CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186342_s0_p7 (2528190)

Formula C₂₇H₃₀N₃O₄S

MW 492.61

InChIKey OKVRDTPHKGOOCZ-HBUPBPNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 6.543

PSA 109.49

MR 144.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.01008

PM7_Total_Energy_ev -5631.2764

PM7_Electronic_Energy_ev -55483.77123

PM7_Dipole_Debye 11.28992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.232

PM7_LUMO_Energy_ev -3.743

PM7_COSMO_Area_square_ang 449.65

PM7_COSMO_Volue_cubic_ang 594.91

PM7_Electron_Affinity_ev 3.743

PM7_Ionization_Energy_ev 11.232

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -7.4875

PM7_Electronigativity_ev 7.4875

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 7.486000300440646

OPENEYE_Name methyl 4-[(3~{a}~{S},4~{S},9~{b}~{R})-8-[(3,4-dimethylphenyl)sulfamoyl]-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-pyrrolo[3,2-c]quinolin-1-ium-4-yl]benzoate

SMILES c1cc(ccc1C(=O)OC)C2C3CC[NH2+]C3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C

Canonical_SMILES COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CC[NH2+]2)S(=O)(=O)Nc1ccc(c(c1)C)C

InChI 1/C27H29N3O4S/c1-16-4-9-20(14-17(16)2)30-35(32,33)21-10-11-24-23(15-21)26-22(12-13-28-26)25(29-24)18-5-7-19(8-6-18)27(31)34-3/h4-11,14-15,22,25-26,28-30H,12-13H2,1-3H3/p+1/fC27H30N3O4S/h28H/q+1

InChI_3D 1S/C27H29N3O4S/c1-16-4-9-20(14-17(16)2)30-35(32,33)21-10-11-24-23(15-21)26-22(12-13-28-26)25(29-24)18-5-7-19(8-6-18)27(31)34-3/h4-11,14-15,22,25-26,28-30H,12-13H2,1-3H3/p+1/t22-,25+,26+/m0/s1

AuxInfo 1/1/N:25,26,27,5,3,4,1,2,7,8,6,20,21,10,9,14,15,12,11,17,18,24,13,16,22,23,19,29,28,30,31,32,33,34,35/E:(5,6)(7,8)(32,33)/F:m/E:m/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;s12;s13;s20s22s23;s14;s15;;s16s22;s21s23;s17;d19;;;s19s27;s18s30d32d33;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;s30;s29;/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;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;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;5.358,-5.1764,0;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;6.9857,-4.5845,0;2.6038,-.4989,0;2.814,2.4976,0;-1.7349,2.0006,0;4.715,-5.9423,0;-1.365,.6356,0;-.37,2.3706,0;6.3427,-5.3504,0;-.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;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.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;2.6019,1.0124,0;3.422,1.5028,0;-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;7.3687,-4.906,0;6.6028,-4.263,0;7.3072,-4.2016,0;2.6037,-.9989,0;2.3169,2.5515,0;-2.1672,1.7493,0;2.8156,2.9976,0;

Duplicates CHEMBL5186342_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186342_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186342_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186342_s0_p7.sdf

Formula	C₂₇H₃₀N₃O₄S
MW	492.61
InChIKey	OKVRDTPHKGOOCZ-HBUPBPNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	6.543
PSA	109.49
MR	144.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.01008
PM7_Total_Energy_ev	-5631.2764
PM7_Electronic_Energy_ev	-55483.77123
PM7_Dipole_Debye	11.28992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.232
PM7_LUMO_Energy_ev	-3.743
PM7_COSMO_Area_square_ang	449.65
PM7_COSMO_Volue_cubic_ang	594.91
PM7_Electron_Affinity_ev	3.743
PM7_Ionization_Energy_ev	11.232
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-7.4875
PM7_Electronigativity_ev	7.4875
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	7.486000300440646
OPENEYE_Name	methyl 4-[(3~{a}~{S},4~{S},9~{b}~{R})-8-[(3,4-dimethylphenyl)sulfamoyl]-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-pyrrolo[3,2-c]quinolin-1-ium-4-yl]benzoate
SMILES	c1cc(ccc1C(=O)OC)C2C3CC[NH2+]C3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C
Canonical_SMILES	COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CC[NH2+]2)S(=O)(=O)Nc1ccc(c(c1)C)C
InChI	1/C27H29N3O4S/c1-16-4-9-20(14-17(16)2)30-35(32,33)21-10-11-24-23(15-21)26-22(12-13-28-26)25(29-24)18-5-7-19(8-6-18)27(31)34-3/h4-11,14-15,22,25-26,28-30H,12-13H2,1-3H3/p+1/fC27H30N3O4S/h28H/q+1
InChI_3D	1S/C27H29N3O4S/c1-16-4-9-20(14-17(16)2)30-35(32,33)21-10-11-24-23(15-21)26-22(12-13-28-26)25(29-24)18-5-7-19(8-6-18)27(31)34-3/h4-11,14-15,22,25-26,28-30H,12-13H2,1-3H3/p+1/t22-,25+,26+/m0/s1
AuxInfo	1/1/N:25,26,27,5,3,4,1,2,7,8,6,20,21,10,9,14,15,12,11,17,18,24,13,16,22,23,19,29,28,30,31,32,33,34,35/E:(5,6)(7,8)(32,33)/F:m/E:m/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;s12;s13;s20s22s23;s14;s15;;s16s22;s21s23;s17;d19;;;s19s27;s18s30d32d33;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;s30;s29;/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;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;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;5.358,-5.1764,0;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;6.9857,-4.5845,0;2.6038,-.4989,0;2.814,2.4976,0;-1.7349,2.0006,0;4.715,-5.9423,0;-1.365,.6356,0;-.37,2.3706,0;6.3427,-5.3504,0;-.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;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.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;2.6019,1.0124,0;3.422,1.5028,0;-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;7.3687,-4.906,0;6.6028,-4.263,0;7.3072,-4.2016,0;2.6037,-.9989,0;2.3169,2.5515,0;-2.1672,1.7493,0;2.8156,2.9976,0;
Duplicates	CHEMBL5186342_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186342_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186342_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186342_s0_p7.sdf