CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101216_s0_t0 (1298)

Formula C₂₁H₁₉N₅O₄

MW 405.41

InChIKey CYKYZQXRVDAXDV-NZVHOJQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.8465

PSA 130.67

MR 116.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.64451

PM7_Total_Energy_ev -4947.14222

PM7_Electronic_Energy_ev -42303.88742

PM7_Dipole_Debye 3.76058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 382.62

PM7_COSMO_Volue_cubic_ang 457.43

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.356639374538291

OPENEYE_Name [(6~{S})-2-amino-5-benzoyl-4-hydroxy-7,8-dihydro-6~{H}-pteridin-6-yl]methyl benzoate

SMILES c1ccc(cc1)C(=O)N2c3c(nc(nc3O)N)NCC2COC(=O)c4ccccc4

Canonical_SMILES Nc1nc(O)c2c(n1)NC[C@H](N2C(=O)c1ccccc1)COC(=O)c1ccccc1

InChI 1/C21H19N5O4/c22-21-24-17-16(18(27)25-21)26(19(28)13-7-3-1-4-8-13)15(11-23-17)12-30-20(29)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H4,22,23,24,25,27)/f/h23,27H,22H2

InChI_3D 1S/C21H19N5O4/c22-21-24-17-16(18(27)25-21)26(19(28)13-7-3-1-4-8-13)15(11-23-17)12-30-20(29)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H4,22,23,24,25,27)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,19,21,11,12,20,13,14,15,17,18,16,26,24,22,23,25,29,27,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s11;s12;;s19;s20;s14d16;d15s16;s14s19;s13s17s20;s16;d17;d18;s15;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s24;s26;s26;s29;/rC:-2.3896,-3.3769,0;-6.0167,1.9343,0;-2.3922,-2.3769,0;-1.5252,-3.8798,0;-5.6765,.9939,0;-5.3769,2.7028,0;-1.5215,-1.8746,0;-.6545,-3.3774,0;-4.6865,.8203,0;-4.3868,2.5292,0;-.6482,-2.3723,0;-4.0366,1.5871,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;-3.0516,1.4143,0;0,1.0057,0;;-1.7237,.3023,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;1.7334,-1.9981,0;-2.4095,2.181,0;2.6037,-1.4989,0;-2.7087,.475,0;-2.8227,-3.6268,0;-6.5092,2.0206,0;-2.8255,-2.1274,0;-1.5261,-4.3798,0;-5.9981,.611,0;-5.549,3.1723,0;-1.5228,-1.3746,0;-.2223,-3.6289,0;-4.5164,.3501,0;-4.0669,2.9135,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-1.6373,.7947,0;-1.8101,-.1902,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;

Duplicates CHEMBL101216_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101216_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101216_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101216_s0_t0.sdf

Formula	C₂₁H₁₉N₅O₄
MW	405.41
InChIKey	CYKYZQXRVDAXDV-NZVHOJQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.8465
PSA	130.67
MR	116.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.64451
PM7_Total_Energy_ev	-4947.14222
PM7_Electronic_Energy_ev	-42303.88742
PM7_Dipole_Debye	3.76058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	382.62
PM7_COSMO_Volue_cubic_ang	457.43
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.356639374538291
OPENEYE_Name	[(6~{S})-2-amino-5-benzoyl-4-hydroxy-7,8-dihydro-6~{H}-pteridin-6-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)N2c3c(nc(nc3O)N)NCC2COC(=O)c4ccccc4
Canonical_SMILES	Nc1nc(O)c2c(n1)NC[C@H](N2C(=O)c1ccccc1)COC(=O)c1ccccc1
InChI	1/C21H19N5O4/c22-21-24-17-16(18(27)25-21)26(19(28)13-7-3-1-4-8-13)15(11-23-17)12-30-20(29)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H4,22,23,24,25,27)/f/h23,27H,22H2
InChI_3D	1S/C21H19N5O4/c22-21-24-17-16(18(27)25-21)26(19(28)13-7-3-1-4-8-13)15(11-23-17)12-30-20(29)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H4,22,23,24,25,27)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,19,21,11,12,20,13,14,15,17,18,16,26,24,22,23,25,29,27,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s11;s12;;s19;s20;s14d16;d15s16;s14s19;s13s17s20;s16;d17;d18;s15;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s24;s26;s26;s29;/rC:-2.3896,-3.3769,0;-6.0167,1.9343,0;-2.3922,-2.3769,0;-1.5252,-3.8798,0;-5.6765,.9939,0;-5.3769,2.7028,0;-1.5215,-1.8746,0;-.6545,-3.3774,0;-4.6865,.8203,0;-4.3868,2.5292,0;-.6482,-2.3723,0;-4.0366,1.5871,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;-3.0516,1.4143,0;0,1.0057,0;;-1.7237,.3023,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;1.7334,-1.9981,0;-2.4095,2.181,0;2.6037,-1.4989,0;-2.7087,.475,0;-2.8227,-3.6268,0;-6.5092,2.0206,0;-2.8255,-2.1274,0;-1.5261,-4.3798,0;-5.9981,.611,0;-5.549,3.1723,0;-1.5228,-1.3746,0;-.2223,-3.6289,0;-4.5164,.3501,0;-4.0669,2.9135,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-1.6373,.7947,0;-1.8101,-.1902,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;
Duplicates	CHEMBL101216_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101216_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101216_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101216_s0_t0.sdf