CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11513_s0_p7 (9248)

Formula C₂₂H₂₈N₃O₄

MW 398.48

InChIKey YUGZHQHSNYIFLG-WTXLPEKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.6364

PSA 81.1

MR 116.845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.37272

PM7_Total_Energy_ev -4814.45512

PM7_Electronic_Energy_ev -41333.86135

PM7_Dipole_Debye 5.53832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.211

PM7_LUMO_Energy_ev -3.191

PM7_COSMO_Area_square_ang 418.91

PM7_COSMO_Volue_cubic_ang 488.19

PM7_Electron_Affinity_ev 3.191

PM7_Ionization_Energy_ev 11.211

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -7.201

PM7_Electronigativity_ev 7.201

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 6.465636034912718

OPENEYE_Name [(2~{S})-2-(phenylcarbamoyloxy)-3-piperidin-1-ium-1-yl-propyl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)OCC(C[NH+]2CCCCC2)OC(=O)Nc3ccccc3

Canonical_SMILES O=C(Nc1ccccc1)OC[C@@H](OC(=O)Nc1ccccc1)C[NH+]1CCCCC1

InChI 1/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/p+1/fC22H28N3O4/h23-25H/q+1

InChI_3D 1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,2,15,3,4,5,6,16,17,7,8,9,10,18,19,20,21,11,12,22,13,14,24,25,23,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;;;s20s21;s18s19s20;s11s13;s12s14;d13;d14;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s23;/rC:-7.6528,5.7037,0;2.413,5.3625,0;-7.3153,6.6451,0;-7.0107,4.937,0;2.2403,6.3475,0;1.6501,4.716,0;-6.3257,6.8216,0;-6.0211,5.1135,0;1.295,6.6895,0;.7049,5.058,0;-5.6736,6.0567,0;.5225,6.0464,0;-4.0449,5.4675,0;-1.1826,5.7423,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;0,2.0104,0;-4.6892,6.2323,0;-.4178,6.3866,0;-4.385,4.5271,0;-2.123,6.0825,0;-3.0604,5.6431,0;-1.007,4.7578,0;-8.145,5.6159,0;2.8832,5.1925,0;-7.638,7.027,0;-7.1815,4.4671,0;2.6232,6.6691,0;1.7386,4.2239,0;-6.1571,7.2923,0;-5.7001,4.7302,0;1.2087,7.182,0;.3234,4.7347,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-4.5191,6.7025,0;-.5056,6.8788,0;.3221,2.3928,0;

Duplicates DB11513_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p7.sdf

Formula	C₂₂H₂₈N₃O₄
MW	398.48
InChIKey	YUGZHQHSNYIFLG-WTXLPEKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.6364
PSA	81.1
MR	116.845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.37272
PM7_Total_Energy_ev	-4814.45512
PM7_Electronic_Energy_ev	-41333.86135
PM7_Dipole_Debye	5.53832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.211
PM7_LUMO_Energy_ev	-3.191
PM7_COSMO_Area_square_ang	418.91
PM7_COSMO_Volue_cubic_ang	488.19
PM7_Electron_Affinity_ev	3.191
PM7_Ionization_Energy_ev	11.211
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-7.201
PM7_Electronigativity_ev	7.201
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	6.465636034912718
OPENEYE_Name	[(2~{S})-2-(phenylcarbamoyloxy)-3-piperidin-1-ium-1-yl-propyl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OCC(C[NH+]2CCCCC2)OC(=O)Nc3ccccc3
Canonical_SMILES	O=C(Nc1ccccc1)OC[C@@H](OC(=O)Nc1ccccc1)C[NH+]1CCCCC1
InChI	1/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/p+1/fC22H28N3O4/h23-25H/q+1
InChI_3D	1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,2,15,3,4,5,6,16,17,7,8,9,10,18,19,20,21,11,12,22,13,14,24,25,23,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;;;s20s21;s18s19s20;s11s13;s12s14;d13;d14;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s23;/rC:-7.6528,5.7037,0;2.413,5.3625,0;-7.3153,6.6451,0;-7.0107,4.937,0;2.2403,6.3475,0;1.6501,4.716,0;-6.3257,6.8216,0;-6.0211,5.1135,0;1.295,6.6895,0;.7049,5.058,0;-5.6736,6.0567,0;.5225,6.0464,0;-4.0449,5.4675,0;-1.1826,5.7423,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;0,2.0104,0;-4.6892,6.2323,0;-.4178,6.3866,0;-4.385,4.5271,0;-2.123,6.0825,0;-3.0604,5.6431,0;-1.007,4.7578,0;-8.145,5.6159,0;2.8832,5.1925,0;-7.638,7.027,0;-7.1815,4.4671,0;2.6232,6.6691,0;1.7386,4.2239,0;-6.1571,7.2923,0;-5.7001,4.7302,0;1.2087,7.182,0;.3234,4.7347,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-4.5191,6.7025,0;-.5056,6.8788,0;.3221,2.3928,0;
Duplicates	DB11513_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11513_s0_p7.sdf