CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15442_p7 (12468)

Formula C₂₄H₃₁N₈O

MW 447.56

InChIKey PDGKHKMBHVFCMG-QBDCSLPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 3

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 1.04

logP 3.3434

PSA 92.41

MR 139.953

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.58065

PM7_Total_Energy_ev -5143.17179

PM7_Electronic_Energy_ev -49403.99635

PM7_Dipole_Debye 37.07757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 442.81

PM7_COSMO_Volue_cubic_ang 537.99

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 6.085

PM7_Global_Hardness_ev 3.0425

PM7_Global_Softness_ev 0.3286770747740345

PM7_Chemical_Potential_ev -7.2165

PM7_Electronigativity_ev 7.2165

PM7_Back_Donation_Energy_ev -0.760625

PM7_Electrophilicity_ev 8.558401355792933

OPENEYE_Name 4-[[5-(4-methylpiperazin-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)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n1c(c2)C(=O)NCC21CCCCC2

InChI 1/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)/p+1/fC24H31N8O/h27-28,30H/q+1

InChI_3D 1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)/p+1

AuxInfo 1/1/N:24,13,14,15,1,2,16,17,20,21,18,19,3,4,5,22,6,7,8,10,9,12,11,23,25,26,29,32,27,31,30,28,33/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;s15;;;s18;s19;;s16s17s22;;s5d10;s4d11;d9s11;s8s9s23;s12s22;s7s18s19;s20s21s24;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;s29;s32;s31;/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;2.3776,-1.3797,0;3.2471,.1214,0;3.2473,-1.8835,0;4.1168,-.3824,0;-6.6878,2.8126,0;-5.693,2.711,0;4.7142,-3.0338,0;0,2.0104,0;-2.5966,.4976,0;-3.467,1.995,0;-5.2835,1.7987,0;-7.2732,2.0019,0;2.3818,-.3797,0;4.1212,-1.3873,0;-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;1.8854,-1.2912,0;2.2054,-1.8491,0;3.5687,.5043,0;2.9256,.5043,0;2.9246,-2.2654,0;3.5666,-2.2682,0;4.6095,-.468,0;4.2876,.0876,0;-7.1378,3.0305,0;-6.5514,3.2937,0;4.2438,-3.2032,0;5.1846,-2.8644,0;4.8836,-3.5042,0;-7.7706,2.0527,0;-1.7365,2.5001,0;4.6136,-1.3003,0;

Duplicates DB15442_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p7.sdf

Formula	C₂₄H₃₁N₈O
MW	447.56
InChIKey	PDGKHKMBHVFCMG-QBDCSLPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	3
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	1.04
logP	3.3434
PSA	92.41
MR	139.953
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.58065
PM7_Total_Energy_ev	-5143.17179
PM7_Electronic_Energy_ev	-49403.99635
PM7_Dipole_Debye	37.07757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	442.81
PM7_COSMO_Volue_cubic_ang	537.99
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	6.085
PM7_Global_Hardness_ev	3.0425
PM7_Global_Softness_ev	0.3286770747740345
PM7_Chemical_Potential_ev	-7.2165
PM7_Electronigativity_ev	7.2165
PM7_Back_Donation_Energy_ev	-0.760625
PM7_Electrophilicity_ev	8.558401355792933
OPENEYE_Name	4-[[5-(4-methylpiperazin-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)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n1c(c2)C(=O)NCC21CCCCC2
InChI	1/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)/p+1/fC24H31N8O/h27-28,30H/q+1
InChI_3D	1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)/p+1
AuxInfo	1/1/N:24,13,14,15,1,2,16,17,20,21,18,19,3,4,5,22,6,7,8,10,9,12,11,23,25,26,29,32,27,31,30,28,33/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;s15;;;s18;s19;;s16s17s22;;s5d10;s4d11;d9s11;s8s9s23;s12s22;s7s18s19;s20s21s24;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;s29;s32;s31;/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;2.3776,-1.3797,0;3.2471,.1214,0;3.2473,-1.8835,0;4.1168,-.3824,0;-6.6878,2.8126,0;-5.693,2.711,0;4.7142,-3.0338,0;0,2.0104,0;-2.5966,.4976,0;-3.467,1.995,0;-5.2835,1.7987,0;-7.2732,2.0019,0;2.3818,-.3797,0;4.1212,-1.3873,0;-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;1.8854,-1.2912,0;2.2054,-1.8491,0;3.5687,.5043,0;2.9256,.5043,0;2.9246,-2.2654,0;3.5666,-2.2682,0;4.6095,-.468,0;4.2876,.0876,0;-7.1378,3.0305,0;-6.5514,3.2937,0;4.2438,-3.2032,0;5.1846,-2.8644,0;4.8836,-3.5042,0;-7.7706,2.0527,0;-1.7365,2.5001,0;4.6136,-1.3003,0;
Duplicates	DB15442_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p7.sdf