CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106657 (7041)

Formula C₃₁H₄₄N₂O₄

MW 508.7

InChIKey JBHUHGCQDKMGTJ-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 6.2106

PSA 87.66

MR 148.984

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.22049

PM7_Total_Energy_ev -5957.53582

PM7_Electronic_Energy_ev -64920.84416

PM7_Dipole_Debye 3.77969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 506.99

PM7_COSMO_Volue_cubic_ang 695.74

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 9.276

PM7_Global_Hardness_ev 4.638

PM7_Global_Softness_ev 0.21561017680034497

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.1595

PM7_Electrophilicity_ev 2.190821905993963

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-5-(cyclohexylmethylamino)-2-hydroxy-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NCC2CCCCC2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)NCC1CCCCC1)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C31H44N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,34H,6,11-12,17-22H2,1-3H3,(H,32,35)(H,33,36)/f/h32-33H

InChI_3D 1S/C31H44N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,34H,6,11-12,17-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,15,3,4,5,6,16,17,7,8,9,10,18,19,24,25,27,26,11,12,20,28,29,30,13,14,31,32,33,36,34,35,37/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;s18s19;;;;s11;s12;s20;;s13s24s27;s25;s27s29;s21s22s23;s13s26;s14s29;d13;d14;s30;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s36;/rC:;-3.7604,8.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,9.6279,0;-3.2629,7.8929,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,9.6279,0;-2.2577,7.8929,0;0,2.0104,0;-1.75,8.7604,0;1,4.7604,0;1.5,8.6264,0;5.7875,2.5991,0;4.8481,2.2562,0;5.966,3.5831,0;4.0794,2.9038,0;5.1972,4.2307,0;4.25,3.8944,0;3.5,10.3585,0;3.866,8.9925,0;2.134,9.9925,0;0,3.7604,0;0,8.7604,0;2.5,3.8944,0;0,5.7604,0;0,4.7604,0;0,7.7604,0;0,6.7604,0;3,9.4925,0;1.5,3.8944,0;1,7.7604,0;1.5,5.6264,0;1,9.4925,0;-1,6.7604,0;2.5,8.6264,0;0,-.5,0;-4.2604,8.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,10.0605,0;-3.5135,7.4602,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,10.0616,0;-2.009,7.4592,0;6.2875,2.5976,0;5.8738,2.1066,0;5.0981,1.8232,0;4.4648,1.9352,0;6.2172,4.0153,0;6.4351,3.4102,0;3.8294,2.4708,0;3.6092,3.0739,0;4.9498,4.6652,0;5.5815,4.5506,0;4.1651,4.3871,0;3.067,10.6085,0;3.933,10.1085,0;3.75,10.7915,0;4.116,9.4255,0;3.616,8.5594,0;4.299,8.7425,0;1.884,9.5594,0;2.384,10.4255,0;1.701,10.2425,0;-.5,3.7604,0;.5,3.7604,0;.5,8.7604,0;0,9.2604,0;2.5,4.3944,0;2.5,3.3944,0;-.5,5.7604,0;.5,5.7604,0;-.5,4.7604,0;-.5,7.7604,0;.5,6.7604,0;1.25,3.4614,0;1.25,7.3274,0;-1.25,6.3274,0;

Duplicates CHEMBL106657

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106657.sdf

Formula	C₃₁H₄₄N₂O₄
MW	508.7
InChIKey	JBHUHGCQDKMGTJ-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	6.2106
PSA	87.66
MR	148.984
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.22049
PM7_Total_Energy_ev	-5957.53582
PM7_Electronic_Energy_ev	-64920.84416
PM7_Dipole_Debye	3.77969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	506.99
PM7_COSMO_Volue_cubic_ang	695.74
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	9.276
PM7_Global_Hardness_ev	4.638
PM7_Global_Softness_ev	0.21561017680034497
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.1595
PM7_Electrophilicity_ev	2.190821905993963
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-5-(cyclohexylmethylamino)-2-hydroxy-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NCC2CCCCC2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)NCC1CCCCC1)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C31H44N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,34H,6,11-12,17-22H2,1-3H3,(H,32,35)(H,33,36)/f/h32-33H
InChI_3D	1S/C31H44N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,34H,6,11-12,17-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,15,3,4,5,6,16,17,7,8,9,10,18,19,24,25,27,26,11,12,20,28,29,30,13,14,31,32,33,36,34,35,37/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;s18s19;;;;s11;s12;s20;;s13s24s27;s25;s27s29;s21s22s23;s13s26;s14s29;d13;d14;s30;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s36;/rC:;-3.7604,8.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,9.6279,0;-3.2629,7.8929,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,9.6279,0;-2.2577,7.8929,0;0,2.0104,0;-1.75,8.7604,0;1,4.7604,0;1.5,8.6264,0;5.7875,2.5991,0;4.8481,2.2562,0;5.966,3.5831,0;4.0794,2.9038,0;5.1972,4.2307,0;4.25,3.8944,0;3.5,10.3585,0;3.866,8.9925,0;2.134,9.9925,0;0,3.7604,0;0,8.7604,0;2.5,3.8944,0;0,5.7604,0;0,4.7604,0;0,7.7604,0;0,6.7604,0;3,9.4925,0;1.5,3.8944,0;1,7.7604,0;1.5,5.6264,0;1,9.4925,0;-1,6.7604,0;2.5,8.6264,0;0,-.5,0;-4.2604,8.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,10.0605,0;-3.5135,7.4602,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,10.0616,0;-2.009,7.4592,0;6.2875,2.5976,0;5.8738,2.1066,0;5.0981,1.8232,0;4.4648,1.9352,0;6.2172,4.0153,0;6.4351,3.4102,0;3.8294,2.4708,0;3.6092,3.0739,0;4.9498,4.6652,0;5.5815,4.5506,0;4.1651,4.3871,0;3.067,10.6085,0;3.933,10.1085,0;3.75,10.7915,0;4.116,9.4255,0;3.616,8.5594,0;4.299,8.7425,0;1.884,9.5594,0;2.384,10.4255,0;1.701,10.2425,0;-.5,3.7604,0;.5,3.7604,0;.5,8.7604,0;0,9.2604,0;2.5,4.3944,0;2.5,3.3944,0;-.5,5.7604,0;.5,5.7604,0;-.5,4.7604,0;-.5,7.7604,0;.5,6.7604,0;1.25,3.4614,0;1.25,7.3274,0;-1.25,6.3274,0;
Duplicates	CHEMBL106657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106657.sdf