CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12483_p0_t0 (10249)

Formula C₂₃H₂₈N₈O₄

MW 480.53

InChIKey PZBCKZWLPGJMAO-FIFVHFHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.04

logP 0.7125

PSA 142.01

MR 135.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.49617

PM7_Total_Energy_ev -5871.2219

PM7_Electronic_Energy_ev -54408.24863

PM7_Dipole_Debye 5.71307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 464.81

PM7_COSMO_Volue_cubic_ang 550.58

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.0305981450719823

OPENEYE_Name 2-amino-~{N}-[7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide

SMILES c1cc(c(c2c1C3=NCCN3C(=N2)NC(=O)c4cnc(nc4)N)OC)OCCCN5CCOCC5

Canonical_SMILES COc1c(OCCCN2CCOCC2)ccc2c1nc(NC(=O)c1cnc(nc1)N)n1c2=NCC1

InChI 1/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)/f/h29H,24H2

InChI_3D 1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)

AuxInfo 1/1/N:20,21,1,2,14,22,15,16,17,23,18,19,3,4,6,5,8,7,9,11,13,10,12,30,27,24,25,26,31,29,28,32,34,33,35/E:(8,9)(11,12)(13,14)(26,27)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s7d8;;s5;;s6;;s14;;;s16;s17;;;s21;s21;s3d10;d4s10;s7d12;d11s14;s11s12s15;s16s17s22;s10;s12s13;d13;s18s19;s9s20;s8s23;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s30;s30;s31;/rC:.8679,1.5134,0;0,1.0056,0;5.2092,-3.0023,0;6.0741,-1.4981,0;1.7358,1.0056,0;5.2075,-1.9972,0;1.7371,0,0;;.8679,-.4978,0;6.944,-2.9993,0;2.6012,1.5124,0;3.4748,.0022,0;4.3413,-1.4975,0;3.817,2.5999,0;4.224,1.6775,0;.0086,-4.9975,0;-1.7264,-5,0;.01,-6.0027,0;-1.725,-6.0052,0;1.7334,-1.9981,0;-.8625,-2.5012,0;-.8611,-3.5012,0;-.8639,-1.5012,0;6.0775,-3.5083,0;6.9423,-1.9942,0;2.6038,-.4989,0;2.814,2.4976,0;3.4726,1.0054,0;-.8596,-4.5012,0;7.8124,-3.4954,0;4.341,-.4975,0;3.4755,-1.9978,0;-.8568,-6.5116,0;.8676,-1.4978,0;-.8653,-.5012,0;.8679,2.0134,0;-.4337,1.2543,0;4.7759,-3.2518,0;6.0732,-.9981,0;3.7146,3.0893,0;4.293,2.7529,0;4.6578,1.9261,0;4.5166,1.272,0;.178,-4.5271,0;.5012,-5.0831,0;-2.2188,-5.087,0;-1.8972,-4.53,0;.5021,-5.9142,0;.1835,-6.4716,0;-1.8972,-6.4746,0;-2.2174,-5.9181,0;1.9836,-1.5651,0;1.4833,-2.431,0;2.1664,-2.2482,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.3611,-3.5005,0;-1.3611,-3.5019,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;7.8147,-3.9953,0;8.2442,-3.2434,0;4.7739,-.2474,0;

Duplicates DB12483_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12483_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12483_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12483_p0_t0.sdf

Formula	C₂₃H₂₈N₈O₄
MW	480.53
InChIKey	PZBCKZWLPGJMAO-FIFVHFHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.04
logP	0.7125
PSA	142.01
MR	135.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.49617
PM7_Total_Energy_ev	-5871.2219
PM7_Electronic_Energy_ev	-54408.24863
PM7_Dipole_Debye	5.71307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	464.81
PM7_COSMO_Volue_cubic_ang	550.58
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.0305981450719823
OPENEYE_Name	2-amino-~{N}-[7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide
SMILES	c1cc(c(c2c1C3=NCCN3C(=N2)NC(=O)c4cnc(nc4)N)OC)OCCCN5CCOCC5
Canonical_SMILES	COc1c(OCCCN2CCOCC2)ccc2c1nc(NC(=O)c1cnc(nc1)N)n1c2=NCC1
InChI	1/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)/f/h29H,24H2
InChI_3D	1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
AuxInfo	1/1/N:20,21,1,2,14,22,15,16,17,23,18,19,3,4,6,5,8,7,9,11,13,10,12,30,27,24,25,26,31,29,28,32,34,33,35/E:(8,9)(11,12)(13,14)(26,27)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;d5;s2;s7d8;;s5;;s6;;s14;;;s16;s17;;;s21;s21;s3d10;d4s10;s7d12;d11s14;s11s12s15;s16s17s22;s10;s12s13;d13;s18s19;s9s20;s8s23;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s30;s30;s31;/rC:.8679,1.5134,0;0,1.0056,0;5.2092,-3.0023,0;6.0741,-1.4981,0;1.7358,1.0056,0;5.2075,-1.9972,0;1.7371,0,0;;.8679,-.4978,0;6.944,-2.9993,0;2.6012,1.5124,0;3.4748,.0022,0;4.3413,-1.4975,0;3.817,2.5999,0;4.224,1.6775,0;.0086,-4.9975,0;-1.7264,-5,0;.01,-6.0027,0;-1.725,-6.0052,0;1.7334,-1.9981,0;-.8625,-2.5012,0;-.8611,-3.5012,0;-.8639,-1.5012,0;6.0775,-3.5083,0;6.9423,-1.9942,0;2.6038,-.4989,0;2.814,2.4976,0;3.4726,1.0054,0;-.8596,-4.5012,0;7.8124,-3.4954,0;4.341,-.4975,0;3.4755,-1.9978,0;-.8568,-6.5116,0;.8676,-1.4978,0;-.8653,-.5012,0;.8679,2.0134,0;-.4337,1.2543,0;4.7759,-3.2518,0;6.0732,-.9981,0;3.7146,3.0893,0;4.293,2.7529,0;4.6578,1.9261,0;4.5166,1.272,0;.178,-4.5271,0;.5012,-5.0831,0;-2.2188,-5.087,0;-1.8972,-4.53,0;.5021,-5.9142,0;.1835,-6.4716,0;-1.8972,-6.4746,0;-2.2174,-5.9181,0;1.9836,-1.5651,0;1.4833,-2.431,0;2.1664,-2.2482,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.3611,-3.5005,0;-1.3611,-3.5019,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;7.8147,-3.9953,0;8.2442,-3.2434,0;4.7739,-.2474,0;
Duplicates	DB12483_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12483_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12483_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12483_p0_t0.sdf