CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188799_s0 (2530794)

Formula C₂₈H₃₀N₂O₄S

MW 490.62

InChIKey NMLWYKMCYCUUHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 7.1707

PSA 92.88

MR 141.302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.96406

PM7_Total_Energy_ev -5574.14952

PM7_Electronic_Energy_ev -52885.50417

PM7_Dipole_Debye 9.6866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 467.98

PM7_COSMO_Volue_cubic_ang 596.08

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.0342227461948745

OPENEYE_Name (3~{a}~{S},4~{R},9~{b}~{R})-4-[4-(2-methylpropanoyl)phenyl]-~{N}-(p-tolyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

SMILES c1cc(ccc1C(=O)C(C)C)C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](N2)c1ccc(cc1)C(=O)C(C)C

InChI 1/C28H30N2O4S/c1-17(2)27(31)20-8-6-19(7-9-20)26-23-14-15-34-28(23)24-16-22(12-13-25(24)29-26)35(32,33)30-21-10-4-18(3)5-11-21/h4-13,16-17,23,26,28-30H,14-15H2,1-3H3

InChI_3D 1S/C28H30N2O4S/c1-17(2)27(31)20-8-6-19(7-9-20)26-23-14-15-34-28(23)24-16-22(12-13-25(24)29-26)35(32,33)30-21-10-4-18(3)5-11-21/h4-13,16-17,23,26,28-30H,14-15H2,1-3H3/t23-,26-,28+/m0/s1

AuxInfo 1/0/N:26,27,25,5,6,3,4,1,2,8,9,10,7,20,21,11,28,15,13,12,17,18,24,14,16,22,19,23,29,30,31,32,33,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(32,33)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;s1d2;s3d4;s11;s5d6;s7d14;s8d9;s10d11;s12;;s20;s13;s14;s20s22s23;s15;;;s19s26s27;s16s22;s17;d19;;;s21s23;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;-2.6119,5.261,0;.8679,-.4978,0;-.874,4.2608,0;-2.609,4.2558,0;;.8679,1.5134,0;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;5.1017,-4.4716,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;5.2245,-5.8805,0;3.8156,-6.0033,0;4.4587,-5.2374,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.0864,-4.6455,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;-3.0452,5.5103,0;.8677,-.9978,0;-.4395,4.0133,0;-3.042,4.0058,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;4.903,-6.2634,0;5.546,-5.4975,0;5.6074,-6.202,0;4.1986,-6.3248,0;3.4327,-5.6818,0;3.4941,-6.3862,0;4.0757,-4.9159,0;2.6037,-.9989,0;-2.1672,1.7493,0;

Duplicates CHEMBL5188799_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188799_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188799_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188799_s0.sdf

Formula	C₂₈H₃₀N₂O₄S
MW	490.62
InChIKey	NMLWYKMCYCUUHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	7.1707
PSA	92.88
MR	141.302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.96406
PM7_Total_Energy_ev	-5574.14952
PM7_Electronic_Energy_ev	-52885.50417
PM7_Dipole_Debye	9.6866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	467.98
PM7_COSMO_Volue_cubic_ang	596.08
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.0342227461948745
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-4-[4-(2-methylpropanoyl)phenyl]-~{N}-(p-tolyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1cc(ccc1C(=O)C(C)C)C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](N2)c1ccc(cc1)C(=O)C(C)C
InChI	1/C28H30N2O4S/c1-17(2)27(31)20-8-6-19(7-9-20)26-23-14-15-34-28(23)24-16-22(12-13-25(24)29-26)35(32,33)30-21-10-4-18(3)5-11-21/h4-13,16-17,23,26,28-30H,14-15H2,1-3H3
InChI_3D	1S/C28H30N2O4S/c1-17(2)27(31)20-8-6-19(7-9-20)26-23-14-15-34-28(23)24-16-22(12-13-25(24)29-26)35(32,33)30-21-10-4-18(3)5-11-21/h4-13,16-17,23,26,28-30H,14-15H2,1-3H3/t23-,26-,28+/m0/s1
AuxInfo	1/0/N:26,27,25,5,6,3,4,1,2,8,9,10,7,20,21,11,28,15,13,12,17,18,24,14,16,22,19,23,29,30,31,32,33,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(32,33)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;s1d2;s3d4;s11;s5d6;s7d14;s8d9;s10d11;s12;;s20;s13;s14;s20s22s23;s15;;;s19s26s27;s16s22;s17;d19;;;s21s23;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;-2.6119,5.261,0;.8679,-.4978,0;-.874,4.2608,0;-2.609,4.2558,0;;.8679,1.5134,0;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;5.1017,-4.4716,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;5.2245,-5.8805,0;3.8156,-6.0033,0;4.4587,-5.2374,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.0864,-4.6455,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;-3.0452,5.5103,0;.8677,-.9978,0;-.4395,4.0133,0;-3.042,4.0058,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;4.903,-6.2634,0;5.546,-5.4975,0;5.6074,-6.202,0;4.1986,-6.3248,0;3.4327,-5.6818,0;3.4941,-6.3862,0;4.0757,-4.9159,0;2.6037,-.9989,0;-2.1672,1.7493,0;
Duplicates	CHEMBL5188799_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188799_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188799_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188799_s0.sdf