CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185249_p0 (2527009)

Formula C₂₆H₄₁N₃O₄

MW 459.63

InChIKey CJBVIOFPUXUSKT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.4388

PSA 90.9

MR 133.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.82976

PM7_Total_Energy_ev -5487.97933

PM7_Electronic_Energy_ev -54622.66139

PM7_Dipole_Debye 6.53439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 471.62

PM7_COSMO_Volue_cubic_ang 607.26

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.648425785449767

OPENEYE_Name methyl 4-[[[(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-2-hydroxy-propyl]amino]methyl]benzoate

SMILES c1cc(ccc1C(=O)OC)CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O

Canonical_SMILES COC(=O)c1ccc(cc1)CNC[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O

InChI 1/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/t20-,21+,22+,23-/m0/s1

AuxInfo 1/1/N:18,19,20,21,9,10,11,12,3,4,1,2,13,22,24,14,23,6,5,16,17,25,15,8,7,26,29,28,27,32,31,30,33/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;;s8s13;s11s13;s12s14s16;;;;;s6;;;s23s24;s18s19s20;s14s15s23;s8s26;s22s24;d7;d8;s25;s7s21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s32;/rC:9.5546,.4613,0;10.4301,1.9592,0;8.6868,.9685,0;9.5623,2.4664,0;10.4219,.9592,0;8.6862,1.9737,0;11.2852,.4546,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;12.1592,1.9499,0;7.8229,2.4783,0;4.3535,1.4968,0;6.0908,2.4875,0;5.2222,1.9921,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;11.2799,-.5454,0;4.8006,-1.1287,0;4.7268,2.8608,0;12.1539,.95,0;9.5527,-.0387,0;10.8648,2.2062,0;8.2532,.7196,0;9.5664,2.9664,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;12.6592,1.9473,0;11.6592,1.9526,0;12.1619,2.4499,0;7.5706,2.0466,0;8.0752,2.91,0;4.6012,1.0624,0;4.1058,1.9311,0;5.8432,2.9219,0;6.3385,2.0532,0;5.4698,1.5578,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;

Duplicates CHEMBL5185249_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p0.sdf

Formula	C₂₆H₄₁N₃O₄
MW	459.63
InChIKey	CJBVIOFPUXUSKT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.4388
PSA	90.9
MR	133.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.82976
PM7_Total_Energy_ev	-5487.97933
PM7_Electronic_Energy_ev	-54622.66139
PM7_Dipole_Debye	6.53439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	471.62
PM7_COSMO_Volue_cubic_ang	607.26
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.648425785449767
OPENEYE_Name	methyl 4-[[[(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-2-hydroxy-propyl]amino]methyl]benzoate
SMILES	c1cc(ccc1C(=O)OC)CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O
Canonical_SMILES	COC(=O)c1ccc(cc1)CNC[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O
InChI	1/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H41N3O4/c1-26(2,3)28-24(31)23-13-20-7-5-6-8-21(20)16-29(23)17-22(30)15-27-14-18-9-11-19(12-10-18)25(32)33-4/h9-12,20-23,27,30H,5-8,13-17H2,1-4H3,(H,28,31)/t20-,21+,22+,23-/m0/s1
AuxInfo	1/1/N:18,19,20,21,9,10,11,12,3,4,1,2,13,22,24,14,23,6,5,16,17,25,15,8,7,26,29,28,27,32,31,30,33/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;;s8s13;s11s13;s12s14s16;;;;;s6;;;s23s24;s18s19s20;s14s15s23;s8s26;s22s24;d7;d8;s25;s7s21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s32;/rC:9.5546,.4613,0;10.4301,1.9592,0;8.6868,.9685,0;9.5623,2.4664,0;10.4219,.9592,0;8.6862,1.9737,0;11.2852,.4546,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;12.1592,1.9499,0;7.8229,2.4783,0;4.3535,1.4968,0;6.0908,2.4875,0;5.2222,1.9921,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;11.2799,-.5454,0;4.8006,-1.1287,0;4.7268,2.8608,0;12.1539,.95,0;9.5527,-.0387,0;10.8648,2.2062,0;8.2532,.7196,0;9.5664,2.9664,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;12.6592,1.9473,0;11.6592,1.9526,0;12.1619,2.4499,0;7.5706,2.0466,0;8.0752,2.91,0;4.6012,1.0624,0;4.1058,1.9311,0;5.8432,2.9219,0;6.3385,2.0532,0;5.4698,1.5578,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;
Duplicates	CHEMBL5185249_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185249_p0.sdf