CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2569_p7 (677)

Formula C₂₁H₃₃N₆O₃

MW 417.53

InChIKey IDBPHNDTYPBSNI-NSIURHKPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.536

PSA 86.69

MR 120.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.21893

PM7_Total_Energy_ev -5019.97963

PM7_Electronic_Energy_ev -45739.18286

PM7_Dipole_Debye 3.49394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.944

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 440.86

PM7_COSMO_Volue_cubic_ang 522.47

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 11.944

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -7.9005

PM7_Electronigativity_ev 7.9005

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 7.718301007790281

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

SMILES c1ccc(cc1)N(C(=O)CC)C2(CC[NH+](CC2)CCn3c(=O)n(nn3)CC)COC

Canonical_SMILES COC[C@@]1(CC[N@@H+](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/p+1/fC21H33N6O3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.1779,5.85,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-3.1626,8.3771,0;2.4077,-2.875,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-3.0937,7.3794,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7917,5.7377,0;-3.4183,4.8083,0;-3.0248,6.3818,0;-2.4161,4.8783,0;0,2.0104,0;-1.1236,-1.3417,0;-1.2511,6.2254,0;.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;-3.6614,8.3426,0;-2.6637,8.4115,0;-3.197,8.8759,0;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;-2.5949,7.4139,0;-3.5925,7.345,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates ChEBI2569_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p7.sdf

Formula	C₂₁H₃₃N₆O₃
MW	417.53
InChIKey	IDBPHNDTYPBSNI-NSIURHKPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.536
PSA	86.69
MR	120.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.21893
PM7_Total_Energy_ev	-5019.97963
PM7_Electronic_Energy_ev	-45739.18286
PM7_Dipole_Debye	3.49394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.944
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	440.86
PM7_COSMO_Volue_cubic_ang	522.47
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	11.944
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-7.9005
PM7_Electronigativity_ev	7.9005
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	7.718301007790281
OPENEYE_Name	~{N}-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2(CC[NH+](CC2)CCn3c(=O)n(nn3)CC)COC
Canonical_SMILES	COC[C@@]1(CC[N@@H+](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/p+1/fC21H33N6O3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.1779,5.85,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-3.1626,8.3771,0;2.4077,-2.875,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-3.0937,7.3794,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7917,5.7377,0;-3.4183,4.8083,0;-3.0248,6.3818,0;-2.4161,4.8783,0;0,2.0104,0;-1.1236,-1.3417,0;-1.2511,6.2254,0;.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;-3.6614,8.3426,0;-2.6637,8.4115,0;-3.197,8.8759,0;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;-2.5949,7.4139,0;-3.5925,7.345,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	ChEBI2569_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2569_p7.sdf