CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187294_s0 (2529187)

Formula C₂₇H₂₈N₂O₄S

MW 476.59

InChIKey KCUMAXONMYVHRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

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 4.31

logP 6.843

PSA 92.88

MR 136.654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.75591

PM7_Total_Energy_ev -5424.3286

PM7_Electronic_Energy_ev -53318.61047

PM7_Dipole_Debye 12.86462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 425.06

PM7_COSMO_Volue_cubic_ang 577.61

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.9834519989479222

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

SMILES c1cc(cc(c1)C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C)C(=O)C

Canonical_SMILES CC(=O)c1cccc(c1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)C

InChI 1/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3

InChI_3D 1S/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3/t23-,26+,27+/m0/s1

AuxInfo 1/0/N:25,26,27,1,2,3,4,6,7,5,20,21,10,8,9,14,15,19,11,12,17,18,24,13,16,22,23,28,29,30,31,32,33,34/E:(31,32)/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;s2d8;d3s8;s9;s4;s10d14;s5d13;s6d10;s7d9;s11;;s20;s12;s13;s20s22s23;s14;s15;s19;s16s22;s17;d19;;;s21s23;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;/rC:3.7746,-3.3607,0;4.7599,-3.5318,0;3.4311,-2.416,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;5.0616,-1.8231,0;.8679,1.5134,0;-2.609,4.2558,0;5.4052,-2.7678,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;6.3897,-2.9431,0;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;-3.4786,5.7597,0;7.0338,-2.1782,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.7301,-3.8834,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;3.4537,-3.7441,0;4.9308,-4.0017,0;2.9385,-2.3305,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;5.3843,-1.4411,0;.8679,2.0134,0;-3.042,4.0058,0;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;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;6.6513,-1.8562,0;7.4162,-2.5003,0;7.3558,-1.7957,0;2.6037,-.9989,0;-2.1672,1.7493,0;

Duplicates CHEMBL5187294_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187294_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187294_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187294_s0.sdf

Formula	C₂₇H₂₈N₂O₄S
MW	476.59
InChIKey	KCUMAXONMYVHRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
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	4.31
logP	6.843
PSA	92.88
MR	136.654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.75591
PM7_Total_Energy_ev	-5424.3286
PM7_Electronic_Energy_ev	-53318.61047
PM7_Dipole_Debye	12.86462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	425.06
PM7_COSMO_Volue_cubic_ang	577.61
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.9834519989479222
OPENEYE_Name	(3~{a}~{S},4~{S},9~{b}~{R})-4-(3-acetylphenyl)-~{N}-(3,4-dimethylphenyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1cc(cc(c1)C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C)C(=O)C
Canonical_SMILES	CC(=O)c1cccc(c1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)C
InChI	1/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3
InChI_3D	1S/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3/t23-,26+,27+/m0/s1
AuxInfo	1/0/N:25,26,27,1,2,3,4,6,7,5,20,21,10,8,9,14,15,19,11,12,17,18,24,13,16,22,23,28,29,30,31,32,33,34/E:(31,32)/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;s2d8;d3s8;s9;s4;s10d14;s5d13;s6d10;s7d9;s11;;s20;s12;s13;s20s22s23;s14;s15;s19;s16s22;s17;d19;;;s21s23;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;/rC:3.7746,-3.3607,0;4.7599,-3.5318,0;3.4311,-2.416,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;5.0616,-1.8231,0;.8679,1.5134,0;-2.609,4.2558,0;5.4052,-2.7678,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;6.3897,-2.9431,0;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;-3.4786,5.7597,0;7.0338,-2.1782,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.7301,-3.8834,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;3.4537,-3.7441,0;4.9308,-4.0017,0;2.9385,-2.3305,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;5.3843,-1.4411,0;.8679,2.0134,0;-3.042,4.0058,0;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;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;6.6513,-1.8562,0;7.4162,-2.5003,0;7.3558,-1.7957,0;2.6037,-.9989,0;-2.1672,1.7493,0;
Duplicates	CHEMBL5187294_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187294_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187294_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187294_s0.sdf