CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198065_p0 (2540973)

Formula C₂₄H₄₅N₃O₂

MW 407.64

InChIKey LWSSDFGGIZXUJE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.0323

PSA 64.6

MR 124.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.1698

PM7_Total_Energy_ev -4706.4956

PM7_Electronic_Energy_ev -46956.59592

PM7_Dipole_Debye 5.61018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev 1.325

PM7_COSMO_Area_square_ang 449.26

PM7_COSMO_Volue_cubic_ang 567.13

PM7_Electron_Affinity_ev -1.325

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 10.326

PM7_Global_Hardness_ev 5.163

PM7_Global_Softness_ev 0.1936858415649816

PM7_Chemical_Potential_ev -3.838

PM7_Electronigativity_ev 3.838

PM7_Back_Donation_Energy_ev -1.29075

PM7_Electrophilicity_ev 1.4265198527987604

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

SMILES C(=O)(C1CC2CCCCC2CN1CC(CNCC3CCCCC3)O)NC(C)(C)C

Canonical_SMILES O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCC1CCCCC1

InChI 1/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/t19-,20+,21+,22-/m0/s1

AuxInfo 1/1/N:17,18,19,2,5,6,3,4,9,10,7,8,11,20,22,12,21,16,14,15,23,13,1,24,27,26,25,29,28/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s4;s5;s6;;;s1s11;s7s11;s8s12s14;s9s10;;;;s16;;;s21s22;s17s18s19;s12s13s21;s1s24;s20s22;d1;s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s29;/rC:3.8168,-.949,0;11.3147,1.9376,0;;0,1.0089,0;10.6768,2.7077,0;10.9723,.9981,0;.8707,-.4993,0;.8707,1.5185,0;9.6862,2.5365,0;9.9818,.8269,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;9.3337,1.5952,0;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;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;11.7472,1.6866,0;11.6378,2.3193,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;11.1111,2.9554,0;10.5078,3.1783,0;10.9711,.4981,0;11.4646,.9106,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;9.6889,3.0365,0;9.1945,2.6269,0;9.5489,.5766,0;10.1521,.3568,0;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;9.0118,1.2126,0;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 CHEMBL5198065_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p0.sdf

Formula	C₂₄H₄₅N₃O₂
MW	407.64
InChIKey	LWSSDFGGIZXUJE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.0323
PSA	64.6
MR	124.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.1698
PM7_Total_Energy_ev	-4706.4956
PM7_Electronic_Energy_ev	-46956.59592
PM7_Dipole_Debye	5.61018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	1.325
PM7_COSMO_Area_square_ang	449.26
PM7_COSMO_Volue_cubic_ang	567.13
PM7_Electron_Affinity_ev	-1.325
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	10.326
PM7_Global_Hardness_ev	5.163
PM7_Global_Softness_ev	0.1936858415649816
PM7_Chemical_Potential_ev	-3.838
PM7_Electronigativity_ev	3.838
PM7_Back_Donation_Energy_ev	-1.29075
PM7_Electrophilicity_ev	1.4265198527987604
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-3-(cyclohexylmethylamino)-2-hydroxy-propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	C(=O)(C1CC2CCCCC2CN1CC(CNCC3CCCCC3)O)NC(C)(C)C
Canonical_SMILES	O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCC1CCCCC1
InChI	1/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/t19-,20+,21+,22-/m0/s1
AuxInfo	1/1/N:17,18,19,2,5,6,3,4,9,10,7,8,11,20,22,12,21,16,14,15,23,13,1,24,27,26,25,29,28/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s4;s5;s6;;;s1s11;s7s11;s8s12s14;s9s10;;;;s16;;;s21s22;s17s18s19;s12s13s21;s1s24;s20s22;d1;s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s29;/rC:3.8168,-.949,0;11.3147,1.9376,0;;0,1.0089,0;10.6768,2.7077,0;10.9723,.9981,0;.8707,-.4993,0;.8707,1.5185,0;9.6862,2.5365,0;9.9818,.8269,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;9.3337,1.5952,0;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;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;11.7472,1.6866,0;11.6378,2.3193,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;11.1111,2.9554,0;10.5078,3.1783,0;10.9711,.4981,0;11.4646,.9106,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;9.6889,3.0365,0;9.1945,2.6269,0;9.5489,.5766,0;10.1521,.3568,0;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;9.0118,1.2126,0;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	CHEMBL5198065_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p0.sdf