CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08642_p0 (8262)

Formula C₁₉H₂₉N₅O₃

MW 375.47

InChIKey JJWPLCQODKLEHY-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.5705

PSA 107.36

MR 113.022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.8664

PM7_Total_Energy_ev -4540.49002

PM7_Electronic_Energy_ev -38655.77805

PM7_Dipole_Debye 5.35858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev 0.47

PM7_COSMO_Area_square_ang 398.68

PM7_COSMO_Volue_cubic_ang 460.11

PM7_Electron_Affinity_ev -0.47

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -3.71

PM7_Electronigativity_ev 3.71

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 1.6464234449760766

OPENEYE_Name (2~{R},6~{S})-6-[(3,4,5-trimethoxy-~{N}-methyl-anilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

SMILES c1c(cc(c(c1OC)OC)OC)N(C)CC2CC3=C(CC2)NC(N=C3N)N

Canonical_SMILES COc1cc(cc(c1OC)OC)N(C[C@H]1CCC2=C(C1)C(=N[C@@H](N2)N)N)C

InChI 1/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/f/h20H2

InChI_3D 1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1

AuxInfo 1/1/N:15,16,17,18,12,11,10,1,2,19,13,3,7,8,4,5,6,9,14,22,23,21,20,24,25,26,27/E:(2,3)(8,9)(15,16)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;s7;s8;s11;s10s12;;;;;;s13;d9s14;s8s14;s9;s14;s3s15s19;s4s16;s5s17;s6s18;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s22;s23;s23;/rC:-3.0453,-1.4213,0;-2.7407,-3.1293,0;-2.4032,-2.188,0;-4.0349,-1.5978,0;-3.7302,-3.3058,0;-4.3824,-2.5409,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;;3.4735,1.0079,0;-.0361,-2.6455,0;-4.3339,.1083,0;-5.0516,-4.4257,0;-6.0111,-1.9517,0;-.3402,-.9404,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;4.4584,.8349,0;-.6804,-1.8807,0;-4.6769,-.8311,0;-4.0676,-4.2472,0;-5.3668,-2.7165,0;-2.8745,-.9514,0;-2.418,-3.5113,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.4925,.0863,0;3.6445,1.4777,0;-.4185,-2.9676,0;.3463,-2.3234,0;.2861,-3.0279,0;-3.8642,-.0632,0;-4.8036,.2797,0;-4.1624,.5779,0;-5.1408,-3.9337,0;-4.9624,-4.9176,0;-5.5436,-4.5149,0;-6.3935,-2.2739,0;-5.6287,-1.6296,0;-6.3332,-1.5693,0;.13,-1.1105,0;-.8104,-.7703,0;2.5998,2.0123,0;2.1707,-1.7489,0;3.0367,-1.7489,0;4.7796,1.2181,0;4.6297,.3651,0;

Duplicates DB08642_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08642_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08642_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08642_p0.sdf

Formula	C₁₉H₂₉N₅O₃
MW	375.47
InChIKey	JJWPLCQODKLEHY-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.5705
PSA	107.36
MR	113.022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.8664
PM7_Total_Energy_ev	-4540.49002
PM7_Electronic_Energy_ev	-38655.77805
PM7_Dipole_Debye	5.35858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	0.47
PM7_COSMO_Area_square_ang	398.68
PM7_COSMO_Volue_cubic_ang	460.11
PM7_Electron_Affinity_ev	-0.47
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-3.71
PM7_Electronigativity_ev	3.71
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	1.6464234449760766
OPENEYE_Name	(2~{R},6~{S})-6-[(3,4,5-trimethoxy-~{N}-methyl-anilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
SMILES	c1c(cc(c(c1OC)OC)OC)N(C)CC2CC3=C(CC2)NC(N=C3N)N
Canonical_SMILES	COc1cc(cc(c1OC)OC)N(C[C@H]1CCC2=C(C1)C(=N[C@@H](N2)N)N)C
InChI	1/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/f/h20H2
InChI_3D	1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
AuxInfo	1/1/N:15,16,17,18,12,11,10,1,2,19,13,3,7,8,4,5,6,9,14,22,23,21,20,24,25,26,27/E:(2,3)(8,9)(15,16)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;s7;s8;s11;s10s12;;;;;;s13;d9s14;s8s14;s9;s14;s3s15s19;s4s16;s5s17;s6s18;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s22;s23;s23;/rC:-3.0453,-1.4213,0;-2.7407,-3.1293,0;-2.4032,-2.188,0;-4.0349,-1.5978,0;-3.7302,-3.3058,0;-4.3824,-2.5409,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;;3.4735,1.0079,0;-.0361,-2.6455,0;-4.3339,.1083,0;-5.0516,-4.4257,0;-6.0111,-1.9517,0;-.3402,-.9404,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;4.4584,.8349,0;-.6804,-1.8807,0;-4.6769,-.8311,0;-4.0676,-4.2472,0;-5.3668,-2.7165,0;-2.8745,-.9514,0;-2.418,-3.5113,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.4925,.0863,0;3.6445,1.4777,0;-.4185,-2.9676,0;.3463,-2.3234,0;.2861,-3.0279,0;-3.8642,-.0632,0;-4.8036,.2797,0;-4.1624,.5779,0;-5.1408,-3.9337,0;-4.9624,-4.9176,0;-5.5436,-4.5149,0;-6.3935,-2.2739,0;-5.6287,-1.6296,0;-6.3332,-1.5693,0;.13,-1.1105,0;-.8104,-.7703,0;2.5998,2.0123,0;2.1707,-1.7489,0;3.0367,-1.7489,0;4.7796,1.2181,0;4.6297,.3651,0;
Duplicates	DB08642_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08642_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08642_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08642_p0.sdf