CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16218_p7 (12923)

Formula C₂₆H₃₅N₈O

MW 475.62

InChIKey YPJRHEKCFKOVRT-LDOVCEDTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.122

PSA 92.41

MR 149.567

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.83141

PM7_Total_Energy_ev -5443.31208

PM7_Electronic_Energy_ev -54095.63302

PM7_Dipole_Debye 35.55788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.211

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 474.77

PM7_COSMO_Volue_cubic_ang 577.31

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 10.211

PM7_Energy_Gap_ev 6.327

PM7_Global_Hardness_ev 3.1635

PM7_Global_Softness_ev 0.316105579263474

PM7_Chemical_Potential_ev -7.0475

PM7_Electronigativity_ev 7.0475

PM7_Back_Donation_Energy_ev -0.790875

PM7_Electrophilicity_ev 7.8500484036668245

OPENEYE_Name 4-[[5-(4-isopropylpiperazin-4-ium-1-yl)-2-pyridyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

SMILES c1cc(ncc1N2CC[NH+](CC2)C(C)C)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O

Canonical_SMILES O=C1NCC2(n3c1cc1c3nc(nc1)Nc1ccc(cn1)N1CC[NH+](CC1)C(C)C)CCCCC2

InChI 1/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)/p+1/fC26H35N8O/h29-30,32H/q+1

InChI_3D 1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)/p+1

AuxInfo 1/1/N:24,25,13,14,15,1,2,16,17,20,21,18,19,3,4,5,22,26,6,7,8,10,9,12,11,23,27,28,31,34,29,33,32,30,35/E:(1,2)(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;s15;;;s18;s19;;s16s17s22;;;s24s25;s5d10;s4d11;d9s11;s8s9s23;s12s22;s7s18s19;s20s21s26;s10s11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s31;s34;s33;/rC:;-.8675,.4975,0;-5.2788,.1807,0;-3.4611,-.005,0;.8675,1.5027,0;-4.3286,.4925,0;.8675,.4975,0;-5.8689,.9879,0;-4.3316,1.4925,0;-.8675,1.5027,0;-2.5995,1.4976,0;-6.8638,1.0895,0;-4.5222,4.3325,0;-5.517,4.4341,0;-4.1128,3.4202,0;-6.1024,3.6234,0;-4.6982,2.6094,0;2.5982,.4974,0;1.7286,-1.0037,0;3.4679,-.0064,0;2.5983,-1.5076,0;-6.6878,2.8126,0;-5.693,2.711,0;6.1802,-.5326,0;5.3696,-1.6914,0;5.1955,-.7067,0;0,2.0104,0;-2.5966,.4976,0;-3.467,1.995,0;-5.2835,1.7987,0;-7.2732,2.0019,0;1.7328,-.0038,0;3.4722,-1.0114,0;-1.735,2.0001,0;-7.4492,.2788,0;0,-.5,0;-1.3001,.2469,0;-5.4319,-.2953,0;-3.4597,-.505,0;1.3012,1.7514,0;-4.5585,4.8312,0;-4.0374,4.4549,0;-5.9671,4.652,0;-5.3806,4.9152,0;-3.6991,3.701,0;-3.7644,3.0615,0;-6.5161,3.3426,0;-6.4508,3.982,0;-4.2481,2.3916,0;-4.8346,2.1284,0;2.2766,.8803,0;2.9198,.8802,0;1.5565,-1.4732,0;1.2365,-.9153,0;3.6387,.4635,0;3.9605,-.0921,0;2.9177,-1.8923,0;2.2756,-1.8895,0;-7.1378,3.0305,0;-6.5514,3.2937,0;6.0932,-.0402,0;6.2673,-1.0249,0;6.6726,-.4455,0;5.862,-1.6043,0;4.8772,-1.7785,0;5.4567,-2.1838,0;5.1084,-.2143,0;-7.7706,2.0527,0;-1.7365,2.5001,0;3.6416,-1.4818,0;

Duplicates DB16218_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p7.sdf

Formula	C₂₆H₃₅N₈O
MW	475.62
InChIKey	YPJRHEKCFKOVRT-LDOVCEDTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.122
PSA	92.41
MR	149.567
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.83141
PM7_Total_Energy_ev	-5443.31208
PM7_Electronic_Energy_ev	-54095.63302
PM7_Dipole_Debye	35.55788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.211
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	474.77
PM7_COSMO_Volue_cubic_ang	577.31
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	10.211
PM7_Energy_Gap_ev	6.327
PM7_Global_Hardness_ev	3.1635
PM7_Global_Softness_ev	0.316105579263474
PM7_Chemical_Potential_ev	-7.0475
PM7_Electronigativity_ev	7.0475
PM7_Back_Donation_Energy_ev	-0.790875
PM7_Electrophilicity_ev	7.8500484036668245
OPENEYE_Name	4-[[5-(4-isopropylpiperazin-4-ium-1-yl)-2-pyridyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILES	c1cc(ncc1N2CC[NH+](CC2)C(C)C)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O
Canonical_SMILES	O=C1NCC2(n3c1cc1c3nc(nc1)Nc1ccc(cn1)N1CC[NH+](CC1)C(C)C)CCCCC2
InChI	1/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)/p+1/fC26H35N8O/h29-30,32H/q+1
InChI_3D	1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)/p+1
AuxInfo	1/1/N:24,25,13,14,15,1,2,16,17,20,21,18,19,3,4,5,22,26,6,7,8,10,9,12,11,23,27,28,31,34,29,33,32,30,35/E:(1,2)(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;s15;;;s18;s19;;s16s17s22;;;s24s25;s5d10;s4d11;d9s11;s8s9s23;s12s22;s7s18s19;s20s21s26;s10s11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s31;s34;s33;/rC:;-.8675,.4975,0;-5.2788,.1807,0;-3.4611,-.005,0;.8675,1.5027,0;-4.3286,.4925,0;.8675,.4975,0;-5.8689,.9879,0;-4.3316,1.4925,0;-.8675,1.5027,0;-2.5995,1.4976,0;-6.8638,1.0895,0;-4.5222,4.3325,0;-5.517,4.4341,0;-4.1128,3.4202,0;-6.1024,3.6234,0;-4.6982,2.6094,0;2.5982,.4974,0;1.7286,-1.0037,0;3.4679,-.0064,0;2.5983,-1.5076,0;-6.6878,2.8126,0;-5.693,2.711,0;6.1802,-.5326,0;5.3696,-1.6914,0;5.1955,-.7067,0;0,2.0104,0;-2.5966,.4976,0;-3.467,1.995,0;-5.2835,1.7987,0;-7.2732,2.0019,0;1.7328,-.0038,0;3.4722,-1.0114,0;-1.735,2.0001,0;-7.4492,.2788,0;0,-.5,0;-1.3001,.2469,0;-5.4319,-.2953,0;-3.4597,-.505,0;1.3012,1.7514,0;-4.5585,4.8312,0;-4.0374,4.4549,0;-5.9671,4.652,0;-5.3806,4.9152,0;-3.6991,3.701,0;-3.7644,3.0615,0;-6.5161,3.3426,0;-6.4508,3.982,0;-4.2481,2.3916,0;-4.8346,2.1284,0;2.2766,.8803,0;2.9198,.8802,0;1.5565,-1.4732,0;1.2365,-.9153,0;3.6387,.4635,0;3.9605,-.0921,0;2.9177,-1.8923,0;2.2756,-1.8895,0;-7.1378,3.0305,0;-6.5514,3.2937,0;6.0932,-.0402,0;6.2673,-1.0249,0;6.6726,-.4455,0;5.862,-1.6043,0;4.8772,-1.7785,0;5.4567,-2.1838,0;5.1084,-.2143,0;-7.7706,2.0527,0;-1.7365,2.5001,0;3.6416,-1.4818,0;
Duplicates	DB16218_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p7.sdf