CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04708_p0_t0 (5034)

Formula C₃₇H₄₁N₃O₆

MW 623.75

InChIKey SYNSHNDQFWMLJW-ZZGNTKKGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 5.468

PSA 139.98

MR 176.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.28692

PM7_Total_Energy_ev -7428.53939

PM7_Electronic_Energy_ev -84276.52241

PM7_Dipole_Debye 5.51029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 570.27

PM7_COSMO_Volue_cubic_ang 779.72

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.201

PM7_Electronigativity_ev 4.201

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 2.0360407245039225

OPENEYE_Name [(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{S})-3-[(2~{S})-4-[(1~{R},3~{R})-3-(2-amino-2-oxo-ethyl)indan-1-yl]-2-benzyl-3-oxo-1~{H}-pyrrol-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC2(C(=O)C(=CN2)C3c4ccccc4C(C3)CC(=O)N)CC(C(Cc5ccccc5)NC(=O)OC6CCOC6)O

Canonical_SMILES O=C(N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@@H]1C[C@@H](c2c1cccc2)CC(=O)N)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1

InChI 1/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/f/h40H,38H2

InChI_3D 1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1

AuxInfo 1/1/N:2,1,7,8,5,6,4,3,13,14,11,12,10,9,24,26,33,25,34,32,35,19,27,18,17,29,30,16,15,28,20,36,37,22,21,23,31,39,38,40,45,42,41,43,44,46/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;d19;s20;;;;;s24;;s15s20s25;s16s25;s24s27;s21;s17s31;s18;s22s29;s31;s33;s35s36;s19s31;s22;s23s36;d21;d22;d23;s26s27;s37;s23s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s39;s40;s45;/rC:3.6979,5.0719,0;2.4143,-3.934,0;-1.6248,-4.0602,0;-2.6249,-3.9538,0;4.1995,4.2068,0;2.6979,5.0759,0;1.8255,-3.1257,0;3.4093,-3.8341,0;-1.0279,-3.2508,0;-3.0282,-3.038,0;3.696,3.3368,0;2.1943,4.2059,0;2.236,-2.2081,0;3.8197,-2.9165,0;-1.4411,-2.3339,0;-2.4425,-2.2274,0;2.6908,3.3319,0;3.2352,-2.0988,0;-.3065,.9518,0;;1.0015,0,0;-5.2672,-2.0886,0;5.7747,-.0951,0;6.7594,-3.2398,0;-1.7779,-.7396,0;7.6726,-3.6472,0;7.8473,-2.0369,0;-1.0305,-1.4144,0;-2.6507,-1.242,0;6.8674,-2.2442,0;1.3133,.9518,0;2.1899,2.4664,0;3.6435,-1.186,0;-4.3157,-1.7807,0;2.2261,.5435,0;4.0518,-.2732,0;3.139,.1352,0;.5008,1.5426,0;-6.0095,-1.4185,0;4.9646,-.6815,0;1.5883,-.8097,0;-5.4763,-3.0665,0;5.6719,.8996,0;8.347,-2.9083,0;3.5473,1.048,0;6.6875,-.5034,0;3.9483,5.5046,0;2.2101,-4.3904,0;-1.4233,-4.5178,0;-2.9199,-4.3575,0;4.6995,4.207,0;2.449,5.5095,0;1.3282,-3.1778,0;3.7019,-4.2395,0;-.5307,-3.3037,0;-3.5254,-2.9853,0;3.9468,2.9042,0;1.6943,4.2079,0;1.9416,-1.8039,0;4.3172,-2.8666,0;-.7821,1.1061,0;6.2706,-3.1347,0;6.6041,-3.7151,0;-1.4058,-.4055,0;-2.0712,-.3347,0;7.4214,-4.0795,0;8.0757,-3.943,0;8.3045,-1.8345,0;7.6936,-1.5611,0;-.5978,-1.665,0;-2.8535,-.785,0;6.3674,-2.2429,0;2.6227,2.216,0;1.7572,2.7169,0;3.1871,-.9818,0;4.0999,-1.3902,0;-4.4697,-1.305,0;-4.1618,-2.2565,0;2.4303,.9999,0;2.022,.0871,0;4.256,.1832,0;2.9348,-.3213,0;.5,2.0426,0;-5.9049,-.9296,0;-6.4852,-1.5725,0;5.016,-1.1789,0;4.0446,1.0994,0;

Duplicates DB04708_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04708_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04708_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04708_p0_t0.sdf

Formula	C₃₇H₄₁N₃O₆
MW	623.75
InChIKey	SYNSHNDQFWMLJW-ZZGNTKKGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	5.468
PSA	139.98
MR	176.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.28692
PM7_Total_Energy_ev	-7428.53939
PM7_Electronic_Energy_ev	-84276.52241
PM7_Dipole_Debye	5.51029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	570.27
PM7_COSMO_Volue_cubic_ang	779.72
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.201
PM7_Electronigativity_ev	4.201
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	2.0360407245039225
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{S})-3-[(2~{S})-4-[(1~{R},3~{R})-3-(2-amino-2-oxo-ethyl)indan-1-yl]-2-benzyl-3-oxo-1~{H}-pyrrol-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC2(C(=O)C(=CN2)C3c4ccccc4C(C3)CC(=O)N)CC(C(Cc5ccccc5)NC(=O)OC6CCOC6)O
Canonical_SMILES	O=C(N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@@H]1C[C@@H](c2c1cccc2)CC(=O)N)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
InChI	1/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/f/h40H,38H2
InChI_3D	1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1
AuxInfo	1/1/N:2,1,7,8,5,6,4,3,13,14,11,12,10,9,24,26,33,25,34,32,35,19,27,18,17,29,30,16,15,28,20,36,37,22,21,23,31,39,38,40,45,42,41,43,44,46/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;d19;s20;;;;;s24;;s15s20s25;s16s25;s24s27;s21;s17s31;s18;s22s29;s31;s33;s35s36;s19s31;s22;s23s36;d21;d22;d23;s26s27;s37;s23s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s39;s40;s45;/rC:3.6979,5.0719,0;2.4143,-3.934,0;-1.6248,-4.0602,0;-2.6249,-3.9538,0;4.1995,4.2068,0;2.6979,5.0759,0;1.8255,-3.1257,0;3.4093,-3.8341,0;-1.0279,-3.2508,0;-3.0282,-3.038,0;3.696,3.3368,0;2.1943,4.2059,0;2.236,-2.2081,0;3.8197,-2.9165,0;-1.4411,-2.3339,0;-2.4425,-2.2274,0;2.6908,3.3319,0;3.2352,-2.0988,0;-.3065,.9518,0;;1.0015,0,0;-5.2672,-2.0886,0;5.7747,-.0951,0;6.7594,-3.2398,0;-1.7779,-.7396,0;7.6726,-3.6472,0;7.8473,-2.0369,0;-1.0305,-1.4144,0;-2.6507,-1.242,0;6.8674,-2.2442,0;1.3133,.9518,0;2.1899,2.4664,0;3.6435,-1.186,0;-4.3157,-1.7807,0;2.2261,.5435,0;4.0518,-.2732,0;3.139,.1352,0;.5008,1.5426,0;-6.0095,-1.4185,0;4.9646,-.6815,0;1.5883,-.8097,0;-5.4763,-3.0665,0;5.6719,.8996,0;8.347,-2.9083,0;3.5473,1.048,0;6.6875,-.5034,0;3.9483,5.5046,0;2.2101,-4.3904,0;-1.4233,-4.5178,0;-2.9199,-4.3575,0;4.6995,4.207,0;2.449,5.5095,0;1.3282,-3.1778,0;3.7019,-4.2395,0;-.5307,-3.3037,0;-3.5254,-2.9853,0;3.9468,2.9042,0;1.6943,4.2079,0;1.9416,-1.8039,0;4.3172,-2.8666,0;-.7821,1.1061,0;6.2706,-3.1347,0;6.6041,-3.7151,0;-1.4058,-.4055,0;-2.0712,-.3347,0;7.4214,-4.0795,0;8.0757,-3.943,0;8.3045,-1.8345,0;7.6936,-1.5611,0;-.5978,-1.665,0;-2.8535,-.785,0;6.3674,-2.2429,0;2.6227,2.216,0;1.7572,2.7169,0;3.1871,-.9818,0;4.0999,-1.3902,0;-4.4697,-1.305,0;-4.1618,-2.2565,0;2.4303,.9999,0;2.022,.0871,0;4.256,.1832,0;2.9348,-.3213,0;.5,2.0426,0;-5.9049,-.9296,0;-6.4852,-1.5725,0;5.016,-1.1789,0;4.0446,1.0994,0;
Duplicates	DB04708_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04708_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04708_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04708_p0_t0.sdf