CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15442_p0 (12467)

Formula C₂₄H₃₀N₈O

MW 446.55

InChIKey PDGKHKMBHVFCMG-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.1292

PSA 91.21

MR 138.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.7483

PM7_Total_Energy_ev -5136.2558

PM7_Electronic_Energy_ev -49042.1147

PM7_Dipole_Debye 8.27087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 440.06

PM7_COSMO_Volue_cubic_ang 534.28

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 2.618400137551582

OPENEYE_Name 4-[[5-(4-methylpiperazin-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(ncc1N2CCN(CC2)C)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O

Canonical_SMILES CN1CCN(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)/f/h27-28H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3375,-1.5126,0;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;4.5882,-1.08,0;4.0869,-1.9453,0;4.7702,-1.7633,0;-7.7706,2.0527,0;-1.7365,2.5001,0;

Duplicates DB15442_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p0.sdf

Formula	C₂₄H₃₀N₈O
MW	446.55
InChIKey	PDGKHKMBHVFCMG-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.1292
PSA	91.21
MR	138.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.7483
PM7_Total_Energy_ev	-5136.2558
PM7_Electronic_Energy_ev	-49042.1147
PM7_Dipole_Debye	8.27087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	440.06
PM7_COSMO_Volue_cubic_ang	534.28
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	2.618400137551582
OPENEYE_Name	4-[[5-(4-methylpiperazin-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(ncc1N2CCN(CC2)C)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O
Canonical_SMILES	CN1CCN(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)/f/h27-28H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3375,-1.5126,0;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;4.5882,-1.08,0;4.0869,-1.9453,0;4.7702,-1.7633,0;-7.7706,2.0527,0;-1.7365,2.5001,0;
Duplicates	DB15442_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15442_p0.sdf