CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16107_p7 (12833)

Formula C₂₈H₄₀N₇O₃

MW 522.67

InChIKey XQVVPGYIWAGRNI-LNIADAFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 4.3028

PSA 104.13

MR 159.857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.33626

PM7_Total_Energy_ev -6162.10179

PM7_Electronic_Energy_ev -62536.45361

PM7_Dipole_Debye 37.52381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 537.62

PM7_COSMO_Volue_cubic_ang 645.76

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 5.601

PM7_Global_Hardness_ev 2.8005

PM7_Global_Softness_ev 0.35707909301910373

PM7_Chemical_Potential_ev -6.7755

PM7_Electronigativity_ev 6.7755

PM7_Back_Donation_Energy_ev -0.700125

PM7_Electrophilicity_ev 8.196286422067487

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

SMILES c1cc(c(cc1C(=O)NC2CC[NH+](CC2)C)OC)Nc3ncc4c(n3)N(C(C(=O)N4C)CC)C5CCCC5

Canonical_SMILES CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[N@H+](CC1)C

InChI 1/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/p+1/fC28H40N7O3/h30-31,33H/q+1

InChI_3D 1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/p+1/t22-/m1/s1

AuxInfo 1/1/N:24,26,25,27,28,13,14,15,16,1,2,17,18,19,20,3,4,5,23,22,7,21,6,8,9,12,11,10,29,35,34,30,33,31,32,37,36,38/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;;s5;;s13;s13;s14;;;s17;s18;s11;s15s16;s17s18;;;;;s21s24;s4d10;d9s10;s6s11s25;s9s21s22;s19s20s26;s7s10;s12s23;d11;d12;s8s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;s35;s33;/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;2.269,4.072,0;1.5257,4.7435,0;1.8622,3.157,0;.656,4.241,0;8.6621,-3.1485,0;10.2944,-2.5602,0;9.0029,-4.0941,0;10.6352,-3.5059,0;0,1.0057,0;.8679,3.2635,0;9.3096,-2.3863,0;-1.9689,.6546,0;.8676,-1.4978,0;9.3842,-5.919,0;6.9445,3.0114,0;-.9845,.8302,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;9.9912,-4.2776,0;4.3394,1.5081,0;7.7977,-1.505,0;-.8653,-.5012,0;8.6699,-.0086,0;6.0771,2.5137,0;6.0677,-.9967,0;4.7695,-.2463,0;7.375,1.2513,0;2.6037,-.9989,0;2.5632,4.4763,0;2.7019,3.822,0;1.232,5.1481,0;1.8976,5.0777,0;2.3377,3.0023,0;1.7577,2.668,0;.1809,4.0852,0;.4519,4.6975,0;8.3427,-2.7638,0;8.2281,-3.3967,0;10.787,-2.4745,0;10.295,-2.0602,0;8.5101,-4.1784,0;8.9994,-4.5941,0;10.9569,-3.8887,0;11.0685,-3.2564,0;-.1728,1.4749,0;.3707,3.2102,0;9.4816,-1.9168,0;-1.8812,.1624,0;-2.0567,1.1468,0;-2.4612,.5668,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;8.9153,-5.7456,0;9.8532,-6.0924,0;9.2108,-6.388,0;7.1933,2.5777,0;6.6956,3.4451,0;7.3781,3.2602,0;-.8967,.3379,0;-1.0722,1.3224,0;4.3393,2.0081,0;7.3636,-1.7533,0;10.4239,-4.5281,0;

Duplicates DB16107_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16107_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16107_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16107_p7.sdf

Formula	C₂₈H₄₀N₇O₃
MW	522.67
InChIKey	XQVVPGYIWAGRNI-LNIADAFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	4.3028
PSA	104.13
MR	159.857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.33626
PM7_Total_Energy_ev	-6162.10179
PM7_Electronic_Energy_ev	-62536.45361
PM7_Dipole_Debye	37.52381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	537.62
PM7_COSMO_Volue_cubic_ang	645.76
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	5.601
PM7_Global_Hardness_ev	2.8005
PM7_Global_Softness_ev	0.35707909301910373
PM7_Chemical_Potential_ev	-6.7755
PM7_Electronigativity_ev	6.7755
PM7_Back_Donation_Energy_ev	-0.700125
PM7_Electrophilicity_ev	8.196286422067487
OPENEYE_Name	4-[[(7~{R},8~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7~{H}-pteridin-2-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)benzamide
SMILES	c1cc(c(cc1C(=O)NC2CC[NH+](CC2)C)OC)Nc3ncc4c(n3)N(C(C(=O)N4C)CC)C5CCCC5
Canonical_SMILES	CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[N@H+](CC1)C
InChI	1/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/p+1/fC28H40N7O3/h30-31,33H/q+1
InChI_3D	1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/p+1/t22-/m1/s1
AuxInfo	1/1/N:24,26,25,27,28,13,14,15,16,1,2,17,18,19,20,3,4,5,23,22,7,21,6,8,9,12,11,10,29,35,34,30,33,31,32,37,36,38/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;;s5;;s13;s13;s14;;;s17;s18;s11;s15s16;s17s18;;;;;s21s24;s4d10;d9s10;s6s11s25;s9s21s22;s19s20s26;s7s10;s12s23;d11;d12;s8s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;s35;s33;/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;2.269,4.072,0;1.5257,4.7435,0;1.8622,3.157,0;.656,4.241,0;8.6621,-3.1485,0;10.2944,-2.5602,0;9.0029,-4.0941,0;10.6352,-3.5059,0;0,1.0057,0;.8679,3.2635,0;9.3096,-2.3863,0;-1.9689,.6546,0;.8676,-1.4978,0;9.3842,-5.919,0;6.9445,3.0114,0;-.9845,.8302,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;9.9912,-4.2776,0;4.3394,1.5081,0;7.7977,-1.505,0;-.8653,-.5012,0;8.6699,-.0086,0;6.0771,2.5137,0;6.0677,-.9967,0;4.7695,-.2463,0;7.375,1.2513,0;2.6037,-.9989,0;2.5632,4.4763,0;2.7019,3.822,0;1.232,5.1481,0;1.8976,5.0777,0;2.3377,3.0023,0;1.7577,2.668,0;.1809,4.0852,0;.4519,4.6975,0;8.3427,-2.7638,0;8.2281,-3.3967,0;10.787,-2.4745,0;10.295,-2.0602,0;8.5101,-4.1784,0;8.9994,-4.5941,0;10.9569,-3.8887,0;11.0685,-3.2564,0;-.1728,1.4749,0;.3707,3.2102,0;9.4816,-1.9168,0;-1.8812,.1624,0;-2.0567,1.1468,0;-2.4612,.5668,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;8.9153,-5.7456,0;9.8532,-6.0924,0;9.2108,-6.388,0;7.1933,2.5777,0;6.6956,3.4451,0;7.3781,3.2602,0;-.8967,.3379,0;-1.0722,1.3224,0;4.3393,2.0081,0;7.3636,-1.7533,0;10.4239,-4.5281,0;
Duplicates	DB16107_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16107_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16107_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16107_p7.sdf