CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00881_p0 (1014)

Formula C₂₅H₃₀N₂O₅

MW 438.52

InChIKey JSDRRTOADPPCHY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.8959

PSA 95.94

MR 124.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.83502

PM7_Total_Energy_ev -5325.20462

PM7_Electronic_Energy_ev -49347.27493

PM7_Dipole_Debye 4.35486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 432.66

PM7_COSMO_Volue_cubic_ang 547.22

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 2.3812902533276086

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

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

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

InChI 1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1

AuxInfo 1/1/N:19,20,23,1,4,5,2,3,8,9,6,7,21,22,16,17,24,12,10,11,25,18,14,13,15,27,26,29,28,31,30,32/E:(5,6)(9,10)(29,30)/F:19,20,23,1,4,5,2,3,8,9,6,7,21,22,16,17,24,12,10,11,25,18,14,13,15,27,26,29,31,28,30,32/E:(5,6)(9,10)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;;s12;s21;s19;s14s20;s15s22;s14s17s18;s24s25;d13;d14;d15;s13;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s31;/rC:6.0291,8.3271,0;;0,1.0089,0;6.527,7.4598,0;5.0291,8.3353,0;.8707,-.4993,0;.8707,1.5185,0;6.0198,6.592,0;4.5219,7.4675,0;1.7371,0,0;1.7414,1.0089,0;5.0146,6.5914,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6375,4.506,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.4008,3.6519,0;5.3588,2.4914,0;4.51,5.728,0;4.0054,4.8647,0;.9054,4.5152,0;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;2.6428,5.506,0;5.0528,-1.835,0;1.7688,4.0106,0;6.2814,8.7587,0;-.4326,-.2506,0;-.4338,1.2576,0;7.027,7.4579,0;4.7821,8.77,0;.8712,-.9993,0;.8707,2.0185,0;6.2687,6.1584,0;4.0219,7.4716,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;.8325,3.3996,0;-.0309,3.9042,0;.1485,3.2202,0;5.3561,1.9914,0;5.3615,2.9914,0;5.8588,2.4888,0;4.9417,5.4757,0;4.0784,5.9804,0;4.4371,4.6124,0;3.5737,5.117,0;.4738,4.7675,0;1.1577,4.9469,0;3.8588,2.4994,0;3.2485,3.5697,0;4.7985,3.7444,0;5.3765,-1.4539,0;

Duplicates DB00881_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p0.sdf

Formula	C₂₅H₃₀N₂O₅
MW	438.52
InChIKey	JSDRRTOADPPCHY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.8959
PSA	95.94
MR	124.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.83502
PM7_Total_Energy_ev	-5325.20462
PM7_Electronic_Energy_ev	-49347.27493
PM7_Dipole_Debye	4.35486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	432.66
PM7_COSMO_Volue_cubic_ang	547.22
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	2.3812902533276086
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2Cc3ccccc3CC2C(=O)O)C
Canonical_SMILES	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
AuxInfo	1/1/N:19,20,23,1,4,5,2,3,8,9,6,7,21,22,16,17,24,12,10,11,25,18,14,13,15,27,26,29,28,31,30,32/E:(5,6)(9,10)(29,30)/F:19,20,23,1,4,5,2,3,8,9,6,7,21,22,16,17,24,12,10,11,25,18,14,13,15,27,26,29,31,28,30,32/E:(5,6)(9,10)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;;s12;s21;s19;s14s20;s15s22;s14s17s18;s24s25;d13;d14;d15;s13;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s31;/rC:6.0291,8.3271,0;;0,1.0089,0;6.527,7.4598,0;5.0291,8.3353,0;.8707,-.4993,0;.8707,1.5185,0;6.0198,6.592,0;4.5219,7.4675,0;1.7371,0,0;1.7414,1.0089,0;5.0146,6.5914,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6375,4.506,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.4008,3.6519,0;5.3588,2.4914,0;4.51,5.728,0;4.0054,4.8647,0;.9054,4.5152,0;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;2.6428,5.506,0;5.0528,-1.835,0;1.7688,4.0106,0;6.2814,8.7587,0;-.4326,-.2506,0;-.4338,1.2576,0;7.027,7.4579,0;4.7821,8.77,0;.8712,-.9993,0;.8707,2.0185,0;6.2687,6.1584,0;4.0219,7.4716,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;.8325,3.3996,0;-.0309,3.9042,0;.1485,3.2202,0;5.3561,1.9914,0;5.3615,2.9914,0;5.8588,2.4888,0;4.9417,5.4757,0;4.0784,5.9804,0;4.4371,4.6124,0;3.5737,5.117,0;.4738,4.7675,0;1.1577,4.9469,0;3.8588,2.4994,0;3.2485,3.5697,0;4.7985,3.7444,0;5.3765,-1.4539,0;
Duplicates	DB00881_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p0.sdf