CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11934 (9653)

Formula C₃₀H₃₈N₄O₄

MW 518.65

InChIKey UWHCWRQFNKUYCG-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.67

logP 2.9596

PSA 91.84

MR 156.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.15746

PM7_Total_Energy_ev -6124.39501

PM7_Electronic_Energy_ev -66624.83293

PM7_Dipole_Debye 2.00078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 489.74

PM7_COSMO_Volue_cubic_ang 649.6

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.5489067380633648

OPENEYE_Name (3~{R},6~{R})-1-[(1~{R})-1-(2,6-dimethyl-3-pyridyl)-2-morpholino-2-oxo-ethyl]-3-indan-2-yl-6-[(1~{S})-1-methylpropyl]piperazine-2,5-dione

SMILES c1ccc2c(c1)CC(C2)C3C(=O)N(C(C(=O)N3)C(C)CC)C(c4ccc(nc4C)C)C(=O)N5CCOCC5

Canonical_SMILES CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c1ccc(nc1C)C)C(=O)N1CCOCC1)C1Cc2c(C1)cccc2)C

InChI 1/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/f/h32H

InChI_3D 1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1

AuxInfo 1/1/N:26,27,24,25,28,1,2,3,4,6,5,17,18,19,20,15,16,30,10,11,7,8,23,9,21,22,29,13,12,14,31,32,34,33,36,35,37,38/E:(6,7)(8,9)(12,13)(14,15)(16,17)(21,22)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s6;d9;;;;s7;s8;;;s17;s18;s12;s13;s15s16s21;s10;s11;;;s26;s9s14;s22s27s28;d10s11;s13s21;s12s22s29;s14s17s18;d12;d13;d14;s19s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s32;/rC:-4.6107,-3.2765,0;-4.6455,-4.2817,0;-3.7257,-2.7989,0;-3.7953,-4.8093,0;;-.8675,.4975,0;-2.8758,-3.3365,0;-2.9106,-4.343,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.4996,-1.8983,0;1.4969,-3.6376,0;2.883,.4856,0;-1.9078,-3.0589,0;-1.9641,-4.6873,0;4.3793,-.3841,0;4.3818,1.3509,0;5.3845,-.3855,0;5.387,1.3495,0;-.0042,-2.768,0;2.0008,-2.7679,0;-1.3443,-3.8934,0;-1.735,2.0001,0;2.3856,2.3732,0;4.8653,-5.188,0;3.9829,-3.1334,0;4.1014,-4.5427,0;2.3818,-.3797,0;3.3375,-3.8973,0;0,2.0104,0;.497,-3.6334,0;1.5046,-1.894,0;3.883,.4842,0;-.0016,-1.033,0;1.9945,-4.5051,0;2.3843,1.3524,0;5.8934,.4812,0;-5.0356,-3.0129,0;-5.0866,-4.5172,0;-3.7084,-2.2992,0;-3.8128,-5.309,0;0,-.5,0;-1.3001,.2469,0;-2.0952,-2.5953,0;-1.4664,-2.824,0;-1.54,-4.9521,0;-2.1832,-5.1367,0;3.9088,-.5535,0;4.4649,-.8767,0;4.4688,1.8433,0;3.9119,1.5217,0;5.296,-.8776,0;5.8534,-.5591,0;5.8564,1.5216,0;5.2999,1.8418,0;-.387,-2.4464,0;2.3855,-2.4485,0;-.9845,-4.2406,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.1879,-4.8061,0;4.5426,-5.57,0;5.2472,-5.5107,0;3.601,-2.8107,0;4.3648,-3.4561,0;4.3056,-2.7515,0;3.7787,-4.9246,0;4.4241,-4.1607,0;2.8144,-.6303,0;3.0148,-4.2792,0;.2463,-4.066,0;

Duplicates DB11934

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11934.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11934.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11934.sdf

Formula	C₃₀H₃₈N₄O₄
MW	518.65
InChIKey	UWHCWRQFNKUYCG-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.67
logP	2.9596
PSA	91.84
MR	156.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.15746
PM7_Total_Energy_ev	-6124.39501
PM7_Electronic_Energy_ev	-66624.83293
PM7_Dipole_Debye	2.00078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	489.74
PM7_COSMO_Volue_cubic_ang	649.6
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.5489067380633648
OPENEYE_Name	(3~{R},6~{R})-1-[(1~{R})-1-(2,6-dimethyl-3-pyridyl)-2-morpholino-2-oxo-ethyl]-3-indan-2-yl-6-[(1~{S})-1-methylpropyl]piperazine-2,5-dione
SMILES	c1ccc2c(c1)CC(C2)C3C(=O)N(C(C(=O)N3)C(C)CC)C(c4ccc(nc4C)C)C(=O)N5CCOCC5
Canonical_SMILES	CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c1ccc(nc1C)C)C(=O)N1CCOCC1)C1Cc2c(C1)cccc2)C
InChI	1/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/f/h32H
InChI_3D	1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1
AuxInfo	1/1/N:26,27,24,25,28,1,2,3,4,6,5,17,18,19,20,15,16,30,10,11,7,8,23,9,21,22,29,13,12,14,31,32,34,33,36,35,37,38/E:(6,7)(8,9)(12,13)(14,15)(16,17)(21,22)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s6;d9;;;;s7;s8;;;s17;s18;s12;s13;s15s16s21;s10;s11;;;s26;s9s14;s22s27s28;d10s11;s13s21;s12s22s29;s14s17s18;d12;d13;d14;s19s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s32;/rC:-4.6107,-3.2765,0;-4.6455,-4.2817,0;-3.7257,-2.7989,0;-3.7953,-4.8093,0;;-.8675,.4975,0;-2.8758,-3.3365,0;-2.9106,-4.343,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.4996,-1.8983,0;1.4969,-3.6376,0;2.883,.4856,0;-1.9078,-3.0589,0;-1.9641,-4.6873,0;4.3793,-.3841,0;4.3818,1.3509,0;5.3845,-.3855,0;5.387,1.3495,0;-.0042,-2.768,0;2.0008,-2.7679,0;-1.3443,-3.8934,0;-1.735,2.0001,0;2.3856,2.3732,0;4.8653,-5.188,0;3.9829,-3.1334,0;4.1014,-4.5427,0;2.3818,-.3797,0;3.3375,-3.8973,0;0,2.0104,0;.497,-3.6334,0;1.5046,-1.894,0;3.883,.4842,0;-.0016,-1.033,0;1.9945,-4.5051,0;2.3843,1.3524,0;5.8934,.4812,0;-5.0356,-3.0129,0;-5.0866,-4.5172,0;-3.7084,-2.2992,0;-3.8128,-5.309,0;0,-.5,0;-1.3001,.2469,0;-2.0952,-2.5953,0;-1.4664,-2.824,0;-1.54,-4.9521,0;-2.1832,-5.1367,0;3.9088,-.5535,0;4.4649,-.8767,0;4.4688,1.8433,0;3.9119,1.5217,0;5.296,-.8776,0;5.8534,-.5591,0;5.8564,1.5216,0;5.2999,1.8418,0;-.387,-2.4464,0;2.3855,-2.4485,0;-.9845,-4.2406,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.1879,-4.8061,0;4.5426,-5.57,0;5.2472,-5.5107,0;3.601,-2.8107,0;4.3648,-3.4561,0;4.3056,-2.7515,0;3.7787,-4.9246,0;4.4241,-4.1607,0;2.8144,-.6303,0;3.0148,-4.2792,0;.2463,-4.066,0;
Duplicates	DB11934
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11934.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11934.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11934.sdf