CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2569_p0 (676)

Formula C₂₁H₃₂N₆O₃

MW 416.52

InChIKey IDBPHNDTYPBSNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.3218

PSA 85.49

MR 119.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.97382

PM7_Total_Energy_ev -5012.66084

PM7_Electronic_Energy_ev -45127.91828

PM7_Dipole_Debye 1.39307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 441.12

PM7_COSMO_Volue_cubic_ang 518.58

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.3889237078393

OPENEYE_Name ~{N}-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)N(C(=O)CC)C2(CCN(CC2)CCn3c(=O)n(nn3)CC)COC

Canonical_SMILES COCC1(CCN(CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC

InChI 1/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

InChI_3D 1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,19,1,2,3,4,5,9,10,11,12,21,20,18,6,8,7,13,22,23,26,24,25,27,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s9s10;;;;s8s14;s13;s15;;s20;;d22;s7s19s22;s7s20s23;s11s12s21;s6s8s13;d7;d8;s16s18;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-4.8275,-.6923,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-2.8473,-1.0394,0;-.8082,5.6001,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.6833,8.1671,0;2.4077,-2.875,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-1.0933,7.3598,0;0,4.0104,0;0,3.0104,0;.4983,6.554,0;.8116,5.6025,0;-.5032,6.5524,0;0,5.0104,0;0,2.0104,0;-1.1236,-1.3417,0;-1.7589,5.29,0;.2043,-2.4537,0;1.7656,-2.1083,0;-5.32,-.6059,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-2.8777,.287,0;-3.3271,-2.2764,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-1.2797,8.4621,0;-2.087,7.8721,0;-1.9784,8.5708,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.4969,7.0647,0;-.6896,7.6548,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI2569_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p0.sdf

Formula	C₂₁H₃₂N₆O₃
MW	416.52
InChIKey	IDBPHNDTYPBSNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.3218
PSA	85.49
MR	119.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.97382
PM7_Total_Energy_ev	-5012.66084
PM7_Electronic_Energy_ev	-45127.91828
PM7_Dipole_Debye	1.39307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	441.12
PM7_COSMO_Volue_cubic_ang	518.58
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.3889237078393
OPENEYE_Name	~{N}-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2(CCN(CC2)CCn3c(=O)n(nn3)CC)COC
Canonical_SMILES	COCC1(CCN(CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC
InChI	1/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
InChI_3D	1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,19,1,2,3,4,5,9,10,11,12,21,20,18,6,8,7,13,22,23,26,24,25,27,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s9s10;;;;s8s14;s13;s15;;s20;;d22;s7s19s22;s7s20s23;s11s12s21;s6s8s13;d7;d8;s16s18;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-4.8275,-.6923,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-2.8473,-1.0394,0;-.8082,5.6001,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.6833,8.1671,0;2.4077,-2.875,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-1.0933,7.3598,0;0,4.0104,0;0,3.0104,0;.4983,6.554,0;.8116,5.6025,0;-.5032,6.5524,0;0,5.0104,0;0,2.0104,0;-1.1236,-1.3417,0;-1.7589,5.29,0;.2043,-2.4537,0;1.7656,-2.1083,0;-5.32,-.6059,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-2.8777,.287,0;-3.3271,-2.2764,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-1.2797,8.4621,0;-2.087,7.8721,0;-1.9784,8.5708,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.4969,7.0647,0;-.6896,7.6548,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI2569_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p0.sdf