CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00691_p7 (765)

Formula C₂₇H₃₄N₂O₇

MW 498.57

InChIKey UWWDHYUMIORJTA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

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 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.496

PSA 118.98

MR 138.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.0926

PM7_Total_Energy_ev -6212.71408

PM7_Electronic_Energy_ev -59361.25249

PM7_Dipole_Debye 22.07154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.638

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 500.41

PM7_COSMO_Volue_cubic_ang 608.46

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 7.638

PM7_Energy_Gap_ev 6.364

PM7_Global_Hardness_ev 3.182

PM7_Global_Softness_ev 0.3142677561282212

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -0.7955

PM7_Electrophilicity_ev 3.1200402262727844

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2Cc3cc(c(cc3CC2C(=O)[O-])OC)OC)C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][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/h28H

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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:4.3962,9.5071,0;5.261,9.0049,0;3.5261,9.0142,0;5.2557,7.9998,0;3.5207,8.009,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3855,7.4967,0;;0,1.0089,0;4.0691,-1.6554,0;4.3535,1.4968,0;3.3695,4.5021,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.8649,3.6494,0;5.3588,2.4914,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3802,6.4967,0;4.3748,5.4967,0;1.8649,3.6441,0;4.3588,2.4968,0;4.3695,4.4967,0;3.4848,1.0014,0;4.3642,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;2.8741,5.3707,0;5.0528,-1.835,0;-.8653,-.5013,0;-.8675,1.5063,0;2.8649,3.6387,0;4.3989,10.0071,0;5.695,9.2533,0;3.0948,9.2671,0;5.6881,7.7487,0;3.0856,7.7626,0;.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;.8622,3.1494,0;.8676,4.1494,0;.3649,3.6521,0;5.3615,2.9914,0;5.8588,2.4888,0;5.3561,1.9914,0;-.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;4.8801,6.494,0;3.8802,6.4994,0;4.8748,5.494,0;3.8748,5.4994,0;1.8676,4.144,0;1.8622,3.1441,0;3.8588,2.4994,0;4.8695,4.4941,0;3.8642,3.4994,0;4.8641,3.4941,0;

Duplicates DB00691_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p7.sdf

Formula	C₂₇H₃₄N₂O₇
MW	498.57
InChIKey	UWWDHYUMIORJTA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
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	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.496
PSA	118.98
MR	138.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.0926
PM7_Total_Energy_ev	-6212.71408
PM7_Electronic_Energy_ev	-59361.25249
PM7_Dipole_Debye	22.07154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.638
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	500.41
PM7_COSMO_Volue_cubic_ang	608.46
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	7.638
PM7_Energy_Gap_ev	6.364
PM7_Global_Hardness_ev	3.182
PM7_Global_Softness_ev	0.3142677561282212
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-0.7955
PM7_Electrophilicity_ev	3.1200402262727844
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2Cc3cc(c(cc3CC2C(=O)[O-])OC)OC)C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][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/h28H
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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:4.3962,9.5071,0;5.261,9.0049,0;3.5261,9.0142,0;5.2557,7.9998,0;3.5207,8.009,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3855,7.4967,0;;0,1.0089,0;4.0691,-1.6554,0;4.3535,1.4968,0;3.3695,4.5021,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.8649,3.6494,0;5.3588,2.4914,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3802,6.4967,0;4.3748,5.4967,0;1.8649,3.6441,0;4.3588,2.4968,0;4.3695,4.4967,0;3.4848,1.0014,0;4.3642,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;2.8741,5.3707,0;5.0528,-1.835,0;-.8653,-.5013,0;-.8675,1.5063,0;2.8649,3.6387,0;4.3989,10.0071,0;5.695,9.2533,0;3.0948,9.2671,0;5.6881,7.7487,0;3.0856,7.7626,0;.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;.8622,3.1494,0;.8676,4.1494,0;.3649,3.6521,0;5.3615,2.9914,0;5.8588,2.4888,0;5.3561,1.9914,0;-.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;4.8801,6.494,0;3.8802,6.4994,0;4.8748,5.494,0;3.8748,5.4994,0;1.8676,4.144,0;1.8622,3.1441,0;3.8588,2.4994,0;4.8695,4.4941,0;3.8642,3.4994,0;4.8641,3.4941,0;
Duplicates	DB00691_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00691_p7.sdf