CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00899_p7 (1039)

Formula C₂₀H₂₉N₂O₅

MW 377.46

InChIKey ZTVQQQVZCWLTDF-NXRHGBGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.1524

PSA 77.35

MR 106.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86234

PM7_Total_Energy_ev -4691.02283

PM7_Electronic_Energy_ev -40226.7671

PM7_Dipole_Debye 7.6485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.213

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 394.25

PM7_COSMO_Volue_cubic_ang 469.57

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 12.213

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -7.9355

PM7_Electronigativity_ev 7.9355

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 7.360860344827586

OPENEYE_Name methyl 1-(3-methoxy-3-oxo-propyl)-4-(~{N}-propanoylanilino)piperidin-1-ium-4-carboxylate

SMILES c1ccc(cc1)N(C(=O)CC)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)[C@@]1(CC[N@@H+](CC1)CCC(=O)OC)N(c1ccccc1)C(=O)CC

InChI 1/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1/fC20H29N2O5/h21H/q+1

InChI_3D 1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1

AuxInfo 1/1/N:15,17,16,18,1,2,3,4,5,19,10,11,20,12,13,6,8,9,7,14,21,22,24,25,23,27,26/E:(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s7s10s11;;;;s8s15;s9;s19;s12s13s20;s6s8s14;d7;d8;d9;s7s16;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.166,-4.874,0;.8103,-4.1092,0;-.8195,-4.7042,0;.4655,-3.165,0;-1.1642,-3.76,0;-.5235,-2.9855,0;.642,-.7667,0;-2.1086,-1.169,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3926,-2.7023,0;2.2691,-1.3606,0;-2.7202,6.5835,0;-2.7506,-1.9356,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;-3.4006,4.7027,0;1.627,-.594,0;-2.0759,5.8187,0;.3374,-5.3437,0;1.3026,-4.1963,0;-1.14,-5.088,0;.7877,-2.7826,0;-1.657,-3.6751,0;-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;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;-2.3378,6.9056,0;-3.1026,6.2613,0;-3.0424,6.9659,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB00899_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00899_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00899_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00899_p7.sdf

Formula	C₂₀H₂₉N₂O₅
MW	377.46
InChIKey	ZTVQQQVZCWLTDF-NXRHGBGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.1524
PSA	77.35
MR	106.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86234
PM7_Total_Energy_ev	-4691.02283
PM7_Electronic_Energy_ev	-40226.7671
PM7_Dipole_Debye	7.6485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.213
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	394.25
PM7_COSMO_Volue_cubic_ang	469.57
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	12.213
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-7.9355
PM7_Electronigativity_ev	7.9355
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	7.360860344827586
OPENEYE_Name	methyl 1-(3-methoxy-3-oxo-propyl)-4-(~{N}-propanoylanilino)piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)N(C(=O)CC)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)[C@@]1(CC[N@@H+](CC1)CCC(=O)OC)N(c1ccccc1)C(=O)CC
InChI	1/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1/fC20H29N2O5/h21H/q+1
InChI_3D	1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1
AuxInfo	1/1/N:15,17,16,18,1,2,3,4,5,19,10,11,20,12,13,6,8,9,7,14,21,22,24,25,23,27,26/E:(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s7s10s11;;;;s8s15;s9;s19;s12s13s20;s6s8s14;d7;d8;d9;s7s16;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.166,-4.874,0;.8103,-4.1092,0;-.8195,-4.7042,0;.4655,-3.165,0;-1.1642,-3.76,0;-.5235,-2.9855,0;.642,-.7667,0;-2.1086,-1.169,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3926,-2.7023,0;2.2691,-1.3606,0;-2.7202,6.5835,0;-2.7506,-1.9356,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;-3.4006,4.7027,0;1.627,-.594,0;-2.0759,5.8187,0;.3374,-5.3437,0;1.3026,-4.1963,0;-1.14,-5.088,0;.7877,-2.7826,0;-1.657,-3.6751,0;-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;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;-2.3378,6.9056,0;-3.1026,6.2613,0;-3.0424,6.9659,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB00899_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00899_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00899_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00899_p7.sdf