CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189151_p7 (103403)

Formula C₃₆H₄₄N₃O₂

MW 550.76

InChIKey NARGBLIJCBBGPN-OIPFFYJINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.42

logP 6.62398

PSA 57.77

MR 170.972

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.87042

PM7_Total_Energy_ev -6156.38438

PM7_Electronic_Energy_ev -73930.74506

PM7_Dipole_Debye 7.82167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 519.64

PM7_COSMO_Volue_cubic_ang 744.37

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -7.4675

PM7_Electronigativity_ev 7.4675

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 7.536634173536965

OPENEYE_Name (~{S})-benzyl-[(1~{S},2~{R})-3-~{tert}-butoxy-2-(cyanomethyl)-1-[2-(diallylamino)phenyl]-3-oxo-propyl]-[(1~{R})-1-phenylethyl]ammonium

SMILES C(#N)CC(C(=O)OC(C)(C)C)C(c1ccccc1N(CC=C)CC=C)[NH+](Cc2ccccc2)C(c3ccccc3)C

Canonical_SMILES C=CCN(c1ccccc1[C@H]([C@H](C(=O)OC(C)(C)C)CC#N)[N@H+]([C@@H](c1ccccc1)C)Cc1ccccc1)CC=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/p+1/fC36H44N3O2/h39H/q+1

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/p+1/t28-,32-,34-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-4,4.7604,0;;1,8.5208,0;-.8675,.4975,0;.8675,.4975,0;1.8675,8.0233,0;.1325,8.0233,0;-.1279,1.5103,0;-.9911,1.0053,0;-.8675,1.5027,0;.8675,1.5027,0;1.8675,7.0181,0;.1325,7.0181,0;-.128,2.5104,0;-1.8631,1.5053,0;0,2.0104,0;1,6.5104,0;-1,3.0104,0;-1.872,2.5104,0;-4.245,4.8694,0;-5.336,2.5002,0;-3.7424,4.0049,0;-4.4685,2.0027,0;-2,5.7604,0;2,4.7604,0;-2.866,8.2604,0;-1.866,7.2604,0;-3.866,7.2604,0;-3,4.7604,0;0,3.7604,0;-2.7424,4.0078,0;-3.604,2.5053,0;1,4.7604,0;-1,4.7604,0;-2,4.7604,0;-2.866,7.2604,0;-5,4.7604,0;-2.7395,3.0078,0;0,4.7604,0;-1.134,6.2604,0;-2.866,6.2604,0;0,-.5,0;1,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;2.3001,8.2739,0;-.3002,8.2739,0;.3058,1.2616,0;-.9889,.5053,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3012,6.7694,0;-.3012,6.7694,0;.3046,2.761,0;-2.2946,1.2527,0;-4.745,4.868,0;-3.9962,5.3032,0;-5.7683,2.2489,0;-5.3375,3.0002,0;-3.9911,3.5711,0;-4.4671,1.5027,0;2,5.2604,0;2,4.2604,0;2.5,4.7604,0;-3.366,8.2604,0;-2.366,8.2604,0;-2.866,8.7604,0;-1.866,7.7604,0;-1.866,6.7604,0;-1.366,7.2604,0;-3.866,6.7604,0;-3.866,7.7604,0;-4.366,7.2604,0;-3,4.2604,0;-3,5.2604,0;-.5,3.7604,0;.5,3.7604,0;-2.7439,4.5078,0;-2.2424,4.0093,0;-3.8553,2.9376,0;-3.3527,2.073,0;1,4.2604,0;-1,5.2604,0;-2,4.2604,0;0,5.2604,0;

Duplicates ChEBI189151_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p7.sdf

Formula	C₃₆H₄₄N₃O₂
MW	550.76
InChIKey	NARGBLIJCBBGPN-OIPFFYJINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.42
logP	6.62398
PSA	57.77
MR	170.972
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.87042
PM7_Total_Energy_ev	-6156.38438
PM7_Electronic_Energy_ev	-73930.74506
PM7_Dipole_Debye	7.82167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	519.64
PM7_COSMO_Volue_cubic_ang	744.37
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-7.4675
PM7_Electronigativity_ev	7.4675
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	7.536634173536965
OPENEYE_Name	(~{S})-benzyl-[(1~{S},2~{R})-3-~{tert}-butoxy-2-(cyanomethyl)-1-[2-(diallylamino)phenyl]-3-oxo-propyl]-[(1~{R})-1-phenylethyl]ammonium
SMILES	C(#N)CC(C(=O)OC(C)(C)C)C(c1ccccc1N(CC=C)CC=C)[NH+](Cc2ccccc2)C(c3ccccc3)C
Canonical_SMILES	C=CCN(c1ccccc1[C@H]([C@H](C(=O)OC(C)(C)C)CC#N)[N@H+]([C@@H](c1ccccc1)C)Cc1ccccc1)CC=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/p+1/fC36H44N3O2/h39H/q+1
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/p+1/t28-,32-,34-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-4,4.7604,0;;1,8.5208,0;-.8675,.4975,0;.8675,.4975,0;1.8675,8.0233,0;.1325,8.0233,0;-.1279,1.5103,0;-.9911,1.0053,0;-.8675,1.5027,0;.8675,1.5027,0;1.8675,7.0181,0;.1325,7.0181,0;-.128,2.5104,0;-1.8631,1.5053,0;0,2.0104,0;1,6.5104,0;-1,3.0104,0;-1.872,2.5104,0;-4.245,4.8694,0;-5.336,2.5002,0;-3.7424,4.0049,0;-4.4685,2.0027,0;-2,5.7604,0;2,4.7604,0;-2.866,8.2604,0;-1.866,7.2604,0;-3.866,7.2604,0;-3,4.7604,0;0,3.7604,0;-2.7424,4.0078,0;-3.604,2.5053,0;1,4.7604,0;-1,4.7604,0;-2,4.7604,0;-2.866,7.2604,0;-5,4.7604,0;-2.7395,3.0078,0;0,4.7604,0;-1.134,6.2604,0;-2.866,6.2604,0;0,-.5,0;1,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;2.3001,8.2739,0;-.3002,8.2739,0;.3058,1.2616,0;-.9889,.5053,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3012,6.7694,0;-.3012,6.7694,0;.3046,2.761,0;-2.2946,1.2527,0;-4.745,4.868,0;-3.9962,5.3032,0;-5.7683,2.2489,0;-5.3375,3.0002,0;-3.9911,3.5711,0;-4.4671,1.5027,0;2,5.2604,0;2,4.2604,0;2.5,4.7604,0;-3.366,8.2604,0;-2.366,8.2604,0;-2.866,8.7604,0;-1.866,7.7604,0;-1.866,6.7604,0;-1.366,7.2604,0;-3.866,6.7604,0;-3.866,7.7604,0;-4.366,7.2604,0;-3,4.2604,0;-3,5.2604,0;-.5,3.7604,0;.5,3.7604,0;-2.7439,4.5078,0;-2.2424,4.0093,0;-3.8553,2.9376,0;-3.3527,2.073,0;1,4.2604,0;-1,5.2604,0;-2,4.2604,0;0,5.2604,0;
Duplicates	ChEBI189151_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189151_p7.sdf