CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193414_p0 (2535910)

Formula C₂₉H₃₂ClN₃O₃S

MW 538.1

InChIKey RYGGMVPUQGOARO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 5.9949

PSA 78.1

MR 154.565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.15878

PM7_Total_Energy_ev -5881.87412

PM7_Electronic_Energy_ev -54947.01731

PM7_Dipole_Debye 5.31786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 534.91

PM7_COSMO_Volue_cubic_ang 631.47

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.1408782608695653

OPENEYE_Name 4-(4-chlorophenyl)sulfonyl-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]benzamide

SMILES c1cc(ccc1C(=O)NC2Cc3c(c(ccc3N4CCN(CC4)C)C)CC2)S(=O)(=O)c5ccc(cc5)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl)C

InChI 1/C29H32ClN3O3S/c1-20-3-14-28(33-17-15-32(2)16-18-33)27-19-23(8-13-26(20)27)31-29(34)21-4-9-24(10-5-21)37(35,36)25-11-6-22(30)7-12-25/h3-7,9-12,14,23H,8,13,15-19H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C29H32ClN3O3S/c1-20-3-14-28(33-17-15-32(2)16-18-33)27-19-23(8-13-26(20)27)31-29(34)21-4-9-24(10-5-21)37(35,36)25-11-6-22(30)7-12-25/h3-7,9-12,14,23H,8,13,15-19H2,1-2H3,(H,31,34)/t23-/m0/s1

AuxInfo 1/1/N:28,29,3,1,2,9,10,22,5,6,7,8,20,4,25,26,23,24,21,14,11,18,27,16,17,12,13,15,19,37,32,31,30,33,34,35,36/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(35,36)/F:m/E:m/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s8;s1d2;;s12;s3d12;s4d13;s5d6;s7d8;s9d10;s11;s12;s13;s20;;;s23;s24;s21s22;s14;;s15s23s24;s25s26s29;s19s27;d19;;;s16s17d34d35;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s32;/rC:6.3839,.1752,0;4.7536,.7687,0;-.0005,-3.7611,0;-.0005,-2.7554,0;6.7278,1.1197,0;5.0975,1.7133,0;7.7558,3.9436,0;6.1255,4.5372,0;8.0997,4.8882,0;6.4694,5.4817,0;5.3986,.0045,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;.8674,-2.2476,0;6.0863,1.8936,0;6.7705,3.7729,0;7.4582,5.662,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;7.368,2.4912,0;5.4887,3.1753,0;6.4284,2.8332,0;7.8003,6.6017,0;6.7047,-.2083,0;4.2613,.6812,0;-.4332,-4.0117,0;-.4342,-2.5067,0;7.2204,1.2051,0;4.775,2.0954,0;8.0766,3.5601,0;5.6332,4.4497,0;8.5924,4.9735,0;6.1469,5.8638,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.7503,-.7257,0;

Duplicates CHEMBL5193414_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193414_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193414_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193414_p0.sdf

Formula	C₂₉H₃₂ClN₃O₃S
MW	538.1
InChIKey	RYGGMVPUQGOARO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	5.9949
PSA	78.1
MR	154.565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.15878
PM7_Total_Energy_ev	-5881.87412
PM7_Electronic_Energy_ev	-54947.01731
PM7_Dipole_Debye	5.31786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	534.91
PM7_COSMO_Volue_cubic_ang	631.47
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.1408782608695653
OPENEYE_Name	4-(4-chlorophenyl)sulfonyl-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]benzamide
SMILES	c1cc(ccc1C(=O)NC2Cc3c(c(ccc3N4CCN(CC4)C)C)CC2)S(=O)(=O)c5ccc(cc5)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl)C
InChI	1/C29H32ClN3O3S/c1-20-3-14-28(33-17-15-32(2)16-18-33)27-19-23(8-13-26(20)27)31-29(34)21-4-9-24(10-5-21)37(35,36)25-11-6-22(30)7-12-25/h3-7,9-12,14,23H,8,13,15-19H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C29H32ClN3O3S/c1-20-3-14-28(33-17-15-32(2)16-18-33)27-19-23(8-13-26(20)27)31-29(34)21-4-9-24(10-5-21)37(35,36)25-11-6-22(30)7-12-25/h3-7,9-12,14,23H,8,13,15-19H2,1-2H3,(H,31,34)/t23-/m0/s1
AuxInfo	1/1/N:28,29,3,1,2,9,10,22,5,6,7,8,20,4,25,26,23,24,21,14,11,18,27,16,17,12,13,15,19,37,32,31,30,33,34,35,36/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(35,36)/F:m/E:m/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s8;s1d2;;s12;s3d12;s4d13;s5d6;s7d8;s9d10;s11;s12;s13;s20;;;s23;s24;s21s22;s14;;s15s23s24;s25s26s29;s19s27;d19;;;s16s17d34d35;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s32;/rC:6.3839,.1752,0;4.7536,.7687,0;-.0005,-3.7611,0;-.0005,-2.7554,0;6.7278,1.1197,0;5.0975,1.7133,0;7.7558,3.9436,0;6.1255,4.5372,0;8.0997,4.8882,0;6.4694,5.4817,0;5.3986,.0045,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;.8674,-2.2476,0;6.0863,1.8936,0;6.7705,3.7729,0;7.4582,5.662,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;7.368,2.4912,0;5.4887,3.1753,0;6.4284,2.8332,0;7.8003,6.6017,0;6.7047,-.2083,0;4.2613,.6812,0;-.4332,-4.0117,0;-.4342,-2.5067,0;7.2204,1.2051,0;4.775,2.0954,0;8.0766,3.5601,0;5.6332,4.4497,0;8.5924,4.9735,0;6.1469,5.8638,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.7503,-.7257,0;
Duplicates	CHEMBL5193414_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193414_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193414_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193414_p0.sdf