CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00691_p0 (764)

Formula C₂₇H₃₄N₂O₇

MW 498.57

InChIKey UWWDHYUMIORJTA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.9131

PSA 114.4

MR 137.478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.95424

PM7_Total_Energy_ev -6214.80091

PM7_Electronic_Energy_ev -61115.60906

PM7_Dipole_Debye 6.50916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 475.02

PM7_COSMO_Volue_cubic_ang 615.08

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.2348813460642756

OPENEYE_Name (3~{S})-2-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2Cc3cc(c(cc3CC2C(=O)O)OC)OC)C

Canonical_SMILES CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O)OC)C)CCc1ccccc1

InChI 1/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,25,1,2,3,4,5,23,24,16,6,7,17,26,10,8,9,27,18,11,12,14,13,15,29,28,31,30,33,32,34,35,36/E:(7,8)(9,10)(31,32)/F:19,20,21,22,25,1,2,3,4,5,23,24,16,6,7,17,26,10,8,9,27,18,11,12,14,13,15,29,28,31,33,30,32,34,35,36/E:(7,8)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;;;;s8;s9;s13s16;;;;;s10;s23;s19;s14s20;s15s24;s14s17s18;s26s27;d13;d14;d15;s13;s11s21;s12s22;s15s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s33;/rC:7.3997,7.232,0;6.5295,6.7392,0;8.2645,6.7299,0;6.5242,5.734,0;8.2591,5.7247,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;7.3889,5.2217,0;;0,1.0089,0;4.0691,-1.6554,0;5.005,1.8683,0;8.3729,2.2164,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.8775,3.069,0;5.3637,.5003,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.3836,4.2217,0;7.3783,3.2217,0;9.8775,3.0744,0;5.8683,1.3637,0;7.3729,2.2217,0;3.4848,1.0014,0;6.373,2.227,0;5.0528,-1.835,0;5.0103,2.8683,0;8.8683,1.3477,0;3.4216,-2.4175,0;-.8653,-.5013,0;-.8675,1.5063,0;8.8775,3.0797,0;7.4023,7.732,0;6.0982,6.9921,0;8.6985,6.9782,0;6.0891,5.4876,0;8.6916,5.4737,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;10.8802,3.569,0;10.8748,2.569,0;11.3775,3.0664,0;4.9321,.7526,0;5.7954,.248,0;5.1114,.0687,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;6.8836,4.2243,0;7.8836,4.219,0;6.8783,3.2244,0;7.8783,3.219,0;9.8749,2.5744,0;9.8802,3.5744,0;6.3,1.1114,0;7.3703,1.7217,0;6.1253,2.6614,0;3.5898,-2.8884,0;

Duplicates DB00691_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p0.sdf

Formula	C₂₇H₃₄N₂O₇
MW	498.57
InChIKey	UWWDHYUMIORJTA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.9131
PSA	114.4
MR	137.478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.95424
PM7_Total_Energy_ev	-6214.80091
PM7_Electronic_Energy_ev	-61115.60906
PM7_Dipole_Debye	6.50916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	475.02
PM7_COSMO_Volue_cubic_ang	615.08
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.2348813460642756
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2Cc3cc(c(cc3CC2C(=O)O)OC)OC)C
Canonical_SMILES	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O)OC)C)CCc1ccccc1
InChI	1/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,25,1,2,3,4,5,23,24,16,6,7,17,26,10,8,9,27,18,11,12,14,13,15,29,28,31,30,33,32,34,35,36/E:(7,8)(9,10)(31,32)/F:19,20,21,22,25,1,2,3,4,5,23,24,16,6,7,17,26,10,8,9,27,18,11,12,14,13,15,29,28,31,33,30,32,34,35,36/E:(7,8)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;;;;s8;s9;s13s16;;;;;s10;s23;s19;s14s20;s15s24;s14s17s18;s26s27;d13;d14;d15;s13;s11s21;s12s22;s15s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s33;/rC:7.3997,7.232,0;6.5295,6.7392,0;8.2645,6.7299,0;6.5242,5.734,0;8.2591,5.7247,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;7.3889,5.2217,0;;0,1.0089,0;4.0691,-1.6554,0;5.005,1.8683,0;8.3729,2.2164,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.8775,3.069,0;5.3637,.5003,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.3836,4.2217,0;7.3783,3.2217,0;9.8775,3.0744,0;5.8683,1.3637,0;7.3729,2.2217,0;3.4848,1.0014,0;6.373,2.227,0;5.0528,-1.835,0;5.0103,2.8683,0;8.8683,1.3477,0;3.4216,-2.4175,0;-.8653,-.5013,0;-.8675,1.5063,0;8.8775,3.0797,0;7.4023,7.732,0;6.0982,6.9921,0;8.6985,6.9782,0;6.0891,5.4876,0;8.6916,5.4737,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;10.8802,3.569,0;10.8748,2.569,0;11.3775,3.0664,0;4.9321,.7526,0;5.7954,.248,0;5.1114,.0687,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;6.8836,4.2243,0;7.8836,4.219,0;6.8783,3.2244,0;7.8783,3.219,0;9.8749,2.5744,0;9.8802,3.5744,0;6.3,1.1114,0;7.3703,1.7217,0;6.1253,2.6614,0;3.5898,-2.8884,0;
Duplicates	DB00691_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p0.sdf