CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3223_p7 (1127)

Formula C₂₁H₃₂N₅O₂

MW 386.52

InChIKey QWCRAEMEVRGPNT-QFMOGKIXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.2432

PSA 70.84

MR 119.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.67552

PM7_Total_Energy_ev -4527.46613

PM7_Electronic_Energy_ev -38250.14317

PM7_Dipole_Debye 10.06831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.076

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 422.27

PM7_COSMO_Volue_cubic_ang 484.53

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 12.076

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -7.9435

PM7_Electronigativity_ev 7.9435

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 7.634506019358741

OPENEYE_Name 8-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

SMILES c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CC3=O)CCCC4

Canonical_SMILES O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1

InChI 1/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1/fC21H32N5O2/h24H/q+1

InChI_3D 1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1

AuxInfo 1/1/N:9,10,19,18,1,11,12,2,3,21,20,15,16,13,14,7,8,5,6,4,17,22,23,26,24,25,27,28/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(22,23)(27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;s9;s9;s10;;;s13;s14;s7s8s11s12;;s18;s18;s19;s2d4;d3s4;s4s13s14;s5s6s20;s15s16s21;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-9.5958,3.2109,0;-8.6521,3.5569,0;-9.7644,2.2252,0;-8.0549,1.9281,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.3503,1.629,0;-7.4661,.3007,0;-5.5807,.9826,0;-6.6965,-.3458,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-7.877,2.9172,0;-8.9986,1.5821,0;-7.2892,1.2849,0;;-5.75,-.008,0;.0094,-1.7362,0;.0082,1.7411,0;-9.98,3.5309,0;-8.5679,4.0497,0;-10.2338,2.0531,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;-6.6009,2.0617,0;-5.9674,1.9506,0;-7.7167,-.132,0;-7.9355,.4728,0;-5.3313,1.4159,0;-5.1103,.8131,0;-6.4484,-.7799,0;-7.0803,-.6662,0;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-3.9993,-.5056,0;-4.0007,.4944,0;-5.6644,-.5006,0;

Duplicates ChEBI3223_p7;ChEBI3224_m1_p7;ChEBI132102

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p7.sdf

Formula	C₂₁H₃₂N₅O₂
MW	386.52
InChIKey	QWCRAEMEVRGPNT-QFMOGKIXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.2432
PSA	70.84
MR	119.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.67552
PM7_Total_Energy_ev	-4527.46613
PM7_Electronic_Energy_ev	-38250.14317
PM7_Dipole_Debye	10.06831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.076
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	422.27
PM7_COSMO_Volue_cubic_ang	484.53
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	12.076
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-7.9435
PM7_Electronigativity_ev	7.9435
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	7.634506019358741
OPENEYE_Name	8-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES	c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CC3=O)CCCC4
Canonical_SMILES	O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1
InChI	1/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1/fC21H32N5O2/h24H/q+1
InChI_3D	1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1
AuxInfo	1/1/N:9,10,19,18,1,11,12,2,3,21,20,15,16,13,14,7,8,5,6,4,17,22,23,26,24,25,27,28/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(22,23)(27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;s9;s9;s10;;;s13;s14;s7s8s11s12;;s18;s18;s19;s2d4;d3s4;s4s13s14;s5s6s20;s15s16s21;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-9.5958,3.2109,0;-8.6521,3.5569,0;-9.7644,2.2252,0;-8.0549,1.9281,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.3503,1.629,0;-7.4661,.3007,0;-5.5807,.9826,0;-6.6965,-.3458,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-7.877,2.9172,0;-8.9986,1.5821,0;-7.2892,1.2849,0;;-5.75,-.008,0;.0094,-1.7362,0;.0082,1.7411,0;-9.98,3.5309,0;-8.5679,4.0497,0;-10.2338,2.0531,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;-6.6009,2.0617,0;-5.9674,1.9506,0;-7.7167,-.132,0;-7.9355,.4728,0;-5.3313,1.4159,0;-5.1103,.8131,0;-6.4484,-.7799,0;-7.0803,-.6662,0;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-3.9993,-.5056,0;-4.0007,.4944,0;-5.6644,-.5006,0;
Duplicates	ChEBI3223_p7;ChEBI3224_m1_p7;ChEBI132102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p7.sdf