CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00519_p0 (551)

Formula C₂₄H₃₄N₂O₅

MW 430.54

InChIKey VXFJYXUZANRPDJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.1021

PSA 95.94

MR 121.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.82665

PM7_Total_Energy_ev -5256.92695

PM7_Electronic_Energy_ev -50050.51564

PM7_Dipole_Debye 4.27129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 438.69

PM7_COSMO_Volue_cubic_ang 548.67

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 2.0284878560331436

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2C(CC3C2CCCC3)C(=O)O)C

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

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)/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:18,19,22,1,2,3,10,11,4,5,12,13,20,21,14,23,6,16,24,17,15,8,7,9,26,25,28,30,27,29,31/E:(5,6)(9,10)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:4.3702,8.5282,0;3.3914,8.3231,0;5.0415,7.787,0;3.0808,7.3671,0;4.7309,6.831,0;3.749,6.6162,0;4.5863,-.6686,0;3.0028,2.268,0;2.513,2.812,0;;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;.1965,4.0903,0;4.9591,2.6838,0;3.44,5.6652,0;3.131,4.7141,0;.8657,3.3472,0;3.981,2.4759,0;2.822,3.763,0;2.6938,1.3169,0;3.773,3.454,0;5.5374,-.3596,0;2.3337,3.0111,0;3.1821,2.0688,0;4.3785,-1.6468,0;1.5348,2.6041,0;4.5247,9.0038,0;3.0574,8.6952,0;5.5304,7.8917,0;2.5914,7.2646,0;5.0666,6.4604,0;-.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;.5681,4.4249,0;-.138,4.4619,0;-.175,3.7558,0;4.8551,3.1729,0;5.0631,2.1947,0;5.4482,2.7878,0;2.9644,5.8197,0;3.9155,5.5107,0;2.6554,4.8686,0;3.6065,4.5596,0;1.2372,3.6818,0;.4941,3.0126,0;4.0849,1.9868,0;2.3464,3.9175,0;4.1446,3.7886,0;4.7501,-1.9813,0;

Duplicates DB00519_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p0.sdf

Formula	C₂₄H₃₄N₂O₅
MW	430.54
InChIKey	VXFJYXUZANRPDJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.1021
PSA	95.94
MR	121.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.82665
PM7_Total_Energy_ev	-5256.92695
PM7_Electronic_Energy_ev	-50050.51564
PM7_Dipole_Debye	4.27129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	438.69
PM7_COSMO_Volue_cubic_ang	548.67
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	2.0284878560331436
OPENEYE_Name	(2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2C(CC3C2CCCC3)C(=O)O)C
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h28H
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)/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:18,19,22,1,2,3,10,11,4,5,12,13,20,21,14,23,6,16,24,17,15,8,7,9,26,25,28,30,27,29,31/E:(5,6)(9,10)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:4.3702,8.5282,0;3.3914,8.3231,0;5.0415,7.787,0;3.0808,7.3671,0;4.7309,6.831,0;3.749,6.6162,0;4.5863,-.6686,0;3.0028,2.268,0;2.513,2.812,0;;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;.1965,4.0903,0;4.9591,2.6838,0;3.44,5.6652,0;3.131,4.7141,0;.8657,3.3472,0;3.981,2.4759,0;2.822,3.763,0;2.6938,1.3169,0;3.773,3.454,0;5.5374,-.3596,0;2.3337,3.0111,0;3.1821,2.0688,0;4.3785,-1.6468,0;1.5348,2.6041,0;4.5247,9.0038,0;3.0574,8.6952,0;5.5304,7.8917,0;2.5914,7.2646,0;5.0666,6.4604,0;-.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;.5681,4.4249,0;-.138,4.4619,0;-.175,3.7558,0;4.8551,3.1729,0;5.0631,2.1947,0;5.4482,2.7878,0;2.9644,5.8197,0;3.9155,5.5107,0;2.6554,4.8686,0;3.6065,4.5596,0;1.2372,3.6818,0;.4941,3.0126,0;4.0849,1.9868,0;2.3464,3.9175,0;4.1446,3.7886,0;4.7501,-1.9813,0;
Duplicates	DB00519_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00519_p0.sdf