CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12062_p0 (9792)

Formula C₃₄H₅₀N₈O₃

MW 618.82

InChIKey SXNJFOWDRLKDSF-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.51

logP 4.7369

PSA 106.17

MR 192.433

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.5299

PM7_Total_Energy_ev -7225.65798

PM7_Electronic_Energy_ev -75486.84992

PM7_Dipole_Debye 5.41803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 650.95

PM7_COSMO_Volue_cubic_ang 767.17

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.6720192000532412

OPENEYE_Name ~{N}-[4-[4-(cyclopropylmethyl)piperazin-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)N3CCN(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)N1CCN(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)/f/h36-37H

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)/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:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;18.442,-3.0407,0;18.7832,-3.9807,0;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;17.7965,-3.8069,0;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;16.282,-2.9301,0;.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;18.8753,-2.7912,0;18.1212,-2.6572,0;18.7832,-4.4807,0;19.2757,-3.8941,0;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;17.6253,-4.2767,0;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;16.5325,-2.4974,0;16.0315,-3.3628,0;.3679,2.5135,0;4.3393,2.0081,0;8.672,.4914,0;

Duplicates DB12062_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p0.sdf

Formula	C₃₄H₅₀N₈O₃
MW	618.82
InChIKey	SXNJFOWDRLKDSF-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.51
logP	4.7369
PSA	106.17
MR	192.433
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.5299
PM7_Total_Energy_ev	-7225.65798
PM7_Electronic_Energy_ev	-75486.84992
PM7_Dipole_Debye	5.41803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	650.95
PM7_COSMO_Volue_cubic_ang	767.17
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.6720192000532412
OPENEYE_Name	~{N}-[4-[4-(cyclopropylmethyl)piperazin-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)N3CCN(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)N1CCN(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)/f/h36-37H
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)/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:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;18.442,-3.0407,0;18.7832,-3.9807,0;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;17.7965,-3.8069,0;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;16.282,-2.9301,0;.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;18.8753,-2.7912,0;18.1212,-2.6572,0;18.7832,-4.4807,0;19.2757,-3.8941,0;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;17.6253,-4.2767,0;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;16.5325,-2.4974,0;16.0315,-3.3628,0;.3679,2.5135,0;4.3393,2.0081,0;8.672,.4914,0;
Duplicates	DB12062_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12062_p0.sdf