CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12062_p7 (9793)

Formula C₃₄H₅₁N₈O₃

MW 619.83

InChIKey SXNJFOWDRLKDSF-HHSVDLMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.51

logP 4.9511

PSA 107.37

MR 193.396

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.40983

PM7_Total_Energy_ev -7233.08177

PM7_Electronic_Energy_ev -75963.93317

PM7_Dipole_Debye 49.92061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 652.53

PM7_COSMO_Volue_cubic_ang 777.98

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 5.529

PM7_Global_Hardness_ev 2.7645

PM7_Global_Softness_ev 0.36172906493036716

PM7_Chemical_Potential_ev -6.4495

PM7_Electronigativity_ev 6.4495

PM7_Back_Donation_Energy_ev -0.691125

PM7_Electrophilicity_ev 7.523250180864532

OPENEYE_Name ~{N}-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]cyclohexyl]-4-[[(7~{R})-7-ethyl-8-isopropyl-5-methyl-6-oxo-7~{H}-pteridin-2-yl]amino]-3-methoxy-benzamide

SMILES c1cc(c(cc1C(=O)NC2CCC(CC2)N3CC[NH+](CC3)CC4CC4)OC)Nc5ncc6c(n5)N(C(C(=O)N6C)CC)C(C)C

Canonical_SMILES CC[C@H]1N(C(C)C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[C@H](CC1)N1CC[N@H+](CC1)CC1CC1

InChI 1/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/p+1/fC34H51N8O3/h36-37,40H/q+1

InChI_3D 1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/p+1/t25-,26-,28-/m1/s1

AuxInfo 1/1/N:27,28,29,30,31,32,13,14,1,17,18,15,16,2,21,22,19,20,3,4,33,34,24,5,26,25,7,23,6,8,9,12,11,10,35,42,41,36,37,40,39,38,44,43,45/E:(2,3)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;;s5;;s13;;;s15;s16;;;s19;s20;s11;s13s14;s15s16;s17s18;;;;;;s23s27;s24;s28s29;s4d10;d9s10;s6s11s30;s9s23s34;s19s20s25;s21s22s33;s7s10;s12s26;d11;d12;s8s31;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s41;s42;s40;/rC:6.069,-.4967,0;5.2029,.0032,0;6.9405,1.0037,0;2.6038,-.4989,0;6.9378,-.0015,0;1.7371,0,0;5.2056,1.0084,0;6.0744,1.5137,0;1.7358,1.0057,0;3.4735,1.0079,0;;7.8018,-.5051,0;17.5907,-5.5515,0;17.2461,-6.4903,0;11.5235,.2242,0;11.8211,-1.4851,0;10.5332,.0518,0;10.8308,-1.6575,0;13.6729,-2.4219,0;14.5421,-.9205,0;14.5428,-2.9255,0;15.412,-1.4241,0;0,1.0057,0;16.6034,-5.7217,0;12.1624,-.5451,0;10.1818,-.8899,0;-1.9689,.6546,0;.8679,3.5135,0;1.8679,2.5135,0;.8676,-1.4978,0;6.9445,3.0114,0;-.9845,.8302,0;16.01,-4.0754,0;.8679,2.5135,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;13.6769,-1.4219,0;15.4166,-2.4291,0;4.3394,1.5081,0;8.6699,-.0086,0;-.8653,-.5012,0;7.7977,-1.505,0;6.0771,2.5137,0;6.0677,-.9967,0;4.7695,-.2463,0;7.375,1.2513,0;2.6037,-.9989,0;18.0828,-5.6399,0;17.5924,-5.0516,0;16.9239,-6.8727,0;17.6785,-6.7413,0;11.9575,.4725,0;11.354,.6946,0;11.8205,-1.9851,0;12.3135,-1.572,0;10.5353,.5518,0;10.0413,.1417,0;10.3982,-1.9082,0;11.0017,-2.1273,0;13.1808,-2.3336,0;13.5009,-2.8914,0;14.8636,-.5376,0;14.2205,-.5377,0;14.2202,-3.3075,0;14.8622,-3.3101,0;15.9046,-1.5096,0;15.5826,-.9542,0;-.1728,1.4749,0;16.1698,-5.9707,0;12.485,-.1631,0;9.8603,-1.2729,0;-1.8812,.1624,0;-2.0567,1.1468,0;-2.4612,.5668,0;.3679,3.5135,0;1.3679,3.5135,0;.8679,4.0135,0;1.8679,3.0135,0;1.8679,2.0135,0;2.3679,2.5135,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;7.1933,2.5777,0;6.6956,3.4451,0;7.3781,3.2602,0;-.8967,.3379,0;-1.0722,1.3224,0;16.4804,-3.9059,0;15.5396,-4.2449,0;.3679,2.5135,0;4.3393,2.0081,0;8.672,.4914,0;15.9089,-2.3419,0;

Duplicates DB12062_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p7.sdf

Formula	C₃₄H₅₁N₈O₃
MW	619.83
InChIKey	SXNJFOWDRLKDSF-HHSVDLMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.51
logP	4.9511
PSA	107.37
MR	193.396
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.40983
PM7_Total_Energy_ev	-7233.08177
PM7_Electronic_Energy_ev	-75963.93317
PM7_Dipole_Debye	49.92061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	652.53
PM7_COSMO_Volue_cubic_ang	777.98
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	5.529
PM7_Global_Hardness_ev	2.7645
PM7_Global_Softness_ev	0.36172906493036716
PM7_Chemical_Potential_ev	-6.4495
PM7_Electronigativity_ev	6.4495
PM7_Back_Donation_Energy_ev	-0.691125
PM7_Electrophilicity_ev	7.523250180864532
OPENEYE_Name	~{N}-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]cyclohexyl]-4-[[(7~{R})-7-ethyl-8-isopropyl-5-methyl-6-oxo-7~{H}-pteridin-2-yl]amino]-3-methoxy-benzamide
SMILES	c1cc(c(cc1C(=O)NC2CCC(CC2)N3CC[NH+](CC3)CC4CC4)OC)Nc5ncc6c(n5)N(C(C(=O)N6C)CC)C(C)C
Canonical_SMILES	CC[C@H]1N(C(C)C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[C@H](CC1)N1CC[N@H+](CC1)CC1CC1
InChI	1/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/p+1/fC34H51N8O3/h36-37,40H/q+1
InChI_3D	1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/p+1/t25-,26-,28-/m1/s1
AuxInfo	1/1/N:27,28,29,30,31,32,13,14,1,17,18,15,16,2,21,22,19,20,3,4,33,34,24,5,26,25,7,23,6,8,9,12,11,10,35,42,41,36,37,40,39,38,44,43,45/E:(2,3)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;;s5;;s13;;;s15;s16;;;s19;s20;s11;s13s14;s15s16;s17s18;;;;;;s23s27;s24;s28s29;s4d10;d9s10;s6s11s30;s9s23s34;s19s20s25;s21s22s33;s7s10;s12s26;d11;d12;s8s31;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s41;s42;s40;/rC:6.069,-.4967,0;5.2029,.0032,0;6.9405,1.0037,0;2.6038,-.4989,0;6.9378,-.0015,0;1.7371,0,0;5.2056,1.0084,0;6.0744,1.5137,0;1.7358,1.0057,0;3.4735,1.0079,0;;7.8018,-.5051,0;17.5907,-5.5515,0;17.2461,-6.4903,0;11.5235,.2242,0;11.8211,-1.4851,0;10.5332,.0518,0;10.8308,-1.6575,0;13.6729,-2.4219,0;14.5421,-.9205,0;14.5428,-2.9255,0;15.412,-1.4241,0;0,1.0057,0;16.6034,-5.7217,0;12.1624,-.5451,0;10.1818,-.8899,0;-1.9689,.6546,0;.8679,3.5135,0;1.8679,2.5135,0;.8676,-1.4978,0;6.9445,3.0114,0;-.9845,.8302,0;16.01,-4.0754,0;.8679,2.5135,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;13.6769,-1.4219,0;15.4166,-2.4291,0;4.3394,1.5081,0;8.6699,-.0086,0;-.8653,-.5012,0;7.7977,-1.505,0;6.0771,2.5137,0;6.0677,-.9967,0;4.7695,-.2463,0;7.375,1.2513,0;2.6037,-.9989,0;18.0828,-5.6399,0;17.5924,-5.0516,0;16.9239,-6.8727,0;17.6785,-6.7413,0;11.9575,.4725,0;11.354,.6946,0;11.8205,-1.9851,0;12.3135,-1.572,0;10.5353,.5518,0;10.0413,.1417,0;10.3982,-1.9082,0;11.0017,-2.1273,0;13.1808,-2.3336,0;13.5009,-2.8914,0;14.8636,-.5376,0;14.2205,-.5377,0;14.2202,-3.3075,0;14.8622,-3.3101,0;15.9046,-1.5096,0;15.5826,-.9542,0;-.1728,1.4749,0;16.1698,-5.9707,0;12.485,-.1631,0;9.8603,-1.2729,0;-1.8812,.1624,0;-2.0567,1.1468,0;-2.4612,.5668,0;.3679,3.5135,0;1.3679,3.5135,0;.8679,4.0135,0;1.8679,3.0135,0;1.8679,2.0135,0;2.3679,2.5135,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;7.1933,2.5777,0;6.6956,3.4451,0;7.3781,3.2602,0;-.8967,.3379,0;-1.0722,1.3224,0;16.4804,-3.9059,0;15.5396,-4.2449,0;.3679,2.5135,0;4.3393,2.0081,0;8.672,.4914,0;15.9089,-2.3419,0;
Duplicates	DB12062_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p7.sdf