CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11925 (9648)

Formula C₂₅H₃₀N₆O₃

MW 462.55

InChIKey JUSFANSTBFGBAF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.0225

PSA 92.71

MR 136.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.74791

PM7_Total_Energy_ev -5477.2936

PM7_Electronic_Energy_ev -51074.57133

PM7_Dipole_Debye 5.95831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 466.73

PM7_COSMO_Volue_cubic_ang 551.44

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.171405584030213

OPENEYE_Name 3-[2,4-bis[(3~{S},4~{R})-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-~{N}-methyl-benzamide

SMILES c1cc(cc(c1)C(=O)NC)c2ccc3c(n2)nc(nc3N4CCOCC4C)N5CCOCC5C

Canonical_SMILES CNC(=O)c1cccc(c1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C

InChI 1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/f/h26H

InChI_3D 1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1

AuxInfo 1/1/N:23,24,25,1,3,4,2,5,15,16,17,18,6,19,20,21,22,8,9,7,10,11,12,14,13,31,26,27,28,29,30,32,33,34/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;s5s8;d7;s7;;s9;;;s15;s16;;;s19;s20;s21;s22;;d10s11;s11d13;d12s13;s12s15s21;s13s16s22;s14s25;d14;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:1.7311,-2.004,0;-.8736,1.5102,0;.8673,-1.5001,0;2.6024,-1.5028,0;-.0013,1.0057,0;1.7373,.0011,0;-1.739,1.0035,0;.866,-.5001,0;2.6099,-.4977,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;3.4767,.001,0;-3.4744,3.0088,0;-4.9848,-1.8794,0;-3.4744,4.014,0;-5.8546,-2.3832,0;-1.7394,4.014,0;-6.7242,-.8819,0;-1.7394,3.0088,0;-5.8544,-.3781,0;-.0157,3.311,0;-4.7288,.9619,0;5.2088,-.0017,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.9891,-.8794,0;4.342,-.5004,0;3.4783,1.001,0;-2.6069,4.5217,0;-6.7287,-1.887,0;1.7296,-2.504,0;-.8749,2.0102,0;.4339,-1.7495,0;3.0343,-1.7547,0;.4316,1.2558,0;1.7366,.5011,0;-3.6445,2.5386,0;-3.9669,3.0951,0;-4.4927,-1.7909,0;-4.8126,-2.3488,0;-3.9666,3.9262,0;-3.6473,4.4832,0;-5.5319,-2.7651,0;-6.1739,-2.7679,0;-1.5665,4.4832,0;-1.2472,3.9262,0;-7.2168,-.9675,0;-6.895,-.4119,0;-1.5693,2.5386,0;-6.176,.0048,0;-.102,3.8035,0;.0707,2.8185,0;.4768,3.3974,0;-4.346,.6404,0;-5.1117,1.2835,0;-4.4073,1.3448,0;5.4581,-.4351,0;4.9595,.4317,0;5.6422,.2476,0;4.3412,-1.0004,0;

Duplicates DB11925

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11925.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11925.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11925.sdf

Formula	C₂₅H₃₀N₆O₃
MW	462.55
InChIKey	JUSFANSTBFGBAF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.0225
PSA	92.71
MR	136.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.74791
PM7_Total_Energy_ev	-5477.2936
PM7_Electronic_Energy_ev	-51074.57133
PM7_Dipole_Debye	5.95831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	466.73
PM7_COSMO_Volue_cubic_ang	551.44
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.171405584030213
OPENEYE_Name	3-[2,4-bis[(3~{S},4~{R})-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-~{N}-methyl-benzamide
SMILES	c1cc(cc(c1)C(=O)NC)c2ccc3c(n2)nc(nc3N4CCOCC4C)N5CCOCC5C
Canonical_SMILES	CNC(=O)c1cccc(c1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
InChI	1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/f/h26H
InChI_3D	1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
AuxInfo	1/1/N:23,24,25,1,3,4,2,5,15,16,17,18,6,19,20,21,22,8,9,7,10,11,12,14,13,31,26,27,28,29,30,32,33,34/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;s5s8;d7;s7;;s9;;;s15;s16;;;s19;s20;s21;s22;;d10s11;s11d13;d12s13;s12s15s21;s13s16s22;s14s25;d14;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:1.7311,-2.004,0;-.8736,1.5102,0;.8673,-1.5001,0;2.6024,-1.5028,0;-.0013,1.0057,0;1.7373,.0011,0;-1.739,1.0035,0;.866,-.5001,0;2.6099,-.4977,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;3.4767,.001,0;-3.4744,3.0088,0;-4.9848,-1.8794,0;-3.4744,4.014,0;-5.8546,-2.3832,0;-1.7394,4.014,0;-6.7242,-.8819,0;-1.7394,3.0088,0;-5.8544,-.3781,0;-.0157,3.311,0;-4.7288,.9619,0;5.2088,-.0017,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.9891,-.8794,0;4.342,-.5004,0;3.4783,1.001,0;-2.6069,4.5217,0;-6.7287,-1.887,0;1.7296,-2.504,0;-.8749,2.0102,0;.4339,-1.7495,0;3.0343,-1.7547,0;.4316,1.2558,0;1.7366,.5011,0;-3.6445,2.5386,0;-3.9669,3.0951,0;-4.4927,-1.7909,0;-4.8126,-2.3488,0;-3.9666,3.9262,0;-3.6473,4.4832,0;-5.5319,-2.7651,0;-6.1739,-2.7679,0;-1.5665,4.4832,0;-1.2472,3.9262,0;-7.2168,-.9675,0;-6.895,-.4119,0;-1.5693,2.5386,0;-6.176,.0048,0;-.102,3.8035,0;.0707,2.8185,0;.4768,3.3974,0;-4.346,.6404,0;-5.1117,1.2835,0;-4.4073,1.3448,0;5.4581,-.4351,0;4.9595,.4317,0;5.6422,.2476,0;4.3412,-1.0004,0;
Duplicates	DB11925
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11925.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11925.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11925.sdf