CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189136_p0 (2531182)

Formula C₂₃H₃₈N₄O₂

MW 402.58

InChIKey YSVRYWRHIGAXSN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0472

PSA 77.49

MR 120.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.87583

PM7_Total_Energy_ev -4674.28787

PM7_Electronic_Energy_ev -45472.03884

PM7_Dipole_Debye 6.59358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 416.71

PM7_COSMO_Volue_cubic_ang 545.92

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.373432903371804

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-2-hydroxy-3-(2-pyridylmethylamino)propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccnc(c1)CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O

Canonical_SMILES O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCc1ccccn1

InChI 1/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/t17-,18+,20+,21-/m0/s1

AuxInfo 1/1/N:16,17,18,7,8,1,2,9,10,3,4,11,19,21,12,20,14,15,5,22,13,6,23,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s5;;;s20s21;s16s17s18;d4s5;s12s13s20;s6s23;s19s21;d6;s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s29;/rC:10.4213,1.9696,0;10.4219,.9696,0;9.5579,2.4742,0;9.5501,.4691,0;8.6862,1.9737,0;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;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;8.6779,.9686,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;10.8549,2.2186,0;10.8546,.7192,0;9.5599,2.9742,0;9.5504,-.0309,0;-.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;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 CHEMBL5189136_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p0.sdf

Formula	C₂₃H₃₈N₄O₂
MW	402.58
InChIKey	YSVRYWRHIGAXSN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0472
PSA	77.49
MR	120.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.87583
PM7_Total_Energy_ev	-4674.28787
PM7_Electronic_Energy_ev	-45472.03884
PM7_Dipole_Debye	6.59358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	416.71
PM7_COSMO_Volue_cubic_ang	545.92
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.373432903371804
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-2-hydroxy-3-(2-pyridylmethylamino)propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccnc(c1)CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O
Canonical_SMILES	O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCc1ccccn1
InChI	1/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H38N4O2/c1-23(2,3)26-22(29)21-12-17-8-4-5-9-18(17)15-27(21)16-20(28)14-24-13-19-10-6-7-11-25-19/h6-7,10-11,17-18,20-21,24,28H,4-5,8-9,12-16H2,1-3H3,(H,26,29)/t17-,18+,20+,21-/m0/s1
AuxInfo	1/1/N:16,17,18,7,8,1,2,9,10,3,4,11,19,21,12,20,14,15,5,22,13,6,23,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s5;;;s20s21;s16s17s18;d4s5;s12s13s20;s6s23;s19s21;d6;s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s29;/rC:10.4213,1.9696,0;10.4219,.9696,0;9.5579,2.4742,0;9.5501,.4691,0;8.6862,1.9737,0;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;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;8.6779,.9686,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;10.8549,2.2186,0;10.8546,.7192,0;9.5599,2.9742,0;9.5504,-.0309,0;-.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;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	CHEMBL5189136_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189136_p0.sdf