CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11864_p7 (9585)

Formula C₂₅H₃₀N₉O₃

MW 504.57

InChIKey DTYWJKSSUANMHD-TUPSAIPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.55

logP 2.9619

PSA 126.2

MR 146.183

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.4598

PM7_Total_Energy_ev -6025.30554

PM7_Electronic_Energy_ev -52670.23569

PM7_Dipole_Debye 7.36132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.698

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 527.94

PM7_COSMO_Volue_cubic_ang 589.84

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 10.698

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -7.3005

PM7_Electronigativity_ev 7.3005

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 7.8436056291390726

OPENEYE_Name 4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-ium-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)CC[NH+]5CCN(CC5)c6ccc(cc6)OCCOC

Canonical_SMILES COCCOc1ccc(cc1)N1CC[NH+](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)/p+1/fC25H30N9O3/h31H,26H2/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-1.9428,-1.715,0;8.2074,6.8628,0;6.4888,7.1009,0;8.3454,7.8585,0;6.6268,8.0966,0;-.9645,-1.5006,0;3.2641,-.4148,0;-2.4459,-.8508,0;2.5895,.3345,0;7.2798,6.4891,0;7.5557,8.4805,0;-.8636,-.5042,0;3.0937,1.2078,0;;1.5812,.3442,0;1.584,2.0818,0;6.2151,5.1247,0;7.9335,4.8866,0;6.0771,4.1291,0;7.7955,3.891,0;11.3988,10.9766,0;4.823,1.6672,0;5.5662,2.3364,0;8.6195,9.8474,0;9.5459,10.2238,0;4.1854,-.0047,0;.9156,-.4022,0;.0999,.9951,0;2.5923,2.0818,0;4.0799,.9981,0;1.077,1.2078,0;7.1426,5.4986,0;6.8667,3.5074,0;1.0849,2.9483,0;-1.7837,-.1009,0;7.693,9.471,0;10.4724,10.6002,0;-2.1439,-2.1727,0;8.6015,6.5552,0;6.0259,6.9121,0;8.8091,8.0453,0;6.2313,8.4025,0;-.5913,-1.8333,0;3.1601,-.9039,0;-2.9435,-.8018,0;6.1111,5.6138,0;5.7154,5.1068,0;8.4094,4.7335,0;8.1665,5.329,0;5.6016,4.2836,0;5.8415,3.6881,0;7.9023,3.4026,0;8.2951,3.9104,0;11.587,10.5134,0;11.2106,11.4398,0;11.8621,11.1648,0;5.1576,1.2957,0;4.4885,2.0388,0;5.9007,1.9648,0;5.2316,2.7079,0;8.4313,10.3106,0;8.8077,9.3842,0;9.7341,9.7606,0;9.3577,10.687,0;.5849,2.9489,0;1.3353,3.3811,0;7.1333,3.0844,0;

Duplicates DB11864_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p7.sdf

Formula	C₂₅H₃₀N₉O₃
MW	504.57
InChIKey	DTYWJKSSUANMHD-TUPSAIPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.55
logP	2.9619
PSA	126.2
MR	146.183
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.4598
PM7_Total_Energy_ev	-6025.30554
PM7_Electronic_Energy_ev	-52670.23569
PM7_Dipole_Debye	7.36132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.698
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	527.94
PM7_COSMO_Volue_cubic_ang	589.84
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	10.698
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-7.3005
PM7_Electronigativity_ev	7.3005
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	7.8436056291390726
OPENEYE_Name	4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-ium-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)CC[NH+]5CCN(CC5)c6ccc(cc6)OCCOC
Canonical_SMILES	COCCOc1ccc(cc1)N1CC[NH+](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)/p+1/fC25H30N9O3/h31H,26H2/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-1.9428,-1.715,0;8.2074,6.8628,0;6.4888,7.1009,0;8.3454,7.8585,0;6.6268,8.0966,0;-.9645,-1.5006,0;3.2641,-.4148,0;-2.4459,-.8508,0;2.5895,.3345,0;7.2798,6.4891,0;7.5557,8.4805,0;-.8636,-.5042,0;3.0937,1.2078,0;;1.5812,.3442,0;1.584,2.0818,0;6.2151,5.1247,0;7.9335,4.8866,0;6.0771,4.1291,0;7.7955,3.891,0;11.3988,10.9766,0;4.823,1.6672,0;5.5662,2.3364,0;8.6195,9.8474,0;9.5459,10.2238,0;4.1854,-.0047,0;.9156,-.4022,0;.0999,.9951,0;2.5923,2.0818,0;4.0799,.9981,0;1.077,1.2078,0;7.1426,5.4986,0;6.8667,3.5074,0;1.0849,2.9483,0;-1.7837,-.1009,0;7.693,9.471,0;10.4724,10.6002,0;-2.1439,-2.1727,0;8.6015,6.5552,0;6.0259,6.9121,0;8.8091,8.0453,0;6.2313,8.4025,0;-.5913,-1.8333,0;3.1601,-.9039,0;-2.9435,-.8018,0;6.1111,5.6138,0;5.7154,5.1068,0;8.4094,4.7335,0;8.1665,5.329,0;5.6016,4.2836,0;5.8415,3.6881,0;7.9023,3.4026,0;8.2951,3.9104,0;11.587,10.5134,0;11.2106,11.4398,0;11.8621,11.1648,0;5.1576,1.2957,0;4.4885,2.0388,0;5.9007,1.9648,0;5.2316,2.7079,0;8.4313,10.3106,0;8.8077,9.3842,0;9.7341,9.7606,0;9.3577,10.687,0;.5849,2.9489,0;1.3353,3.3811,0;7.1333,3.0844,0;
Duplicates	DB11864_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11864_p7.sdf