CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00490_p0 (518)

Formula C₂₁H₃₁N₅O₂

MW 385.51

InChIKey QWCRAEMEVRGPNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.029

PSA 69.64

MR 118.699

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.01752

PM7_Total_Energy_ev -4520.16263

PM7_Electronic_Energy_ev -37757.13852

PM7_Dipole_Debye 4.09024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 420.61

PM7_COSMO_Volue_cubic_ang 480.71

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.2189793443964008

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

SMILES c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CC3=O)CCCC4

Canonical_SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(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

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

AuxInfo 1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.0151,-.0228,0;-9.5163,.8498,0;-9.509,-.8853,0;-8.0102,-.0112,0;.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;-6.5138,.8583,0;-6.5114,-.8765,0;-5.5087,.8597,0;-5.5063,-.8751,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-8.5114,.8599,0;-8.509,-.8838,0;-7.0102,-.0098,0;;-5,-.007,0;.0094,-1.7362,0;.0082,1.7411,0;-10.5151,-.0257,0;-9.7694,1.281,0;-9.7571,-1.3194,0;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;-6.9842,1.0278,0;-6.4281,1.3509,0;-6.4243,-1.3689,0;-6.9813,-1.0473,0;-5.5972,1.3518,0;-5.0398,1.0332,0;-5.0369,-1.0473,0;-5.5934,-1.3674,0;-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;

Duplicates DB00490_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00490_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00490_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00490_p0.sdf

Formula	C₂₁H₃₁N₅O₂
MW	385.51
InChIKey	QWCRAEMEVRGPNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.029
PSA	69.64
MR	118.699
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.01752
PM7_Total_Energy_ev	-4520.16263
PM7_Electronic_Energy_ev	-37757.13852
PM7_Dipole_Debye	4.09024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	420.61
PM7_COSMO_Volue_cubic_ang	480.71
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.2189793443964008
OPENEYE_Name	8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES	c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CC3=O)CCCC4
Canonical_SMILES	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(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
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
AuxInfo	1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.0151,-.0228,0;-9.5163,.8498,0;-9.509,-.8853,0;-8.0102,-.0112,0;.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;-6.5138,.8583,0;-6.5114,-.8765,0;-5.5087,.8597,0;-5.5063,-.8751,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-8.5114,.8599,0;-8.509,-.8838,0;-7.0102,-.0098,0;;-5,-.007,0;.0094,-1.7362,0;.0082,1.7411,0;-10.5151,-.0257,0;-9.7694,1.281,0;-9.7571,-1.3194,0;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;-6.9842,1.0278,0;-6.4281,1.3509,0;-6.4243,-1.3689,0;-6.9813,-1.0473,0;-5.5972,1.3518,0;-5.0398,1.0332,0;-5.0369,-1.0473,0;-5.5934,-1.3674,0;-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;
Duplicates	DB00490_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00490_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00490_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00490_p0.sdf