CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11864_p0 (9584)

Formula C₂₅H₂₉N₉O₃

MW 503.56

InChIKey DTYWJKSSUANMHD-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.55

logP 2.7477

PSA 125

MR 145.22

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.57464

PM7_Total_Energy_ev -6018.17832

PM7_Electronic_Energy_ev -52363.80797

PM7_Dipole_Debye 6.21404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.776

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 526.37

PM7_COSMO_Volue_cubic_ang 585.85

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 7.776

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 2.757453908984831

OPENEYE_Name 4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

SMILES c1cc(oc1)c2nc3c4cnn(c4nc(n3n2)N)CCN5CCN(CC5)c6ccc(cc6)OCCOC

Canonical_SMILES COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1

InChI 1/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)/f/h26H2

InChI_3D 1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

AuxInfo 1/1/N:21,1,6,2,3,4,5,19,20,23,17,18,22,8,25,24,7,10,11,9,12,14,13,15,16,34,26,27,29,28,33,32,30,31,37,36,35/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d6;d9;s12;s9;;;;s17;s18;;;s22;;s24;d7;s14d15;d14;s13d16;s13s22s26;s15s16s28;s10s17s18;s19s20s23;s16;s8s12;s11s24;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s34;s34;/rC:-1.9428,-1.715,0;8.3355,5.9973,0;9.4965,4.708,0;9.0825,6.67,0;10.2435,5.3806,0;-.9645,-1.5006,0;3.2641,-.4148,0;-2.4459,-.8508,0;2.5895,.3345,0;8.5463,5.0198,0;10.0403,6.365,0;-.8636,-.5042,0;3.0937,1.2078,0;;1.5812,.3442,0;1.584,2.0818,0;8.0138,3.3731,0;6.853,4.6623,0;7.2669,2.7005,0;6.106,3.9897,0;9.9517,10.9467,0;4.823,1.6672,0;5.5662,2.3364,0;10.5755,8.0123,0;10.3676,8.9904,0;4.1854,-.0047,0;.9156,-.4022,0;.0999,.9951,0;2.5923,2.0818,0;4.0799,.9981,0;1.077,1.2078,0;7.8032,4.3506,0;6.3093,3.0055,0;1.0849,2.9483,0;-1.7837,-.1009,0;10.7834,7.0341,0;10.1597,9.9686,0;-2.1439,-2.1727,0;7.8598,6.1511,0;9.5997,4.2188,0;8.9771,7.1587,0;10.7186,5.2247,0;-.5913,-1.8333,0;3.1601,-.9039,0;-2.9435,-.8018,0;8.477,3.5612,0;8.2791,2.9493,0;6.4592,4.9704,0;7.0885,5.1033,0;7.6615,2.3934,0;7.0338,2.2581,0;5.6417,3.8042,0;5.8419,4.4142,0;9.4627,10.8428,0;10.4408,11.0507,0;9.8478,11.4358,0;5.1576,1.2957,0;4.4885,2.0388,0;5.2316,2.7079,0;5.9007,1.9648,0;11.0646,8.1163,0;10.0864,7.9083,0;9.8785,8.8865,0;10.8567,9.0944,0;.5849,2.9489,0;1.3353,3.3811,0;

Duplicates DB11864_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p0.sdf

Formula	C₂₅H₂₉N₉O₃
MW	503.56
InChIKey	DTYWJKSSUANMHD-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.55
logP	2.7477
PSA	125
MR	145.22
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.57464
PM7_Total_Energy_ev	-6018.17832
PM7_Electronic_Energy_ev	-52363.80797
PM7_Dipole_Debye	6.21404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.776
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	526.37
PM7_COSMO_Volue_cubic_ang	585.85
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	7.776
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	2.757453908984831
OPENEYE_Name	4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILES	c1cc(oc1)c2nc3c4cnn(c4nc(n3n2)N)CCN5CCN(CC5)c6ccc(cc6)OCCOC
Canonical_SMILES	COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
InChI	1/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)/f/h26H2
InChI_3D	1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
AuxInfo	1/1/N:21,1,6,2,3,4,5,19,20,23,17,18,22,8,25,24,7,10,11,9,12,14,13,15,16,34,26,27,29,28,33,32,30,31,37,36,35/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d6;d9;s12;s9;;;;s17;s18;;;s22;;s24;d7;s14d15;d14;s13d16;s13s22s26;s15s16s28;s10s17s18;s19s20s23;s16;s8s12;s11s24;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s34;s34;/rC:-1.9428,-1.715,0;8.3355,5.9973,0;9.4965,4.708,0;9.0825,6.67,0;10.2435,5.3806,0;-.9645,-1.5006,0;3.2641,-.4148,0;-2.4459,-.8508,0;2.5895,.3345,0;8.5463,5.0198,0;10.0403,6.365,0;-.8636,-.5042,0;3.0937,1.2078,0;;1.5812,.3442,0;1.584,2.0818,0;8.0138,3.3731,0;6.853,4.6623,0;7.2669,2.7005,0;6.106,3.9897,0;9.9517,10.9467,0;4.823,1.6672,0;5.5662,2.3364,0;10.5755,8.0123,0;10.3676,8.9904,0;4.1854,-.0047,0;.9156,-.4022,0;.0999,.9951,0;2.5923,2.0818,0;4.0799,.9981,0;1.077,1.2078,0;7.8032,4.3506,0;6.3093,3.0055,0;1.0849,2.9483,0;-1.7837,-.1009,0;10.7834,7.0341,0;10.1597,9.9686,0;-2.1439,-2.1727,0;7.8598,6.1511,0;9.5997,4.2188,0;8.9771,7.1587,0;10.7186,5.2247,0;-.5913,-1.8333,0;3.1601,-.9039,0;-2.9435,-.8018,0;8.477,3.5612,0;8.2791,2.9493,0;6.4592,4.9704,0;7.0885,5.1033,0;7.6615,2.3934,0;7.0338,2.2581,0;5.6417,3.8042,0;5.8419,4.4142,0;9.4627,10.8428,0;10.4408,11.0507,0;9.8478,11.4358,0;5.1576,1.2957,0;4.4885,2.0388,0;5.2316,2.7079,0;5.9007,1.9648,0;11.0646,8.1163,0;10.0864,7.9083,0;9.8785,8.8865,0;10.8567,9.0944,0;.5849,2.9489,0;1.3353,3.3811,0;
Duplicates	DB11864_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p0.sdf