CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00975 (1143)

Formula C₂₄H₄₀N₈O₄

MW 504.63

InChIKey IZEKFCXSFNUWAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.24

logP 0.1124

PSA 145.44

MR 146.315

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.0603

PM7_Total_Energy_ev -6157.24699

PM7_Electronic_Energy_ev -64438.43271

PM7_Dipole_Debye 1.67423

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.417

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 494.68

PM7_COSMO_Volue_cubic_ang 624.94

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 7.417

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -4.0635

PM7_Electronigativity_ev 4.0635

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 2.46191028030416

OPENEYE_Name 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

SMILES c12c(c(nc(n1)N(CCO)CCO)N3CCCCC3)nc(nc2N4CCCCC4)N(CCO)CCO

Canonical_SMILES OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCO

InChI 1/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2

InChI_3D 1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s7;s7;s8;s8;s9;s10;s11;s12;;;;;s17;s18;s19;s20;s1d6;s2d5;d3s5;d4s6;s3s13s14;s4s15s16;s5s17s18;s6s19s20;s21;s22;s23;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s34;s35;s36;/rC:1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;3.4748,.0022,0;.8669,-3.5082,0;2.5932,4.5228,0;-.0004,-3.0104,0;1.7346,-3.011,0;3.462,4.0276,0;1.727,4.023,0;-.0001,-2.0052,0;1.7349,-2.0058,0;3.4647,3.0224,0;1.7297,3.0178,0;-1.732,1.0007,0;-.8704,2.5032,0;5.2069,.002,0;4.3407,-1.4979,0;-2.5966,.4982,0;-.8733,3.5032,0;6.0729,.5019,0;4.3405,-2.4979,0;2.6038,-.4989,0;.8679,1.5135,0;;3.4735,1.0079,0;.8676,-1.4978,0;2.5985,2.5124,0;-.8675,1.5032,0;4.3408,-.4979,0;-3.4612,-.0043,0;-.8761,4.5032,0;6.939,1.0018,0;4.3404,-3.4979,0;1.1878,-3.8916,0;.5458,-3.8914,0;2.2711,4.9053,0;2.9132,4.907,0;-.1707,-3.4805,0;-.4929,-2.9239,0;2.2271,-2.9248,0;1.9045,-3.4812,0;3.6308,4.4982,0;3.9547,3.9426,0;1.2347,3.9353,0;1.5556,4.4927,0;-.4923,-2.0929,0;-.1728,-1.536,0;1.9079,-1.5367,0;2.2271,-2.0937,0;3.9567,3.1115,0;3.6388,2.5537,0;1.5581,2.5481,0;1.2372,3.1043,0;-1.9833,1.433,0;-1.4808,.5684,0;-.3704,2.5046,0;-1.3704,2.5017,0;5.4568,-.431,0;4.9569,.435,0;3.8407,-1.4978,0;4.8407,-1.498,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.3733,3.5017,0;-.3733,3.5046,0;5.823,.9349,0;6.3229,.0689,0;4.8405,-2.498,0;3.8405,-2.4978,0;-3.4597,-.5043,0;-1.3099,4.7519,0;6.9391,1.5018,0;4.7734,-3.748,0;

Duplicates DB00975

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00975.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00975.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00975.sdf

Formula	C₂₄H₄₀N₈O₄
MW	504.63
InChIKey	IZEKFCXSFNUWAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.24
logP	0.1124
PSA	145.44
MR	146.315
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.0603
PM7_Total_Energy_ev	-6157.24699
PM7_Electronic_Energy_ev	-64438.43271
PM7_Dipole_Debye	1.67423
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.417
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	494.68
PM7_COSMO_Volue_cubic_ang	624.94
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	7.417
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-4.0635
PM7_Electronigativity_ev	4.0635
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	2.46191028030416
OPENEYE_Name	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILES	c12c(c(nc(n1)N(CCO)CCO)N3CCCCC3)nc(nc2N4CCCCC4)N(CCO)CCO
Canonical_SMILES	OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCO
InChI	1/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
InChI_3D	1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s7;s7;s8;s8;s9;s10;s11;s12;;;;;s17;s18;s19;s20;s1d6;s2d5;d3s5;d4s6;s3s13s14;s4s15s16;s5s17s18;s6s19s20;s21;s22;s23;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s34;s35;s36;/rC:1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;3.4748,.0022,0;.8669,-3.5082,0;2.5932,4.5228,0;-.0004,-3.0104,0;1.7346,-3.011,0;3.462,4.0276,0;1.727,4.023,0;-.0001,-2.0052,0;1.7349,-2.0058,0;3.4647,3.0224,0;1.7297,3.0178,0;-1.732,1.0007,0;-.8704,2.5032,0;5.2069,.002,0;4.3407,-1.4979,0;-2.5966,.4982,0;-.8733,3.5032,0;6.0729,.5019,0;4.3405,-2.4979,0;2.6038,-.4989,0;.8679,1.5135,0;;3.4735,1.0079,0;.8676,-1.4978,0;2.5985,2.5124,0;-.8675,1.5032,0;4.3408,-.4979,0;-3.4612,-.0043,0;-.8761,4.5032,0;6.939,1.0018,0;4.3404,-3.4979,0;1.1878,-3.8916,0;.5458,-3.8914,0;2.2711,4.9053,0;2.9132,4.907,0;-.1707,-3.4805,0;-.4929,-2.9239,0;2.2271,-2.9248,0;1.9045,-3.4812,0;3.6308,4.4982,0;3.9547,3.9426,0;1.2347,3.9353,0;1.5556,4.4927,0;-.4923,-2.0929,0;-.1728,-1.536,0;1.9079,-1.5367,0;2.2271,-2.0937,0;3.9567,3.1115,0;3.6388,2.5537,0;1.5581,2.5481,0;1.2372,3.1043,0;-1.9833,1.433,0;-1.4808,.5684,0;-.3704,2.5046,0;-1.3704,2.5017,0;5.4568,-.431,0;4.9569,.435,0;3.8407,-1.4978,0;4.8407,-1.498,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.3733,3.5017,0;-.3733,3.5046,0;5.823,.9349,0;6.3229,.0689,0;4.8405,-2.498,0;3.8405,-2.4978,0;-3.4597,-.5043,0;-1.3099,4.7519,0;6.9391,1.5018,0;4.7734,-3.748,0;
Duplicates	DB00975
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00975.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00975.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00975.sdf