CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186726_p0 (2528597)

Formula C₂₅H₄₀ClN₃O₃

MW 466.06

InChIKey SVTKTKWGWADXAH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.839

PSA 84.83

MR 133.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.72497

PM7_Total_Energy_ev -5323.08284

PM7_Electronic_Energy_ev -53105.01578

PM7_Dipole_Debye 3.00266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 465.36

PM7_COSMO_Volue_cubic_ang 605.3

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.413057440310938

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

SMILES c1cc(ccc1C(CO)NCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl

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

InChI 1/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/f/h28H

InChI_3D 1S/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/t18-,19+,21+,22+,23-/m0/s1

AuxInfo 1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,21,13,20,22,5,15,16,6,24,23,14,7,25,32,28,27,26,30,31,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;;;s5s22;s20s21;s17s18s19;s13s14s20;s7s25;s21s23;d7;s22;s24;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s28;s30;s31;/rC:6.1094,6.235,0;7.8443,6.2257,0;6.1147,7.2402,0;7.8497,7.2309,0;6.9742,5.7329,0;6.9849,7.7432,0;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;4.3535,1.4968,0;6.0908,2.4875,0;7.9648,3.9775,0;6.9649,3.9829,0;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;4.8006,-1.1287,0;8.9648,3.9722,0;4.7268,2.8608,0;6.9902,8.7432,0;5.6754,5.9867,0;8.2756,5.9728,0;5.6823,7.4912,0;8.2848,7.4773,0;-.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;4.6012,1.0624,0;4.1058,1.9311,0;5.8432,2.9219,0;6.3385,2.0532,0;7.9622,3.4776,0;7.9675,4.4775,0;6.4649,3.9855,0;5.4698,1.5578,0;2.6775,-1.6214,0;7.3912,2.7306,0;9.2125,3.5379,0;4.2268,2.8635,0;

Duplicates CHEMBL5186726_p0;CHEMBL5188576_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p0.sdf

Formula	C₂₅H₄₀ClN₃O₃
MW	466.06
InChIKey	SVTKTKWGWADXAH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.839
PSA	84.83
MR	133.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.72497
PM7_Total_Energy_ev	-5323.08284
PM7_Electronic_Energy_ev	-53105.01578
PM7_Dipole_Debye	3.00266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	465.36
PM7_COSMO_Volue_cubic_ang	605.3
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.413057440310938
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-3-[[(1~{S})-1-(4-chlorophenyl)-2-hydroxy-ethyl]amino]-2-hydroxy-propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(ccc1C(CO)NCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)Cl
Canonical_SMILES	OC[C@H](c1ccc(cc1)Cl)NC[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O
InChI	1/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/f/h28H
InChI_3D	1S/C25H40ClN3O3/c1-25(2,3)28-24(32)23-12-18-6-4-5-7-19(18)14-29(23)15-21(31)13-27-22(16-30)17-8-10-20(26)11-9-17/h8-11,18-19,21-23,27,30-31H,4-7,12-16H2,1-3H3,(H,28,32)/t18-,19+,21+,22+,23-/m0/s1
AuxInfo	1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,21,13,20,22,5,15,16,6,24,23,14,7,25,32,28,27,26,30,31,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;;;s5s22;s20s21;s17s18s19;s13s14s20;s7s25;s21s23;d7;s22;s24;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s28;s30;s31;/rC:6.1094,6.235,0;7.8443,6.2257,0;6.1147,7.2402,0;7.8497,7.2309,0;6.9742,5.7329,0;6.9849,7.7432,0;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;4.3535,1.4968,0;6.0908,2.4875,0;7.9648,3.9775,0;6.9649,3.9829,0;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;4.8006,-1.1287,0;8.9648,3.9722,0;4.7268,2.8608,0;6.9902,8.7432,0;5.6754,5.9867,0;8.2756,5.9728,0;5.6823,7.4912,0;8.2848,7.4773,0;-.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;4.6012,1.0624,0;4.1058,1.9311,0;5.8432,2.9219,0;6.3385,2.0532,0;7.9622,3.4776,0;7.9675,4.4775,0;6.4649,3.9855,0;5.4698,1.5578,0;2.6775,-1.6214,0;7.3912,2.7306,0;9.2125,3.5379,0;4.2268,2.8635,0;
Duplicates	CHEMBL5186726_p0;CHEMBL5188576_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186726_p0.sdf