CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196822_s0_p7 (2539657)

Formula C₂₆H₃₀N₃O₂S

MW 448.6

InChIKey PNTZTLITXZHKSP-KUHHKVPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.2693

PSA 65.61

MR 134.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.66356

PM7_Total_Energy_ev -4916.43533

PM7_Electronic_Energy_ev -43408.9793

PM7_Dipole_Debye 23.22354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -3.354

PM7_COSMO_Area_square_ang 469.45

PM7_COSMO_Volue_cubic_ang 546.46

PM7_Electron_Affinity_ev 3.354

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -7.1275

PM7_Electronigativity_ev 7.1275

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 6.731317907777925

OPENEYE_Name [(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]-[[4-(dimethylamino)phenyl]methyl]ammonium

SMILES c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4[NH2+]Cc5ccc(cc5)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C[NH2+][C@@H]1C[C@H]1c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)C

InChI 1/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3/p+1/fC26H30N3O2S/h27H/q+1

InChI_3D 1S/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3/p+1/t24-,25+/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,10,11,5,6,4,8,9,7,19,21,12,20,26,15,13,14,17,18,22,23,16,28,29,27,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4d12;s12;s5d6;s7d14;s8d9;d10s11;s14;;s19;s13s20;s20s22;;;s15;s16s21;s23s26;s17s24s25;;;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-1.3872,-4.9399,0;.3478,-4.9393,0;.868,1.5138,0;-1.3868,-5.9451,0;.3482,-5.9445,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;-.5199,-4.4421,0;1.736,1.0058,0;-.5191,-6.4525,0;3.3118,3.219,0;2.6938,-.3125,0;-1.5075,-1.2678,0;3.2858,.5023,0;-.8653,-.5013,0;-.5209,-1.4421,0;-1.3846,-7.9528,0;.3474,-7.9522,0;-.5202,-3.4421,0;2.6938,1.3169,0;-.5206,-2.4421,0;-.5188,-7.4525,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-1.8199,-4.6894,0;.7804,-4.6885,0;.868,2.0138,0;-1.8205,-6.194,0;.782,-6.193,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-1.9406,-1.0179,0;-1.6785,-1.7376,0;3.6573,.8369,0;3.6574,.1677,0;-1.1871,-.1186,0;-.0286,-1.3547,0;-1.6348,-7.5199,0;-1.1345,-8.3857,0;-1.8175,-8.203,0;.0976,-8.3853,0;.5973,-7.5191,0;.7805,-8.202,0;-.0202,-3.4419,0;-1.0202,-3.4423,0;-1.0206,-2.4423,0;-.0206,-2.4419,0;

Duplicates CHEMBL5196822_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p7.sdf

Formula	C₂₆H₃₀N₃O₂S
MW	448.6
InChIKey	PNTZTLITXZHKSP-KUHHKVPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.2693
PSA	65.61
MR	134.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.66356
PM7_Total_Energy_ev	-4916.43533
PM7_Electronic_Energy_ev	-43408.9793
PM7_Dipole_Debye	23.22354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-3.354
PM7_COSMO_Area_square_ang	469.45
PM7_COSMO_Volue_cubic_ang	546.46
PM7_Electron_Affinity_ev	3.354
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-7.1275
PM7_Electronigativity_ev	7.1275
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	6.731317907777925
OPENEYE_Name	[(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]-[[4-(dimethylamino)phenyl]methyl]ammonium
SMILES	c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4[NH2+]Cc5ccc(cc5)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C[NH2+][C@@H]1C[C@H]1c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)C
InChI	1/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3/p+1/fC26H30N3O2S/h27H/q+1
InChI_3D	1S/C26H29N3O2S/c1-28(2)22-11-8-19(9-12-22)18-27-25-17-24(25)20-10-13-26-21(16-20)14-15-29(26)32(30,31)23-6-4-3-5-7-23/h3-13,16,24-25,27H,14-15,17-18H2,1-2H3/p+1/t24-,25+/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,10,11,5,6,4,8,9,7,19,21,12,20,26,15,13,14,17,18,22,23,16,28,29,27,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4d12;s12;s5d6;s7d14;s8d9;d10s11;s14;;s19;s13s20;s20s22;;;s15;s16s21;s23s26;s17s24s25;;;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-1.3872,-4.9399,0;.3478,-4.9393,0;.868,1.5138,0;-1.3868,-5.9451,0;.3482,-5.9445,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;-.5199,-4.4421,0;1.736,1.0058,0;-.5191,-6.4525,0;3.3118,3.219,0;2.6938,-.3125,0;-1.5075,-1.2678,0;3.2858,.5023,0;-.8653,-.5013,0;-.5209,-1.4421,0;-1.3846,-7.9528,0;.3474,-7.9522,0;-.5202,-3.4421,0;2.6938,1.3169,0;-.5206,-2.4421,0;-.5188,-7.4525,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-1.8199,-4.6894,0;.7804,-4.6885,0;.868,2.0138,0;-1.8205,-6.194,0;.782,-6.193,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-1.9406,-1.0179,0;-1.6785,-1.7376,0;3.6573,.8369,0;3.6574,.1677,0;-1.1871,-.1186,0;-.0286,-1.3547,0;-1.6348,-7.5199,0;-1.1345,-8.3857,0;-1.8175,-8.203,0;.0976,-8.3853,0;.5973,-7.5191,0;.7805,-8.202,0;-.0202,-3.4419,0;-1.0202,-3.4423,0;-1.0206,-2.4423,0;-.0206,-2.4419,0;
Duplicates	CHEMBL5196822_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196822_s0_p7.sdf