CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00519_p7 (552)

Formula C₂₄H₃₄N₂O₅

MW 430.54

InChIKey VXFJYXUZANRPDJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.685

PSA 100.52

MR 123.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.7868

PM7_Total_Energy_ev -5255.89146

PM7_Electronic_Energy_ev -49836.04957

PM7_Dipole_Debye 10.32679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 442.42

PM7_COSMO_Volue_cubic_ang 545.02

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.287729969183359

OPENEYE_Name (2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2C(CC3C2CCCC3)C(=O)[O-])C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1

InChI 1/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/f/h25H

InChI_3D 1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/p+1/t16-,18+,19-,20-,21-/m0/s1

AuxInfo 1/1/N:18,19,22,1,2,3,10,11,4,5,12,13,20,21,14,23,6,16,24,17,15,8,7,9,26,25,28,27,30,29,31/E:(5,6)(9,10)(28,29)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;;s7s14;s12s14;s13s16;;;s6;s20;s18;s8s19;s9s21;s8s15s17;s23s24;d7;d8;d9;s7;s9s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;/rC:.4673,8.0728,0;1.4449,8.2836,0;.1555,7.1226,0;2.1175,7.5366,0;.8281,6.3756,0;1.8125,6.5788,0;4.5863,-.6686,0;3.0028,2.268,0;4.5631,5.0185,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;5.8414,7.3349,0;1.6645,3.7542,0;2.4817,5.8356,0;3.1508,5.0925,0;5.0983,6.6658,0;2.3337,3.0111,0;3.8199,4.3494,0;2.6938,1.3169,0;3.0768,3.6802,0;4.3785,-1.6468,0;3.981,2.4759,0;5.5141,4.7095,0;5.5374,-.3596,0;4.3552,5.9967,0;.1327,8.4444,0;1.5987,8.7593,0;-.3337,7.0193,0;2.6062,7.642,0;.6722,5.9005,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;1.3035,.2497,0;1.7898,1.5029,0;5.5069,7.7065,0;6.176,6.9634,0;6.213,7.6695,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;2.8532,6.1702,0;2.1101,5.5011,0;3.5224,5.4271,0;2.7792,4.7579,0;5.4329,6.2942,0;4.7637,7.0374,0;1.9621,2.6765,0;4.1545,3.9778,0;2.7422,4.0518,0;3.4114,3.3087,0;

Duplicates DB00519_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p7.sdf

Formula	C₂₄H₃₄N₂O₅
MW	430.54
InChIKey	VXFJYXUZANRPDJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.685
PSA	100.52
MR	123.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.7868
PM7_Total_Energy_ev	-5255.89146
PM7_Electronic_Energy_ev	-49836.04957
PM7_Dipole_Debye	10.32679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	442.42
PM7_COSMO_Volue_cubic_ang	545.02
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.287729969183359
OPENEYE_Name	(2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2C(CC3C2CCCC3)C(=O)[O-])C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/f/h25H
InChI_3D	1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/p+1/t16-,18+,19-,20-,21-/m0/s1
AuxInfo	1/1/N:18,19,22,1,2,3,10,11,4,5,12,13,20,21,14,23,6,16,24,17,15,8,7,9,26,25,28,27,30,29,31/E:(5,6)(9,10)(28,29)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;;s7s14;s12s14;s13s16;;;s6;s20;s18;s8s19;s9s21;s8s15s17;s23s24;d7;d8;d9;s7;s9s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;/rC:.4673,8.0728,0;1.4449,8.2836,0;.1555,7.1226,0;2.1175,7.5366,0;.8281,6.3756,0;1.8125,6.5788,0;4.5863,-.6686,0;3.0028,2.268,0;4.5631,5.0185,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;5.8414,7.3349,0;1.6645,3.7542,0;2.4817,5.8356,0;3.1508,5.0925,0;5.0983,6.6658,0;2.3337,3.0111,0;3.8199,4.3494,0;2.6938,1.3169,0;3.0768,3.6802,0;4.3785,-1.6468,0;3.981,2.4759,0;5.5141,4.7095,0;5.5374,-.3596,0;4.3552,5.9967,0;.1327,8.4444,0;1.5987,8.7593,0;-.3337,7.0193,0;2.6062,7.642,0;.6722,5.9005,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;1.3035,.2497,0;1.7898,1.5029,0;5.5069,7.7065,0;6.176,6.9634,0;6.213,7.6695,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;2.8532,6.1702,0;2.1101,5.5011,0;3.5224,5.4271,0;2.7792,4.7579,0;5.4329,6.2942,0;4.7637,7.0374,0;1.9621,2.6765,0;4.1545,3.9778,0;2.7422,4.0518,0;3.4114,3.3087,0;
Duplicates	DB00519_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p7.sdf