CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189151_p0 (103402)

Formula C₃₆H₄₃N₃O₂

MW 549.75

InChIKey NARGBLIJCBBGPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.42

logP 8.04108

PSA 56.57

MR 169.714

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.74056

PM7_Total_Energy_ev -6148.67429

PM7_Electronic_Energy_ev -73309.45056

PM7_Dipole_Debye 4.86708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 523.57

PM7_COSMO_Volue_cubic_ang 743.91

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.1355

PM7_Electronigativity_ev 4.1355

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.0275471547125075

OPENEYE_Name ~{tert}-butyl (2~{R},3~{S})-3-[benzyl-[(1~{R})-1-phenylethyl]amino]-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate

SMILES C(#N)CC(C(=O)OC(C)(C)C)C(c1ccccc1N(CC=C)CC=C)N(Cc2ccccc2)C(c3ccccc3)C

Canonical_SMILES N#CC[C@H]([C@@H](c1ccccc1N(CC=C)CC=C)N([C@@H](c1ccccc1)C)Cc1ccccc1)C(=O)OC(C)(C)C

InChI 1/C36H43N3O2/c1-7-25-38(26-8-2)33-22-16-15-21-31(33)34(32(23-24-37)35(40)41-36(4,5)6)39(27-29-17-11-9-12-18-29)28(3)30-19-13-10-14-20-30/h7-22,28,32,34H,1-2,23,25-27H2,3-6H3

InChI_3D 1S/C36H43N3O2/c1-7-25-38(26-8-2)33-22-16-15-21-31(33)34(32(23-24-37)35(40)41-36(4,5)6)39(27-29-17-11-9-12-18-29)28(3)30-19-13-10-14-20-30/h7-22,28,32,34H,1-2,23,25-27H2,3-6H3/t28-,32-,34-/m1/s1

AuxInfo 1/0/N:20,21,25,26,27,28,22,23,2,3,4,5,6,7,8,9,10,11,12,13,14,15,29,1,31,32,30,33,16,17,18,35,19,34,24,36,37,38,39,40,41/E:(1,2)(4,5,6)(7,8)(11,12)(13,14)(17,18)(19,20)(25,26)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;d8;s4;d5;s6;d7;s8;s9;d10s11;d12s13;d14;d15s18;;;d20;d21;;;;;;s1;s16;s22;s23;s17s25;s18;s24s29s34;s26s27s28;t1;s19s31s32;s30s33s34;d24;s24s36;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;/rC:-.634,7.8585,0;;-4.1226,7.1406,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,6.1406,0;-3.258,7.6431,0;1.7358,2.0097,0;2.7358,2.0039,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,5.638,0;-2.3875,7.1405,0;1.2359,2.8758,0;3.241,2.8729,0;0,2.0104,0;-2.3816,6.1354,0;1.741,3.7449,0;2.7462,3.7478,0;4.4833,5.4748,0;5.7462,3.739,0;3.6188,5.9773,0;5.2487,4.6065,0;1.232,6.6264,0;-1.366,4.3944,0;2.9641,8.6264,0;2.5981,7.2604,0;1.5981,8.9924,0;-.134,6.9925,0;0,3.7604,0;2.7513,5.4799,0;4.2487,4.6094,0;-.866,5.2604,0;.866,5.2604,0;.366,6.1264,0;2.0981,8.1264,0;-1.134,8.7245,0;3.2487,4.6124,0;0,4.7604,0;2.0981,6.1264,0;1.232,7.6264,0;0,-.5,0;-4.5556,7.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,5.8912,0;-3.2588,8.1431,0;1.4846,1.5775,0;2.9839,1.5698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,5.138,0;-1.9552,7.3918,0;.7359,2.8766,0;3.741,2.87,0;4.9171,5.7235,0;4.4818,4.9748,0;6.2462,3.7375,0;5.4949,3.3067,0;3.6202,6.4773,0;5.5,5.0387,0;-.933,4.1444,0;-1.799,4.6444,0;-1.616,3.9614,0;2.7141,9.0594,0;3.2141,8.1934,0;3.3971,8.8764,0;3.0311,7.5104,0;2.1651,7.0104,0;2.8481,6.8274,0;1.1651,8.7424,0;2.0311,9.2424,0;1.3481,9.4255,0;.299,7.2425,0;-.567,6.7425,0;.5,3.7604,0;-.5,3.7604,0;2.3175,5.2311,0;2.5026,5.9136,0;4.2502,5.1094,0;4.2472,4.1094,0;-.616,5.6934,0;1.299,5.5104,0;-.067,5.8764,0;

Duplicates ChEBI189151_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p0.sdf

Formula	C₃₆H₄₃N₃O₂
MW	549.75
InChIKey	NARGBLIJCBBGPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.42
logP	8.04108
PSA	56.57
MR	169.714
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.74056
PM7_Total_Energy_ev	-6148.67429
PM7_Electronic_Energy_ev	-73309.45056
PM7_Dipole_Debye	4.86708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	523.57
PM7_COSMO_Volue_cubic_ang	743.91
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.1355
PM7_Electronigativity_ev	4.1355
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.0275471547125075
OPENEYE_Name	~{tert}-butyl (2~{R},3~{S})-3-[benzyl-[(1~{R})-1-phenylethyl]amino]-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate
SMILES	C(#N)CC(C(=O)OC(C)(C)C)C(c1ccccc1N(CC=C)CC=C)N(Cc2ccccc2)C(c3ccccc3)C
Canonical_SMILES	N#CC[C@H]([C@@H](c1ccccc1N(CC=C)CC=C)N([C@@H](c1ccccc1)C)Cc1ccccc1)C(=O)OC(C)(C)C
InChI	1/C36H43N3O2/c1-7-25-38(26-8-2)33-22-16-15-21-31(33)34(32(23-24-37)35(40)41-36(4,5)6)39(27-29-17-11-9-12-18-29)28(3)30-19-13-10-14-20-30/h7-22,28,32,34H,1-2,23,25-27H2,3-6H3
InChI_3D	1S/C36H43N3O2/c1-7-25-38(26-8-2)33-22-16-15-21-31(33)34(32(23-24-37)35(40)41-36(4,5)6)39(27-29-17-11-9-12-18-29)28(3)30-19-13-10-14-20-30/h7-22,28,32,34H,1-2,23,25-27H2,3-6H3/t28-,32-,34-/m1/s1
AuxInfo	1/0/N:20,21,25,26,27,28,22,23,2,3,4,5,6,7,8,9,10,11,12,13,14,15,29,1,31,32,30,33,16,17,18,35,19,34,24,36,37,38,39,40,41/E:(1,2)(4,5,6)(7,8)(11,12)(13,14)(17,18)(19,20)(25,26)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;d8;s4;d5;s6;d7;s8;s9;d10s11;d12s13;d14;d15s18;;;d20;d21;;;;;;s1;s16;s22;s23;s17s25;s18;s24s29s34;s26s27s28;t1;s19s31s32;s30s33s34;d24;s24s36;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;/rC:-.634,7.8585,0;;-4.1226,7.1406,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,6.1406,0;-3.258,7.6431,0;1.7358,2.0097,0;2.7358,2.0039,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,5.638,0;-2.3875,7.1405,0;1.2359,2.8758,0;3.241,2.8729,0;0,2.0104,0;-2.3816,6.1354,0;1.741,3.7449,0;2.7462,3.7478,0;4.4833,5.4748,0;5.7462,3.739,0;3.6188,5.9773,0;5.2487,4.6065,0;1.232,6.6264,0;-1.366,4.3944,0;2.9641,8.6264,0;2.5981,7.2604,0;1.5981,8.9924,0;-.134,6.9925,0;0,3.7604,0;2.7513,5.4799,0;4.2487,4.6094,0;-.866,5.2604,0;.866,5.2604,0;.366,6.1264,0;2.0981,8.1264,0;-1.134,8.7245,0;3.2487,4.6124,0;0,4.7604,0;2.0981,6.1264,0;1.232,7.6264,0;0,-.5,0;-4.5556,7.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,5.8912,0;-3.2588,8.1431,0;1.4846,1.5775,0;2.9839,1.5698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,5.138,0;-1.9552,7.3918,0;.7359,2.8766,0;3.741,2.87,0;4.9171,5.7235,0;4.4818,4.9748,0;6.2462,3.7375,0;5.4949,3.3067,0;3.6202,6.4773,0;5.5,5.0387,0;-.933,4.1444,0;-1.799,4.6444,0;-1.616,3.9614,0;2.7141,9.0594,0;3.2141,8.1934,0;3.3971,8.8764,0;3.0311,7.5104,0;2.1651,7.0104,0;2.8481,6.8274,0;1.1651,8.7424,0;2.0311,9.2424,0;1.3481,9.4255,0;.299,7.2425,0;-.567,6.7425,0;.5,3.7604,0;-.5,3.7604,0;2.3175,5.2311,0;2.5026,5.9136,0;4.2502,5.1094,0;4.2472,4.1094,0;-.616,5.6934,0;1.299,5.5104,0;-.067,5.8764,0;
Duplicates	ChEBI189151_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p0.sdf