CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07563_p0 (7022)

Formula C₂₅H₃₄N₆

MW 418.58

InChIKey GCJSOJRPNOWSEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.441

PSA 63.21

MR 134.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.31483

PM7_Total_Energy_ev -4646.12943

PM7_Electronic_Energy_ev -44881.40901

PM7_Dipole_Debye 7.96707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 438.59

PM7_COSMO_Volue_cubic_ang 546.15

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 2.4535511445862386

OPENEYE_Name [7-cyclohexyl-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methanamine

SMILES c1cc(ccc1Cc2cc3cnc(nc3n2C4CCCCC4)CN)N5CCN(CC5)C

Canonical_SMILES NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C

InChI 1/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3

InChI_3D 1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3

AuxInfo 1/0/N:23,13,14,15,16,17,1,2,3,4,20,21,18,19,24,5,25,6,8,7,9,22,10,12,11,31,26,27,30,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;d5;s7;;;s13;s13;s14;s15;;;s18;s19;s16s17;;s8s10;s12;s6d12;d11s12;s10s11s22;s9s18s19;s20s21s23;s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;s31;/rC:3.0894,.053,0;3.0896,-1.682,0;4.0946,.0531,0;4.0948,-1.6819,0;;-1.8258,.1969,0;-.9578,-.311,0;2.592,-.8145,0;4.6024,-.8144,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-.2162,-5.1563,0;-.8325,-4.3688,0;.7748,-5.022,0;-.4541,-3.4375,0;1.1532,-4.0907,0;6.0999,.0531,0;6.1,-1.6817,0;7.105,.0532,0;7.1051,-1.6816,0;.5407,-3.2938,0;8.6126,-.8141,0;1.592,-.8145,0;-3.5591,-1.818,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;5.6024,-.8143,0;7.6126,-.8142,0;-4.4244,-2.3192,0;2.8388,.4857,0;2.8389,-2.1146,0;4.3433,.4869,0;4.3435,-2.1156,0;.1545,.4755,0;-1.8258,.6969,0;-.0631,-5.6323,0;-.6579,-5.3905,0;-1.1671,-4.7403,0;-1.2563,-4.1034,0;1.2636,-5.1274,0;.7554,-5.5216,0;-.9432,-3.3336,0;-.4376,-2.9378,0;1.49,-3.7211,0;1.5762,-4.3574,0;5.6298,.2232,0;6.1863,.5456,0;6.1864,-2.1742,0;5.6299,-1.8519,0;7.0172,.5454,0;7.5742,.226,0;7.5743,-1.8544,0;7.0174,-2.1739,0;.9831,-3.0608,0;8.6126,-.3141,0;8.6126,-1.3141,0;9.1126,-.8141,0;1.592,-1.3145,0;1.592,-.3145,0;-3.3085,-2.2507,0;-3.8097,-1.3854,0;-4.4237,-2.8192,0;-4.8578,-2.0698,0;

Duplicates DB07563_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p0.sdf

Formula	C₂₅H₃₄N₆
MW	418.58
InChIKey	GCJSOJRPNOWSEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.441
PSA	63.21
MR	134.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.31483
PM7_Total_Energy_ev	-4646.12943
PM7_Electronic_Energy_ev	-44881.40901
PM7_Dipole_Debye	7.96707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	438.59
PM7_COSMO_Volue_cubic_ang	546.15
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	2.4535511445862386
OPENEYE_Name	[7-cyclohexyl-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methanamine
SMILES	c1cc(ccc1Cc2cc3cnc(nc3n2C4CCCCC4)CN)N5CCN(CC5)C
Canonical_SMILES	NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C
InChI	1/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
InChI_3D	1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
AuxInfo	1/0/N:23,13,14,15,16,17,1,2,3,4,20,21,18,19,24,5,25,6,8,7,9,22,10,12,11,31,26,27,30,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;d5;s7;;;s13;s13;s14;s15;;;s18;s19;s16s17;;s8s10;s12;s6d12;d11s12;s10s11s22;s9s18s19;s20s21s23;s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;s31;/rC:3.0894,.053,0;3.0896,-1.682,0;4.0946,.0531,0;4.0948,-1.6819,0;;-1.8258,.1969,0;-.9578,-.311,0;2.592,-.8145,0;4.6024,-.8144,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-.2162,-5.1563,0;-.8325,-4.3688,0;.7748,-5.022,0;-.4541,-3.4375,0;1.1532,-4.0907,0;6.0999,.0531,0;6.1,-1.6817,0;7.105,.0532,0;7.1051,-1.6816,0;.5407,-3.2938,0;8.6126,-.8141,0;1.592,-.8145,0;-3.5591,-1.818,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;5.6024,-.8143,0;7.6126,-.8142,0;-4.4244,-2.3192,0;2.8388,.4857,0;2.8389,-2.1146,0;4.3433,.4869,0;4.3435,-2.1156,0;.1545,.4755,0;-1.8258,.6969,0;-.0631,-5.6323,0;-.6579,-5.3905,0;-1.1671,-4.7403,0;-1.2563,-4.1034,0;1.2636,-5.1274,0;.7554,-5.5216,0;-.9432,-3.3336,0;-.4376,-2.9378,0;1.49,-3.7211,0;1.5762,-4.3574,0;5.6298,.2232,0;6.1863,.5456,0;6.1864,-2.1742,0;5.6299,-1.8519,0;7.0172,.5454,0;7.5742,.226,0;7.5743,-1.8544,0;7.0174,-2.1739,0;.9831,-3.0608,0;8.6126,-.3141,0;8.6126,-1.3141,0;9.1126,-.8141,0;1.592,-1.3145,0;1.592,-.3145,0;-3.3085,-2.2507,0;-3.8097,-1.3854,0;-4.4237,-2.8192,0;-4.8578,-2.0698,0;
Duplicates	DB07563_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p0.sdf