CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191605_s0_p7 (2533942)

Formula C₂₄H₃₃N₃O₂S

MW 427.6

InChIKey BPIMLOAOSZMOIZ-UGASJJIQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.9358

PSA 78.98

MR 129.984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.28688

PM7_Total_Energy_ev -4702.9542

PM7_Electronic_Energy_ev -41884.30685

PM7_Dipole_Debye 57.20856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.528

PM7_LUMO_Energy_ev -6.205

PM7_COSMO_Area_square_ang 455.14

PM7_COSMO_Volue_cubic_ang 530.95

PM7_Electron_Affinity_ev 6.205

PM7_Ionization_Energy_ev 12.528

PM7_Energy_Gap_ev 6.323

PM7_Global_Hardness_ev 3.1615

PM7_Global_Softness_ev 0.3163055511624229

PM7_Chemical_Potential_ev -9.3665

PM7_Electronigativity_ev 9.3665

PM7_Back_Donation_Energy_ev -0.790375

PM7_Electrophilicity_ev 13.874952119247192

OPENEYE_Name [(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]-(2-piperidin-1-ium-4-ylethyl)ammonium

SMILES c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4[NH2+]CCC5CC[NH2+]CC5

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CCC1CC[NH2+]CC1)c1ccccc1

InChI 1/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2/p+2/fC24H33N3O2S/h25-26H/q+2

InChI_3D 1S/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2/p+2/t22-,23+/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,14,15,23,13,18,19,24,17,8,16,21,9,10,12,20,22,11,25,27,26,28,29,30/E:(2,3)(4,5)(8,9)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;s10;;;;s13;s14;s15;s9s16;s14s15;s16s20;s21;s23;s18s19;s11s17;s22s24;;;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;s25;s27;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-7.9151,2.7949,0;-6.2868,3.394,0;-2.4987,-1.053,0;3.2858,.5023,0;-8.2622,3.7383,0;-6.6339,4.3374,0;-1.5143,-.8772,0;-6.9292,2.6275,0;-2.1591,-.1104,0;-5.4114,1.7564,0;-4.5442,1.2586,0;-7.6234,4.5143,0;2.6938,1.3169,0;-3.6769,.7608,0;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;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.9124,2.2949,0;-8.4071,2.7059,0;-5.8545,3.6451,0;-5.9648,3.0115,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-8.6939,3.4859,0;-8.5865,4.1189,0;-6.6337,4.8374,0;-6.1417,4.4249,0;-1.3424,-1.3467,0;-7.0981,2.1569,0;-1.8384,.2732,0;-5.1625,2.19,0;-5.6603,1.3227,0;-4.2952,1.6922,0;-4.7931,.8249,0;-8.0578,4.7619,0;-3.9258,.3271,0;-7.4531,4.9844,0;-3.428,1.1944,0;

Duplicates CHEMBL5191605_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p7.sdf

Formula	C₂₄H₃₃N₃O₂S
MW	427.6
InChIKey	BPIMLOAOSZMOIZ-UGASJJIQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.9358
PSA	78.98
MR	129.984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.28688
PM7_Total_Energy_ev	-4702.9542
PM7_Electronic_Energy_ev	-41884.30685
PM7_Dipole_Debye	57.20856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.528
PM7_LUMO_Energy_ev	-6.205
PM7_COSMO_Area_square_ang	455.14
PM7_COSMO_Volue_cubic_ang	530.95
PM7_Electron_Affinity_ev	6.205
PM7_Ionization_Energy_ev	12.528
PM7_Energy_Gap_ev	6.323
PM7_Global_Hardness_ev	3.1615
PM7_Global_Softness_ev	0.3163055511624229
PM7_Chemical_Potential_ev	-9.3665
PM7_Electronigativity_ev	9.3665
PM7_Back_Donation_Energy_ev	-0.790375
PM7_Electrophilicity_ev	13.874952119247192
OPENEYE_Name	[(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]-(2-piperidin-1-ium-4-ylethyl)ammonium
SMILES	c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4[NH2+]CCC5CC[NH2+]CC5
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CCC1CC[NH2+]CC1)c1ccccc1
InChI	1/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2/p+2/fC24H33N3O2S/h25-26H/q+2
InChI_3D	1S/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2/p+2/t22-,23+/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,14,15,23,13,18,19,24,17,8,16,21,9,10,12,20,22,11,25,27,26,28,29,30/E:(2,3)(4,5)(8,9)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;s10;;;;s13;s14;s15;s9s16;s14s15;s16s20;s21;s23;s18s19;s11s17;s22s24;;;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;s25;s27;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-7.9151,2.7949,0;-6.2868,3.394,0;-2.4987,-1.053,0;3.2858,.5023,0;-8.2622,3.7383,0;-6.6339,4.3374,0;-1.5143,-.8772,0;-6.9292,2.6275,0;-2.1591,-.1104,0;-5.4114,1.7564,0;-4.5442,1.2586,0;-7.6234,4.5143,0;2.6938,1.3169,0;-3.6769,.7608,0;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;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.9124,2.2949,0;-8.4071,2.7059,0;-5.8545,3.6451,0;-5.9648,3.0115,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-8.6939,3.4859,0;-8.5865,4.1189,0;-6.6337,4.8374,0;-6.1417,4.4249,0;-1.3424,-1.3467,0;-7.0981,2.1569,0;-1.8384,.2732,0;-5.1625,2.19,0;-5.6603,1.3227,0;-4.2952,1.6922,0;-4.7931,.8249,0;-8.0578,4.7619,0;-3.9258,.3271,0;-7.4531,4.9844,0;-3.428,1.1944,0;
Duplicates	CHEMBL5191605_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p7.sdf