CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189910_p7 (2532053)

Formula C₂₆H₃₃N₈

MW 457.6

InChIKey YPMLDLHIIBLGQJ-SPWJJAQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.09258

PSA 94.2

MR 144.131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 292.93552

PM7_Total_Energy_ev -5119.79547

PM7_Electronic_Energy_ev -46382.55884

PM7_Dipole_Debye 9.07091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 505.97

PM7_COSMO_Volue_cubic_ang 577.09

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 6.547

PM7_Global_Hardness_ev 3.2735

PM7_Global_Softness_ev 0.3054834275240568

PM7_Chemical_Potential_ev -7.1965

PM7_Electronigativity_ev 7.1965

PM7_Back_Donation_Energy_ev -0.818375

PM7_Electrophilicity_ev 7.91043413013594

OPENEYE_Name 4-[3-[[4-[[6-(isopropylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)NC(C)C

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(nc2)NC(C)C

InChI 1/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)/p+1/fC26H33N8/h31-33H/q+1

InChI_3D 1S/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)/p+1

AuxInfo 1/1/N:23,24,2,3,4,5,15,16,17,18,6,1,7,25,19,20,8,26,9,21,22,12,10,11,13,14,27,28,29,30,34,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s10;;;s15;s16;;;s19s20;s15s16;;;s21;s23s24;t1;s7d13;d8s11;s8d14;s12s19s20;s17s18s25;s14s22;s13s26;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;s32;/rC:-9.2674,12.2514,0;-8.0383,11.0331,0;-9.7129,10.5791,0;-7.7753,10.0629,0;-9.4499,9.6089,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.0058,11.2862,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-.0013,1.0057,0;-2.6069,1.5113,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;2.2305,1.8723,0;1.231,.14,0;-6.33,6.1453,0;1.7308,1.0062,0;-9.5291,13.2166,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-7.6863,11.3882,0;-10.196,10.7078,0;-7.2916,9.9363,0;-9.8034,9.2554,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;2.6636,1.6224,0;2.4804,2.3054,0;1.7974,2.1222,0;.7979,.3899,0;1.6641,-.1099,0;.9811,-.2931,0;-6.5787,5.7116,0;-6.0812,6.5791,0;2.1638,.7563,0;-2.1739,2.7613,0;.8645,2.0059,0;-4.6404,5.7445,0;

Duplicates CHEMBL5189910_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p7.sdf

Formula	C₂₆H₃₃N₈
MW	457.6
InChIKey	YPMLDLHIIBLGQJ-SPWJJAQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.09258
PSA	94.2
MR	144.131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	292.93552
PM7_Total_Energy_ev	-5119.79547
PM7_Electronic_Energy_ev	-46382.55884
PM7_Dipole_Debye	9.07091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	505.97
PM7_COSMO_Volue_cubic_ang	577.09
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	6.547
PM7_Global_Hardness_ev	3.2735
PM7_Global_Softness_ev	0.3054834275240568
PM7_Chemical_Potential_ev	-7.1965
PM7_Electronigativity_ev	7.1965
PM7_Back_Donation_Energy_ev	-0.818375
PM7_Electrophilicity_ev	7.91043413013594
OPENEYE_Name	4-[3-[[4-[[6-(isopropylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)NC(C)C
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(nc2)NC(C)C
InChI	1/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)/p+1/fC26H33N8/h31-33H/q+1
InChI_3D	1S/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)/p+1
AuxInfo	1/1/N:23,24,2,3,4,5,15,16,17,18,6,1,7,25,19,20,8,26,9,21,22,12,10,11,13,14,27,28,29,30,34,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s10;;;s15;s16;;;s19s20;s15s16;;;s21;s23s24;t1;s7d13;d8s11;s8d14;s12s19s20;s17s18s25;s14s22;s13s26;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;s32;/rC:-9.2674,12.2514,0;-8.0383,11.0331,0;-9.7129,10.5791,0;-7.7753,10.0629,0;-9.4499,9.6089,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.0058,11.2862,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-.0013,1.0057,0;-2.6069,1.5113,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;2.2305,1.8723,0;1.231,.14,0;-6.33,6.1453,0;1.7308,1.0062,0;-9.5291,13.2166,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-7.6863,11.3882,0;-10.196,10.7078,0;-7.2916,9.9363,0;-9.8034,9.2554,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;2.6636,1.6224,0;2.4804,2.3054,0;1.7974,2.1222,0;.7979,.3899,0;1.6641,-.1099,0;.9811,-.2931,0;-6.5787,5.7116,0;-6.0812,6.5791,0;2.1638,.7563,0;-2.1739,2.7613,0;.8645,2.0059,0;-4.6404,5.7445,0;
Duplicates	CHEMBL5189910_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p7.sdf