CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12687_p7 (10470)

Formula C₂₂H₃₁N₆O₂

MW 411.53

InChIKey VFOKSTCIRGDTBR-SSEPXUKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.7285

PSA 97.81

MR 129.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.00656

PM7_Total_Energy_ev -4822.17309

PM7_Electronic_Energy_ev -46456.13807

PM7_Dipole_Debye 9.47353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.967

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 403.19

PM7_COSMO_Volue_cubic_ang 515.06

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 10.967

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -7.318

PM7_Electronigativity_ev 7.318

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 7.338054809536859

OPENEYE_Name (8~{R})-4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

SMILES c1cc(cc(c1)C[NH+]2CCCC2)CN3c4c(c(nc(n4)OCCCC)N)NC(=O)C3

Canonical_SMILES CCCCOc1nc2N(CC(=O)Nc2c(n1)N)Cc1cccc(c1)C[NH+]1CCCC1

InChI 1/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)/p+1/fC22H31N6O2/h24,27H,23H2/q+1

InChI_3D 1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)/p+1

AuxInfo 1/1/N:17,20,21,13,14,1,3,2,15,16,22,4,19,18,12,6,5,11,7,9,8,10,28,25,24,23,27,26,29,30/E:(4,5)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s11;;s13;s13;s14;;s5;s6;s17;s20;s21;s8d10;d9s10;s7s11;s8s12s18;s15s16s19;s9;d11;s10s22;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;s28;s27;/rC:1.7376,5.0148,0;1.7332,4.0148,0;.8678,5.5187,0;-.0019,4.0174,0;.8679,3.5135,0;-.0064,5.0225,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-3.7901,5.5894,0;-3.9991,6.5688,0;-2.7953,5.4882,0;-3.1332,7.0723,0;4.3383,5.5081,0;.8679,2.5135,0;-.8717,5.5238,0;4.3386,4.5081,0;4.3389,3.5081,0;4.3391,2.5081,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;-2.3859,6.401,0;2.6037,-1.4989,0;-.8653,-.5012,0;4.3394,1.5081,0;2.1713,5.2635,0;2.1659,3.7641,0;.87,6.0187,0;-.4345,3.7667,0;-.4922,.9179,0;-.1728,1.4749,0;-4.2873,5.5363,0;-3.7889,5.0894,0;-4.2035,7.0251,0;-4.4744,6.4136,0;-2.8986,4.999,0;-2.3199,5.3333,0;-2.7623,7.4076,0;-3.4281,7.4761,0;3.8383,5.508,0;4.8383,5.5083,0;4.3382,6.0081,0;1.3679,2.5135,0;.3679,2.5135,0;-.621,5.9564,0;-1.1223,5.0911,0;4.8386,4.5083,0;3.8386,4.508,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;.8677,-.9978,0;3.0367,-1.749,0;2.1706,-1.7488,0;-2.092,6.8054,0;

Duplicates DB12687_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p7.sdf

Formula	C₂₂H₃₁N₆O₂
MW	411.53
InChIKey	VFOKSTCIRGDTBR-SSEPXUKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.7285
PSA	97.81
MR	129.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.00656
PM7_Total_Energy_ev	-4822.17309
PM7_Electronic_Energy_ev	-46456.13807
PM7_Dipole_Debye	9.47353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.967
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	403.19
PM7_COSMO_Volue_cubic_ang	515.06
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	10.967
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-7.318
PM7_Electronigativity_ev	7.318
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	7.338054809536859
OPENEYE_Name	(8~{R})-4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILES	c1cc(cc(c1)C[NH+]2CCCC2)CN3c4c(c(nc(n4)OCCCC)N)NC(=O)C3
Canonical_SMILES	CCCCOc1nc2N(CC(=O)Nc2c(n1)N)Cc1cccc(c1)C[NH+]1CCCC1
InChI	1/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)/p+1/fC22H31N6O2/h24,27H,23H2/q+1
InChI_3D	1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)/p+1
AuxInfo	1/1/N:17,20,21,13,14,1,3,2,15,16,22,4,19,18,12,6,5,11,7,9,8,10,28,25,24,23,27,26,29,30/E:(4,5)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s11;;s13;s13;s14;;s5;s6;s17;s20;s21;s8d10;d9s10;s7s11;s8s12s18;s15s16s19;s9;d11;s10s22;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;s28;s27;/rC:1.7376,5.0148,0;1.7332,4.0148,0;.8678,5.5187,0;-.0019,4.0174,0;.8679,3.5135,0;-.0064,5.0225,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-3.7901,5.5894,0;-3.9991,6.5688,0;-2.7953,5.4882,0;-3.1332,7.0723,0;4.3383,5.5081,0;.8679,2.5135,0;-.8717,5.5238,0;4.3386,4.5081,0;4.3389,3.5081,0;4.3391,2.5081,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;-2.3859,6.401,0;2.6037,-1.4989,0;-.8653,-.5012,0;4.3394,1.5081,0;2.1713,5.2635,0;2.1659,3.7641,0;.87,6.0187,0;-.4345,3.7667,0;-.4922,.9179,0;-.1728,1.4749,0;-4.2873,5.5363,0;-3.7889,5.0894,0;-4.2035,7.0251,0;-4.4744,6.4136,0;-2.8986,4.999,0;-2.3199,5.3333,0;-2.7623,7.4076,0;-3.4281,7.4761,0;3.8383,5.508,0;4.8383,5.5083,0;4.3382,6.0081,0;1.3679,2.5135,0;.3679,2.5135,0;-.621,5.9564,0;-1.1223,5.0911,0;4.8386,4.5083,0;3.8386,4.508,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;.8677,-.9978,0;3.0367,-1.749,0;2.1706,-1.7488,0;-2.092,6.8054,0;
Duplicates	DB12687_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p7.sdf