CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188478_p0 (2530468)

Formula C₂₃H₃₇ClN₄O₂

MW 437.02

InChIKey VBXKZEQHJAKOTG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

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 3.63

logP 3.7006

PSA 77.49

MR 125.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.25741

PM7_Total_Energy_ev -4927.7952

PM7_Electronic_Energy_ev -47939.53512

PM7_Dipole_Debye 7.47212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 437.48

PM7_COSMO_Volue_cubic_ang 567.47

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.6775577290076336

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

SMILES c1cc(ncc1CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl

Canonical_SMILES O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCc1ccc(nc1)Cl

InChI 1/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/t17-,18+,19+,20-/m0/s1

AuxInfo 1/1/N:16,17,18,7,8,9,10,1,2,11,19,3,21,12,20,4,14,15,22,13,5,6,23,30,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s4;;;s20s21;s16s17s18;s3d5;s12s13s20;s6s23;s19s21;d6;s22;s5;s1;s2;s3;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:9.5556,2.4678,0;10.4212,1.9669,0;8.6823,.9685,0;8.6862,1.9737,0;10.4173,.9617,0;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;9.5478,.4574,0;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;11.2829,.4609,0;9.5576,2.9678,0;10.8548,2.2159,0;8.2476,.7214,0;-.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 CHEMBL5188478_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p0.sdf

Formula	C₂₃H₃₇ClN₄O₂
MW	437.02
InChIKey	VBXKZEQHJAKOTG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
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	3.63
logP	3.7006
PSA	77.49
MR	125.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.25741
PM7_Total_Energy_ev	-4927.7952
PM7_Electronic_Energy_ev	-47939.53512
PM7_Dipole_Debye	7.47212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	437.48
PM7_COSMO_Volue_cubic_ang	567.47
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.6775577290076336
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-3-[(6-chloro-3-pyridyl)methylamino]-2-hydroxy-propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(ncc1CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl
Canonical_SMILES	O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCc1ccc(nc1)Cl
InChI	1/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C23H37ClN4O2/c1-23(2,3)27-22(30)20-10-17-6-4-5-7-18(17)14-28(20)15-19(29)13-25-11-16-8-9-21(24)26-12-16/h8-9,12,17-20,25,29H,4-7,10-11,13-15H2,1-3H3,(H,27,30)/t17-,18+,19+,20-/m0/s1
AuxInfo	1/1/N:16,17,18,7,8,9,10,1,2,11,19,3,21,12,20,4,14,15,22,13,5,6,23,30,27,24,26,25,29,28/E:(1,2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;s7;s8;;;s6s11;s9s11;s10s12s14;;;;s4;;;s20s21;s16s17s18;s3d5;s12s13s20;s6s23;s19s21;d6;s22;s5;s1;s2;s3;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:9.5556,2.4678,0;10.4212,1.9669,0;8.6823,.9685,0;8.6862,1.9737,0;10.4173,.9617,0;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;9.5478,.4574,0;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;11.2829,.4609,0;9.5576,2.9678,0;10.8548,2.2159,0;8.2476,.7214,0;-.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	CHEMBL5188478_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188478_p0.sdf