CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06508 (5890)

Formula C₃₁H₄₀N₄O₈

MW 596.68

InChIKey RZMCXMNNXGCFQG-WXRBAIGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.75

logP 3.8329

PSA 177.36

MR 161.76

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.86035

PM7_Total_Energy_ev -7456.77583

PM7_Electronic_Energy_ev -83187.45967

PM7_Dipole_Debye 10.24209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 525.33

PM7_COSMO_Volue_cubic_ang 740.63

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.4427807656176608

OPENEYE_Name (2~{S})-3-[4-(4-carbamoylpiperidine-1-carbonyl)oxyphenyl]-2-[[(2~{S})-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid

SMILES c1ccc(c(c1)C)OCC(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(cc2)OC(=O)N3CCC(CC3)C(=O)N)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC(=O)N1CC[C@H](CC1)C(=O)N)NC(=O)COc1ccccc1C)C

InChI 1/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)/f/h33-34,39H,32H2

InChI_3D 1S/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)/t24-,25-/m0/s1

AuxInfo 1/1/N:24,25,23,1,2,3,6,4,5,7,8,18,19,20,21,28,26,27,31,10,9,22,11,29,30,12,14,13,15,16,17,33,34,35,32,37,36,38,39,41,40,43,42/E:(1,2)(8,9)(10,11)(12,13)(14,15)(39,40)/F:24,25,23,1,2,3,6,4,5,7,8,18,19,20,21,28,26,27,31,10,9,22,11,29,30,12,14,13,15,16,17,33,34,35,32,37,36,38,41,39,40,43,42/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;;;s18;s19;s13s18s19;s10;;;s9;s14;;s15s28;s16s26;s24s25s28;s17s20s21;s13;s14s29;s15s30;d13;d14;d15;d16;d17;s16;s11s17;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s33;s34;s35;s41;/rC:7.0142,14.2595,0;7.5167,13.3949,0;6.0141,14.2624,0;.0015,6.0233,0;-1.7335,6.0233,0;7.0141,12.5243,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;5.5115,13.3918,0;-.866,4.5104,0;6.009,12.5184,0;1.1236,-1.3417,0;3.134,11.0029,0;.634,10.1368,0;-1.866,9.2708,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.5116,13.3948,0;2.634,8.1368,0;1.634,7.1368,0;-.866,8.2708,0;4.134,11.0029,0;1.634,9.1368,0;1.634,10.1368,0;-.866,9.2708,0;1.634,8.1368,0;0,2.0104,0;.7807,-2.281,0;2.634,10.1368,0;.134,9.2708,0;2.1086,-1.169,0;2.634,11.8689,0;.134,11.0029,0;-2.366,10.1368,0;.866,3.5104,0;-2.366,8.4048,0;-.866,3.5104,0;5.134,11.0029,0;7.2642,14.6925,0;8.0167,13.3956,0;5.7648,14.6957,0;.4341,6.2739,0;-2.1662,6.2739,0;7.2654,12.0921,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.5101,12.8948,0;4.513,13.8948,0;4.0116,13.3963,0;2.634,8.6368,0;2.634,7.6368,0;3.134,8.1368,0;2.134,7.1368,0;1.134,7.1368,0;1.634,6.6368,0;-1.366,8.2708,0;-.366,8.2708,0;4.134,10.5029,0;4.134,11.5029,0;2.134,9.1368,0;1.134,9.1368,0;1.634,10.6368,0;-.866,9.7708,0;1.134,8.1368,0;.2882,-2.3674,0;1.1017,-2.6644,0;2.884,9.7038,0;.384,8.8378,0;-2.866,8.4048,0;

Duplicates DB06508

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06508.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06508.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06508.sdf

Formula	C₃₁H₄₀N₄O₈
MW	596.68
InChIKey	RZMCXMNNXGCFQG-WXRBAIGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.75
logP	3.8329
PSA	177.36
MR	161.76
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.86035
PM7_Total_Energy_ev	-7456.77583
PM7_Electronic_Energy_ev	-83187.45967
PM7_Dipole_Debye	10.24209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	525.33
PM7_COSMO_Volue_cubic_ang	740.63
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.4427807656176608
OPENEYE_Name	(2~{S})-3-[4-(4-carbamoylpiperidine-1-carbonyl)oxyphenyl]-2-[[(2~{S})-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
SMILES	c1ccc(c(c1)C)OCC(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(cc2)OC(=O)N3CCC(CC3)C(=O)N)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC(=O)N1CC[C@H](CC1)C(=O)N)NC(=O)COc1ccccc1C)C
InChI	1/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)/f/h33-34,39H,32H2
InChI_3D	1S/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)/t24-,25-/m0/s1
AuxInfo	1/1/N:24,25,23,1,2,3,6,4,5,7,8,18,19,20,21,28,26,27,31,10,9,22,11,29,30,12,14,13,15,16,17,33,34,35,32,37,36,38,39,41,40,43,42/E:(1,2)(8,9)(10,11)(12,13)(14,15)(39,40)/F:24,25,23,1,2,3,6,4,5,7,8,18,19,20,21,28,26,27,31,10,9,22,11,29,30,12,14,13,15,16,17,33,34,35,32,37,36,38,41,39,40,43,42/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;;;s18;s19;s13s18s19;s10;;;s9;s14;;s15s28;s16s26;s24s25s28;s17s20s21;s13;s14s29;s15s30;d13;d14;d15;d16;d17;s16;s11s17;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s33;s34;s35;s41;/rC:7.0142,14.2595,0;7.5167,13.3949,0;6.0141,14.2624,0;.0015,6.0233,0;-1.7335,6.0233,0;7.0141,12.5243,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;5.5115,13.3918,0;-.866,4.5104,0;6.009,12.5184,0;1.1236,-1.3417,0;3.134,11.0029,0;.634,10.1368,0;-1.866,9.2708,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.5116,13.3948,0;2.634,8.1368,0;1.634,7.1368,0;-.866,8.2708,0;4.134,11.0029,0;1.634,9.1368,0;1.634,10.1368,0;-.866,9.2708,0;1.634,8.1368,0;0,2.0104,0;.7807,-2.281,0;2.634,10.1368,0;.134,9.2708,0;2.1086,-1.169,0;2.634,11.8689,0;.134,11.0029,0;-2.366,10.1368,0;.866,3.5104,0;-2.366,8.4048,0;-.866,3.5104,0;5.134,11.0029,0;7.2642,14.6925,0;8.0167,13.3956,0;5.7648,14.6957,0;.4341,6.2739,0;-2.1662,6.2739,0;7.2654,12.0921,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.5101,12.8948,0;4.513,13.8948,0;4.0116,13.3963,0;2.634,8.6368,0;2.634,7.6368,0;3.134,8.1368,0;2.134,7.1368,0;1.134,7.1368,0;1.634,6.6368,0;-1.366,8.2708,0;-.366,8.2708,0;4.134,10.5029,0;4.134,11.5029,0;2.134,9.1368,0;1.134,9.1368,0;1.634,10.6368,0;-.866,9.7708,0;1.134,8.1368,0;.2882,-2.3674,0;1.1017,-2.6644,0;2.884,9.7038,0;.384,8.8378,0;-2.866,8.4048,0;
Duplicates	DB06508
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06508.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06508.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06508.sdf