CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14217_p0 (11873)

Formula C₂₃H₂₆N₂O₅

MW 410.47

InChIKey FLSLEGPOVLMJMN-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.35

logP 2.4174

PSA 106.94

MR 115.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.5032

PM7_Total_Energy_ev -5025.54326

PM7_Electronic_Energy_ev -43481.33547

PM7_Dipole_Debye 3.99448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 415.54

PM7_COSMO_Volue_cubic_ang 504.22

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 9.405

PM7_Global_Hardness_ev 4.7025

PM7_Global_Softness_ev 0.2126528442317916

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.175625

PM7_Electrophilicity_ev 2.4851026315789473

OPENEYE_Name (3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2Cc3ccccc3CC2C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1

InChI 1/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

AuxInfo 1/1/N:19,1,4,5,2,3,8,9,6,7,20,21,16,17,22,12,10,11,23,18,14,15,13,25,24,27,28,30,26,29/E:(3,4)(7,8)(27,28)(29,30)/F:19,1,4,5,2,3,8,9,6,7,20,21,16,17,22,12,10,11,23,18,14,15,13,25,24,27,30,28,29,26/E:(3,4)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;s12;s20;s14s19;s15s21;s14s17s18;s22s23;d13;d14;d15;s13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s29;s30;/rC:-.8249,6.5297,0;;0,1.0089,0;.0424,7.0276,0;-.8331,5.5297,0;.8707,-.4993,0;.8707,1.5185,0;.9102,6.5203,0;.0347,5.0224,0;1.7371,0,0;1.7414,1.0089,0;.9108,5.5152,0;4.0691,-1.6554,0;4.3535,1.4968,0;4.0054,4.8647,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3588,2.4914,0;1.7741,5.0106,0;2.6375,4.506,0;4.3588,2.4968,0;3.5008,4.0014,0;3.4848,1.0014,0;4.3641,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;5.0054,4.8594,0;5.0528,-1.835,0;3.51,5.7334,0;-1.2566,6.782,0;-.4326,-.2506,0;-.4338,1.2576,0;.0443,7.5276,0;-1.2678,5.2826,0;.8712,-.9993,0;.8707,2.0185,0;1.3438,6.7693,0;.0305,4.5224,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.3561,1.9914,0;5.3615,2.9914,0;5.8588,2.4888,0;2.0264,5.4423,0;1.5218,4.5789,0;2.8898,4.9376,0;2.3851,4.0743,0;3.8588,2.4994,0;3.2485,3.5697,0;4.7985,3.7444,0;5.3765,-1.4539,0;3.7623,6.1651,0;

Duplicates DB14217_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p0.sdf

Formula	C₂₃H₂₆N₂O₅
MW	410.47
InChIKey	FLSLEGPOVLMJMN-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.35
logP	2.4174
PSA	106.94
MR	115.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.5032
PM7_Total_Energy_ev	-5025.54326
PM7_Electronic_Energy_ev	-43481.33547
PM7_Dipole_Debye	3.99448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	415.54
PM7_COSMO_Volue_cubic_ang	504.22
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	9.405
PM7_Global_Hardness_ev	4.7025
PM7_Global_Softness_ev	0.2126528442317916
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.175625
PM7_Electrophilicity_ev	2.4851026315789473
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2Cc3ccccc3CC2C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1
AuxInfo	1/1/N:19,1,4,5,2,3,8,9,6,7,20,21,16,17,22,12,10,11,23,18,14,15,13,25,24,27,28,30,26,29/E:(3,4)(7,8)(27,28)(29,30)/F:19,1,4,5,2,3,8,9,6,7,20,21,16,17,22,12,10,11,23,18,14,15,13,25,24,27,30,28,29,26/E:(3,4)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;s12;s20;s14s19;s15s21;s14s17s18;s22s23;d13;d14;d15;s13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s29;s30;/rC:-.8249,6.5297,0;;0,1.0089,0;.0424,7.0276,0;-.8331,5.5297,0;.8707,-.4993,0;.8707,1.5185,0;.9102,6.5203,0;.0347,5.0224,0;1.7371,0,0;1.7414,1.0089,0;.9108,5.5152,0;4.0691,-1.6554,0;4.3535,1.4968,0;4.0054,4.8647,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3588,2.4914,0;1.7741,5.0106,0;2.6375,4.506,0;4.3588,2.4968,0;3.5008,4.0014,0;3.4848,1.0014,0;4.3641,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;5.0054,4.8594,0;5.0528,-1.835,0;3.51,5.7334,0;-1.2566,6.782,0;-.4326,-.2506,0;-.4338,1.2576,0;.0443,7.5276,0;-1.2678,5.2826,0;.8712,-.9993,0;.8707,2.0185,0;1.3438,6.7693,0;.0305,4.5224,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.3561,1.9914,0;5.3615,2.9914,0;5.8588,2.4888,0;2.0264,5.4423,0;1.5218,4.5789,0;2.8898,4.9376,0;2.3851,4.0743,0;3.8588,2.4994,0;3.2485,3.5697,0;4.7985,3.7444,0;5.3765,-1.4539,0;3.7623,6.1651,0;
Duplicates	DB14217_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p0.sdf