CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13072_p0 (10835)

Formula C₂₄H₃₂N₆O₃

MW 452.56

InChIKey RGJOJUGRHPQXGF-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.7338

PSA 91.85

MR 133.14

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.41778

PM7_Total_Energy_ev -5381.59195

PM7_Electronic_Energy_ev -48832.98983

PM7_Dipole_Debye 3.22215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 468.93

PM7_COSMO_Volue_cubic_ang 544.44

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.6855547601338787

OPENEYE_Name 1-ethyl-3-[4-[(7~{R})-4-[(3~{S},4~{R})-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

SMILES c1cc(ccc1c2nc3c(c(n2)N4CCOCC4C)CCN(C3)C5COC5)NC(=O)NCC

Canonical_SMILES CCNC(=O)Nc1ccc(cc1)c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1

InChI 1/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/f/h25-26H

InChI_3D 1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1

AuxInfo 1/1/N:23,22,24,1,2,3,4,12,14,15,16,13,19,17,18,21,5,7,20,6,8,10,9,11,30,29,25,26,28,27,31,32,33/E:(4,5)(6,7)(14,15)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s5;;s6;s8;s12;;s15;;;;s17s18;s19;s21;;s23;s8d10;d9s10;s9s15s21;s13s14s20;s7s11;s11s24;d11;s16s19;s17s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:-1.7306,-1.0056,0;-.861,-2.507,0;-2.6004,-1.5095,0;-1.7308,-3.0108,0;-.8653,-1.5069,0;1.7358,0,0;-2.6049,-2.5146,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;-3.4688,-4.0158,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.0004,2.7553,0;.0004,3.7605,0;5.8561,-2.3787,0;5.4903,-1.0128,0;1.7354,3.7605,0;4.9902,-1.8787,0;1.7354,2.7553,0;3.4591,3.0575,0;-4.3313,-6.5171,0;-4.3327,-5.5171,0;.8679,-1.5035,0;;.8679,2.2578,0;3.4748,-1.0035,0;-3.4703,-3.0158,0;-4.3341,-4.5171,0;-2.6021,-4.5146,0;.8679,4.2682,0;6.3562,-1.5128,0;-1.7306,-.5056,0;-.4273,-2.7557,0;-3.0331,-1.2588,0;-1.7286,-3.5108,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;-.1697,2.2851,0;-.4921,2.8416,0;-.4918,3.6727,0;-.1725,4.2297,0;5.6061,-2.8117,0;6.2891,-2.6288,0;5.7404,-.5798,0;5.0573,-.7627,0;1.9083,4.2297,0;2.2276,3.6727,0;4.7402,-2.3117,0;1.9055,2.2851,0;3.3728,3.55,0;3.5455,2.565,0;3.9516,3.1439,0;-4.8313,-6.5178,0;-3.8313,-6.5163,0;-4.3306,-7.0171,0;-3.8327,-5.5163,0;-4.8327,-5.5178,0;-3.9036,-2.7664,0;-4.7675,-4.2677,0;

Duplicates DB13072_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p0.sdf

Formula	C₂₄H₃₂N₆O₃
MW	452.56
InChIKey	RGJOJUGRHPQXGF-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.7338
PSA	91.85
MR	133.14
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.41778
PM7_Total_Energy_ev	-5381.59195
PM7_Electronic_Energy_ev	-48832.98983
PM7_Dipole_Debye	3.22215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	468.93
PM7_COSMO_Volue_cubic_ang	544.44
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.6855547601338787
OPENEYE_Name	1-ethyl-3-[4-[(7~{R})-4-[(3~{S},4~{R})-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILES	c1cc(ccc1c2nc3c(c(n2)N4CCOCC4C)CCN(C3)C5COC5)NC(=O)NCC
Canonical_SMILES	CCNC(=O)Nc1ccc(cc1)c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1
InChI	1/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/f/h25-26H
InChI_3D	1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1
AuxInfo	1/1/N:23,22,24,1,2,3,4,12,14,15,16,13,19,17,18,21,5,7,20,6,8,10,9,11,30,29,25,26,28,27,31,32,33/E:(4,5)(6,7)(14,15)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s5;;s6;s8;s12;;s15;;;;s17s18;s19;s21;;s23;s8d10;d9s10;s9s15s21;s13s14s20;s7s11;s11s24;d11;s16s19;s17s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:-1.7306,-1.0056,0;-.861,-2.507,0;-2.6004,-1.5095,0;-1.7308,-3.0108,0;-.8653,-1.5069,0;1.7358,0,0;-2.6049,-2.5146,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;-3.4688,-4.0158,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.0004,2.7553,0;.0004,3.7605,0;5.8561,-2.3787,0;5.4903,-1.0128,0;1.7354,3.7605,0;4.9902,-1.8787,0;1.7354,2.7553,0;3.4591,3.0575,0;-4.3313,-6.5171,0;-4.3327,-5.5171,0;.8679,-1.5035,0;;.8679,2.2578,0;3.4748,-1.0035,0;-3.4703,-3.0158,0;-4.3341,-4.5171,0;-2.6021,-4.5146,0;.8679,4.2682,0;6.3562,-1.5128,0;-1.7306,-.5056,0;-.4273,-2.7557,0;-3.0331,-1.2588,0;-1.7286,-3.5108,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;-.1697,2.2851,0;-.4921,2.8416,0;-.4918,3.6727,0;-.1725,4.2297,0;5.6061,-2.8117,0;6.2891,-2.6288,0;5.7404,-.5798,0;5.0573,-.7627,0;1.9083,4.2297,0;2.2276,3.6727,0;4.7402,-2.3117,0;1.9055,2.2851,0;3.3728,3.55,0;3.5455,2.565,0;3.9516,3.1439,0;-4.8313,-6.5178,0;-3.8313,-6.5163,0;-4.3306,-7.0171,0;-3.8327,-5.5163,0;-4.8327,-5.5178,0;-3.9036,-2.7664,0;-4.7675,-4.2677,0;
Duplicates	DB13072_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p0.sdf