CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193830_s0 (2536380)

Formula C₂₇H₃₁N₃O₃

MW 445.56

InChIKey VNOUKGOBWQZPOV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.8099

PSA 75.44

MR 129.105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.20288

PM7_Total_Energy_ev -5178.41276

PM7_Electronic_Energy_ev -49705.70489

PM7_Dipole_Debye 6.04924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 458.18

PM7_COSMO_Volue_cubic_ang 555.73

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.5175822255192877

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide

SMILES c1cc(cnc1)C(C(=O)NC2CCCC2)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4

Canonical_SMILES O=C(N([C@H](c1cccnc1)C(=O)NC1CCCC1)c1ccc(cc1)C(C)(C)C)c1ccco1

InChI 1/C27H31N3O3/c1-27(2,3)20-12-14-22(15-13-20)30(26(32)23-11-7-17-33-23)24(19-8-6-16-28-18-19)25(31)29-21-9-4-5-10-21/h6-8,11-18,21,24H,4-5,9-10H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C27H31N3O3/c1-27(2,3)20-12-14-22(15-13-20)30(26(32)23-11-7-17-33-23)24(19-8-6-16-28-18-19)25(31)29-21-9-4-5-10-21/h6-8,11-18,21,24H,4-5,9-10H2,1-3H3,(H,29,31)/t24-/m1/s1

AuxInfo 1/1/N:23,24,25,18,19,1,2,3,20,21,8,4,5,6,7,9,11,10,13,12,22,14,15,26,17,16,27,28,29,30,32,31,33/E:(1,2,3)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s2;s1;;d2;s4d5;s3d10;s6d7;d8;s15;;;s18;s18;s19;s20s21;;;;s13s17;s12s23s24s25;d9s10;s17s22;s14s16s26;d16;d17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;/rC:-.8675,.4975,0;3.2247,3.8037,0;;6.1447,-.3866,0;6.1472,1.3484,0;5.1395,-.3852,0;5.142,1.3498,0;2.4804,3.1336,0;-.8675,1.5027,0;.8675,1.5027,0;4.0893,3.3015,0;6.6434,.4801,0;.8675,.4975,0;4.633,.4831,0;2.8855,2.2177,0;2.3843,1.3524,0;3.2471,-.881,0;1.7268,-4.3714,0;.7741,-4.0621,0;2.3171,-3.5625,0;.7758,-3.0576,0;1.7288,-2.7538,0;7.6449,1.4787,0;7.642,-.5213,0;8.6434,.4772,0;2.3818,-.3797,0;7.6434,.4787,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;1.3843,1.3538,0;4.1138,-.3822,0;3.8847,2.3222,0;-1.3001,.2469,0;3.1731,4.3011,0;0,-.5,0;6.3947,-.8196,0;6.3984,1.7807,0;4.8901,-.8186,0;4.8939,1.7839,0;1.9915,3.2382,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.546,3.505,0;1.5232,-4.828,0;2.1595,-4.6219,0;.2769,-4.0093,0;.6699,-4.5511,0;2.6883,-3.8975,0;2.6888,-3.228,0;.6739,-2.5681,0;.2784,-3.1084,0;1.527,-2.2963,0;7.1449,1.4794,0;8.1449,1.478,0;7.6456,1.9787,0;8.142,-.522,0;7.142,-.5206,0;7.6412,-1.0213,0;8.6441,.9772,0;8.6427,-.0228,0;9.1434,.4765,0;2.1311,-.8123,0;3.6783,-2.1316,0;

Duplicates CHEMBL5193830_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193830_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193830_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193830_s0.sdf

Formula	C₂₇H₃₁N₃O₃
MW	445.56
InChIKey	VNOUKGOBWQZPOV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.8099
PSA	75.44
MR	129.105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.20288
PM7_Total_Energy_ev	-5178.41276
PM7_Electronic_Energy_ev	-49705.70489
PM7_Dipole_Debye	6.04924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	458.18
PM7_COSMO_Volue_cubic_ang	555.73
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.5175822255192877
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide
SMILES	c1cc(cnc1)C(C(=O)NC2CCCC2)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4
Canonical_SMILES	O=C(N([C@H](c1cccnc1)C(=O)NC1CCCC1)c1ccc(cc1)C(C)(C)C)c1ccco1
InChI	1/C27H31N3O3/c1-27(2,3)20-12-14-22(15-13-20)30(26(32)23-11-7-17-33-23)24(19-8-6-16-28-18-19)25(31)29-21-9-4-5-10-21/h6-8,11-18,21,24H,4-5,9-10H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C27H31N3O3/c1-27(2,3)20-12-14-22(15-13-20)30(26(32)23-11-7-17-33-23)24(19-8-6-16-28-18-19)25(31)29-21-9-4-5-10-21/h6-8,11-18,21,24H,4-5,9-10H2,1-3H3,(H,29,31)/t24-/m1/s1
AuxInfo	1/1/N:23,24,25,18,19,1,2,3,20,21,8,4,5,6,7,9,11,10,13,12,22,14,15,26,17,16,27,28,29,30,32,31,33/E:(1,2,3)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s2;s1;;d2;s4d5;s3d10;s6d7;d8;s15;;;s18;s18;s19;s20s21;;;;s13s17;s12s23s24s25;d9s10;s17s22;s14s16s26;d16;d17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;/rC:-.8675,.4975,0;3.2247,3.8037,0;;6.1447,-.3866,0;6.1472,1.3484,0;5.1395,-.3852,0;5.142,1.3498,0;2.4804,3.1336,0;-.8675,1.5027,0;.8675,1.5027,0;4.0893,3.3015,0;6.6434,.4801,0;.8675,.4975,0;4.633,.4831,0;2.8855,2.2177,0;2.3843,1.3524,0;3.2471,-.881,0;1.7268,-4.3714,0;.7741,-4.0621,0;2.3171,-3.5625,0;.7758,-3.0576,0;1.7288,-2.7538,0;7.6449,1.4787,0;7.642,-.5213,0;8.6434,.4772,0;2.3818,-.3797,0;7.6434,.4787,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;1.3843,1.3538,0;4.1138,-.3822,0;3.8847,2.3222,0;-1.3001,.2469,0;3.1731,4.3011,0;0,-.5,0;6.3947,-.8196,0;6.3984,1.7807,0;4.8901,-.8186,0;4.8939,1.7839,0;1.9915,3.2382,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.546,3.505,0;1.5232,-4.828,0;2.1595,-4.6219,0;.2769,-4.0093,0;.6699,-4.5511,0;2.6883,-3.8975,0;2.6888,-3.228,0;.6739,-2.5681,0;.2784,-3.1084,0;1.527,-2.2963,0;7.1449,1.4794,0;8.1449,1.478,0;7.6456,1.9787,0;8.142,-.522,0;7.142,-.5206,0;7.6412,-1.0213,0;8.6441,.9772,0;8.6427,-.0228,0;9.1434,.4765,0;2.1311,-.8123,0;3.6783,-2.1316,0;
Duplicates	CHEMBL5193830_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193830_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193830_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193830_s0.sdf