CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101494_s0_t1 (1581)

Formula C₁₇H₃₁N₅O₂

MW 337.46

InChIKey XHOGNWMLXXBILI-GUHWYDPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.5726

PSA 105.06

MR 105.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.0497

PM7_Total_Energy_ev -4028.65055

PM7_Electronic_Energy_ev -31089.99288

PM7_Dipole_Debye 3.16813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.031

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 412.93

PM7_COSMO_Volue_cubic_ang 434.82

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 7.031

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -3.344

PM7_Electronigativity_ev 3.344

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 1.5164545701112015

OPENEYE_Name (6~{S})-2-amino-6-(decoxymethyl)-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one

SMILES c12c(nc([nH]c1=O)N)NCC(N2)COCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C17H31N5O2/c1-2-3-4-5-6-7-8-9-10-24-12-13-11-19-15-14(20-13)16(23)22-17(18)21-15/h13,20H,2-12H2,1H3,(H4,18,19,21,22,23)/f/h19,22H,18H2

InChI_3D 1S/C17H31N5O2/c1-2-3-4-5-6-7-8-9-10-24-12-13-11-19-15-14(20-13)16(23)22-17(18)21-15/h13,20H,2-12H2,1H3,(H4,18,19,21,22,23)/t13-/m0/s1

AuxInfo 1/1/N:7,9,10,11,12,13,14,15,16,17,5,8,6,1,2,3,4,22,21,20,18,19,23,24/F:m/rA:55cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2d4;s3s4;s1s6;s2s5;s4;d3;s8s17;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;-7.6835,-3.6006,0;-.3402,-.9403,0;-6.7431,-3.9408,0;-5.8028,-4.2811,0;-4.8625,-4.6213,0;-3.9221,-4.9616,0;-2.9818,-5.3018,0;-2.0414,-5.642,0;-1.7012,-4.7017,0;-1.361,-3.7614,0;-1.0207,-2.821,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.6805,-1.8807,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-7.5133,-3.1304,0;-7.8536,-4.0708,0;-8.1536,-3.4305,0;-.8104,-.7702,0;.1299,-1.1105,0;-6.9133,-4.411,0;-6.573,-3.4707,0;-5.9729,-4.7512,0;-5.6327,-3.8109,0;-5.0326,-5.0915,0;-4.6923,-4.1511,0;-4.0922,-5.4317,0;-3.752,-4.4914,0;-3.1519,-5.772,0;-2.8117,-4.8316,0;-2.2116,-6.1122,0;-1.5713,-5.8122,0;-1.231,-4.8718,0;-2.1714,-4.5316,0;-.8908,-3.9315,0;-1.8311,-3.5912,0;-.5505,-2.9911,0;-1.4909,-2.6509,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL101494_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101494_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101494_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101494_s0_t1.sdf

Formula	C₁₇H₃₁N₅O₂
MW	337.46
InChIKey	XHOGNWMLXXBILI-GUHWYDPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.5726
PSA	105.06
MR	105.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.0497
PM7_Total_Energy_ev	-4028.65055
PM7_Electronic_Energy_ev	-31089.99288
PM7_Dipole_Debye	3.16813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.031
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	412.93
PM7_COSMO_Volue_cubic_ang	434.82
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	7.031
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-3.344
PM7_Electronigativity_ev	3.344
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	1.5164545701112015
OPENEYE_Name	(6~{S})-2-amino-6-(decoxymethyl)-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)COCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C17H31N5O2/c1-2-3-4-5-6-7-8-9-10-24-12-13-11-19-15-14(20-13)16(23)22-17(18)21-15/h13,20H,2-12H2,1H3,(H4,18,19,21,22,23)/f/h19,22H,18H2
InChI_3D	1S/C17H31N5O2/c1-2-3-4-5-6-7-8-9-10-24-12-13-11-19-15-14(20-13)16(23)22-17(18)21-15/h13,20H,2-12H2,1H3,(H4,18,19,21,22,23)/t13-/m0/s1
AuxInfo	1/1/N:7,9,10,11,12,13,14,15,16,17,5,8,6,1,2,3,4,22,21,20,18,19,23,24/F:m/rA:55cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s2d4;s3s4;s1s6;s2s5;s4;d3;s8s17;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;-7.6835,-3.6006,0;-.3402,-.9403,0;-6.7431,-3.9408,0;-5.8028,-4.2811,0;-4.8625,-4.6213,0;-3.9221,-4.9616,0;-2.9818,-5.3018,0;-2.0414,-5.642,0;-1.7012,-4.7017,0;-1.361,-3.7614,0;-1.0207,-2.821,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.6805,-1.8807,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-7.5133,-3.1304,0;-7.8536,-4.0708,0;-8.1536,-3.4305,0;-.8104,-.7702,0;.1299,-1.1105,0;-6.9133,-4.411,0;-6.573,-3.4707,0;-5.9729,-4.7512,0;-5.6327,-3.8109,0;-5.0326,-5.0915,0;-4.6923,-4.1511,0;-4.0922,-5.4317,0;-3.752,-4.4914,0;-3.1519,-5.772,0;-2.8117,-4.8316,0;-2.2116,-6.1122,0;-1.5713,-5.8122,0;-1.231,-4.8718,0;-2.1714,-4.5316,0;-.8908,-3.9315,0;-1.8311,-3.5912,0;-.5505,-2.9911,0;-1.4909,-2.6509,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL101494_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101494_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101494_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101494_s0_t1.sdf