CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05796 (5567)

Formula C₃₁H₃₈N₂O₆

MW 534.65

InChIKey XMQODGUTLZXUGZ-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 4.7537

PSA 113.01

MR 151.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.27289

PM7_Total_Energy_ev -6466.56772

PM7_Electronic_Energy_ev -69244.82936

PM7_Dipole_Debye 4.64603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 506.05

PM7_COSMO_Volue_cubic_ang 674.24

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.6095035758531364

OPENEYE_Name 2-[(3~{S})-3-[[1-[(2~{R})-2-ethoxycarbonyl-4-phenyl-butyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-1-yl]acetic acid

SMILES c1ccc(cc1)CCC(C(=O)OCC)CC2(CCCC2)C(=O)NC3C(=O)N(c4ccccc4CC3)CC(=O)O

Canonical_SMILES CCOC(=O)[C@@H](CC1(CCCC1)C(=O)N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1

InChI 1/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/f/h32,34H

InChI_3D 1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1

AuxInfo 1/1/N:25,30,1,3,4,2,5,19,20,7,8,6,9,26,29,17,18,21,22,28,27,11,10,31,23,12,15,13,16,14,24,33,32,36,38,34,37,35,39/E:(4,5)(8,9)(10,11)(18,19)(34,35)/F:25,30,1,3,4,2,5,19,20,7,8,6,9,26,29,17,18,21,22,28,27,11,10,31,23,12,15,13,16,14,24,33,32,38,36,34,37,35,39/E:(4,5)(8,9)(10,11)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s10;s17;;s19;s19;s20;s13s18;s14s21s22;;s11;s15;s24;s26;s25;s16s28s29;s12s13s27;s14s23;d13;d14;d15;d16;s15;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s38;/rC:1.7879,7.3347,0;3.9596,.4979,0;.8212,7.5908,0;2.0551,6.371,0;3.9567,-.5076,0;3.0895,1.006,0;.1145,6.8759,0;1.3484,5.6562,0;3.0837,-1.0052,0;2.222,.5029,0;.3745,5.905,0;2.2192,-.5026,0;.436,-.9143,0;-2.2993,.7251,0;1.8722,-3.0854,0;-2.4457,4.4745,0;1.429,1.1418,0;.4384,.9159,0;-5.1733,1.224,0;-5.2352,2.2237,0;-4.2042,.9718,0;-4.3002,2.5907,0;;-3.6678,1.8158,0;-3.6148,6.8479,0;-.3285,5.1938,0;1.6481,-2.1108,0;-2.4376,3.0603,0;-1.0315,4.4826,0;-2.9036,6.1449,0;-1.7345,3.7715,0;1.4241,-1.1362,0;-1.3685,1.0907,0;-.1876,-1.696,0;-2.448,-.2638,0;1.1402,-3.7667,0;-3.4101,4.2101,0;2.8282,-3.3786,0;-2.1924,5.4419,0;2.1394,7.6903,0;4.3936,.7462,0;.6897,8.0732,0;2.539,6.2451,0;4.3887,-.7594,0;3.0903,1.506,0;-.3688,7.0039,0;1.482,5.1743,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-5.6729,1.2458,0;-5.2476,.7296,0;-5.3686,2.7056,0;-5.7284,2.1412,0;-4.3797,.5035,0;-3.7567,.7487,0;-3.8822,2.8651,0;-4.53,3.0348,0;-.3915,-.3111,0;-3.2633,7.2035,0;-3.9663,6.4923,0;-3.9704,7.1994,0;-.6841,5.5453,0;.0271,4.8423,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.082,2.7088,0;-2.7931,3.4118,0;-1.3871,4.8341,0;-.6759,4.1311,0;-3.2551,5.7893,0;-2.5521,6.5005,0;-1.3789,3.42,0;-1.2942,1.5851,0;2.9402,-3.8659,0;

Duplicates DB05796

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05796.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05796.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05796.sdf

Formula	C₃₁H₃₈N₂O₆
MW	534.65
InChIKey	XMQODGUTLZXUGZ-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	4.7537
PSA	113.01
MR	151.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.27289
PM7_Total_Energy_ev	-6466.56772
PM7_Electronic_Energy_ev	-69244.82936
PM7_Dipole_Debye	4.64603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	506.05
PM7_COSMO_Volue_cubic_ang	674.24
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.6095035758531364
OPENEYE_Name	2-[(3~{S})-3-[[1-[(2~{R})-2-ethoxycarbonyl-4-phenyl-butyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-1-yl]acetic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)CC2(CCCC2)C(=O)NC3C(=O)N(c4ccccc4CC3)CC(=O)O
Canonical_SMILES	CCOC(=O)[C@@H](CC1(CCCC1)C(=O)N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1
InChI	1/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/f/h32,34H
InChI_3D	1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1
AuxInfo	1/1/N:25,30,1,3,4,2,5,19,20,7,8,6,9,26,29,17,18,21,22,28,27,11,10,31,23,12,15,13,16,14,24,33,32,36,38,34,37,35,39/E:(4,5)(8,9)(10,11)(18,19)(34,35)/F:25,30,1,3,4,2,5,19,20,7,8,6,9,26,29,17,18,21,22,28,27,11,10,31,23,12,15,13,16,14,24,33,32,38,36,34,37,35,39/E:(4,5)(8,9)(10,11)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s10;s17;;s19;s19;s20;s13s18;s14s21s22;;s11;s15;s24;s26;s25;s16s28s29;s12s13s27;s14s23;d13;d14;d15;d16;s15;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s38;/rC:1.7879,7.3347,0;3.9596,.4979,0;.8212,7.5908,0;2.0551,6.371,0;3.9567,-.5076,0;3.0895,1.006,0;.1145,6.8759,0;1.3484,5.6562,0;3.0837,-1.0052,0;2.222,.5029,0;.3745,5.905,0;2.2192,-.5026,0;.436,-.9143,0;-2.2993,.7251,0;1.8722,-3.0854,0;-2.4457,4.4745,0;1.429,1.1418,0;.4384,.9159,0;-5.1733,1.224,0;-5.2352,2.2237,0;-4.2042,.9718,0;-4.3002,2.5907,0;;-3.6678,1.8158,0;-3.6148,6.8479,0;-.3285,5.1938,0;1.6481,-2.1108,0;-2.4376,3.0603,0;-1.0315,4.4826,0;-2.9036,6.1449,0;-1.7345,3.7715,0;1.4241,-1.1362,0;-1.3685,1.0907,0;-.1876,-1.696,0;-2.448,-.2638,0;1.1402,-3.7667,0;-3.4101,4.2101,0;2.8282,-3.3786,0;-2.1924,5.4419,0;2.1394,7.6903,0;4.3936,.7462,0;.6897,8.0732,0;2.539,6.2451,0;4.3887,-.7594,0;3.0903,1.506,0;-.3688,7.0039,0;1.482,5.1743,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-5.6729,1.2458,0;-5.2476,.7296,0;-5.3686,2.7056,0;-5.7284,2.1412,0;-4.3797,.5035,0;-3.7567,.7487,0;-3.8822,2.8651,0;-4.53,3.0348,0;-.3915,-.3111,0;-3.2633,7.2035,0;-3.9663,6.4923,0;-3.9704,7.1994,0;-.6841,5.5453,0;.0271,4.8423,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.082,2.7088,0;-2.7931,3.4118,0;-1.3871,4.8341,0;-.6759,4.1311,0;-3.2551,5.7893,0;-2.5521,6.5005,0;-1.3789,3.42,0;-1.2942,1.5851,0;2.9402,-3.8659,0;
Duplicates	DB05796
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05796.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05796.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05796.sdf