4705,6.0106,0;5.2055,6.0111,0;-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;4.3384,4.5082,0;4.3394,1.5082,0;-1.5025,-3.8799,0;-3.2345,-3.8875,0;4.3378,6.5186,0;-.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;3.3008,4.5352,0;2.9783,5.0916,0;5.6982,5.0924,0;5.376,4.5358,0;2.9783,5.9227,0;3.2975,6.4797,0;5.3782,6.4804,0;5.6977,5.9235,0;-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;
Duplicates	DB08351_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08351_p0.sdf