CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12687_p0 (10469)

Formula C₂₂H₃₀N₆O₂

MW 410.52

InChIKey VFOKSTCIRGDTBR-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.5143

PSA 96.61

MR 128.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.89693

PM7_Total_Energy_ev -4814.62642

PM7_Electronic_Energy_ev -44252.67613

PM7_Dipole_Debye 3.94154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 419.29

PM7_COSMO_Volue_cubic_ang 508.06

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.3149200159294203

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

SMILES c1cc(cc(c1)CN2CCCC2)CN3c4c(c(nc(n4)OCCCC)N)NC(=O)C3

Canonical_SMILES CCCCOc1nc2N(CC(=O)Nc2c(n1)N)Cc1cccc(c1)CN1CCCC1

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)/f/h24H,23H2

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)

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:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3233,6.3625,0;-2.8226,7.2298,0;-2.6522,5.6212,0;-1.8424,7.024,0;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;-1.737,6.025,0;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;-3.7281,6.656,0;-3.6572,5.9903,0;-2.6689,7.7056,0;-3.2796,7.4328,0;-3.0565,5.327,0;-2.4028,5.1878,0;-1.3424,7.0246,0;-1.7911,7.5214,0;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;

Duplicates DB12687_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p0.sdf

Formula	C₂₂H₃₀N₆O₂
MW	410.52
InChIKey	VFOKSTCIRGDTBR-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.5143
PSA	96.61
MR	128.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.89693
PM7_Total_Energy_ev	-4814.62642
PM7_Electronic_Energy_ev	-44252.67613
PM7_Dipole_Debye	3.94154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	419.29
PM7_COSMO_Volue_cubic_ang	508.06
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.3149200159294203
OPENEYE_Name	4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILES	c1cc(cc(c1)CN2CCCC2)CN3c4c(c(nc(n4)OCCCC)N)NC(=O)C3
Canonical_SMILES	CCCCOc1nc2N(CC(=O)Nc2c(n1)N)Cc1cccc(c1)CN1CCCC1
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)/f/h24H,23H2
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)
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:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3233,6.3625,0;-2.8226,7.2298,0;-2.6522,5.6212,0;-1.8424,7.024,0;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;-1.737,6.025,0;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;-3.7281,6.656,0;-3.6572,5.9903,0;-2.6689,7.7056,0;-3.2796,7.4328,0;-3.0565,5.327,0;-2.4028,5.1878,0;-1.3424,7.0246,0;-1.7911,7.5214,0;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;
Duplicates	DB12687_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12687_p0.sdf