CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191047_s0_p7 (2533319)

Formula C₂₇H₃₃N₃O₂S

MW 463.64

InChIKey IEFMRNLTUCWGOZ-ZWFUJUQANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

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 4.1

logP 4.6989

PSA 78.98

MR 142.683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.18487

PM7_Total_Energy_ev -5070.73452

PM7_Electronic_Energy_ev -48198.00039

PM7_Dipole_Debye 60.884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -6.716

PM7_COSMO_Area_square_ang 463.25

PM7_COSMO_Volue_cubic_ang 579.3

PM7_Electron_Affinity_ev 6.716

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 5.429

PM7_Global_Hardness_ev 2.7145

PM7_Global_Softness_ev 0.3683919690550746

PM7_Chemical_Potential_ev -9.4305

PM7_Electronigativity_ev 9.4305

PM7_Back_Donation_Energy_ev -0.678625

PM7_Electrophilicity_ev 16.381346518695892

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

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)N3c4ccc(cc4CC3)C5CC5[NH2+]CC6CC[NH2+]CC6

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1)c1ccc2c(c1)cccc2

InChI 1/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2/p+2/fC27H33N3O2S/h28-29H/q+2

InChI_3D 1S/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2/p+2/t25-,26+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,18,19,17,22,23,21,10,9,20,27,25,11,12,13,14,16,24,26,15,28,30,29,31,32,33/E:(9,10)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3s5;d4s9s11;s6d10;s10;s7d14;s8d9;s14;;;;s17;s18;s19;s13s20;s18s19;s20s24;s25;s22s23;s15s21;s26s27;;;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s30;s28;s30;/rC:5.2195,6.2918,0;5.8922,5.5442,0;4.2414,6.0812,0;5.5868,4.5862,0;2.9503,4.9208,0;0,1.0058,0;.868,1.5138,0;2.6381,3.9657,0;4.2977,3.4275,0;.868,-.4978,0;3.9283,5.1298,0;4.602,4.3831,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;-4.5442,1.2586,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;5.3735,6.7675,0;6.381,5.6495,0;3.907,6.453,0;5.9213,4.2145,0;2.6159,5.2925,0;-.4337,1.2545,0;.868,2.0138,0;2.149,3.8619,0;4.6331,3.0568,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;

Duplicates CHEMBL5191047_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p7.sdf

Formula	C₂₇H₃₃N₃O₂S
MW	463.64
InChIKey	IEFMRNLTUCWGOZ-ZWFUJUQANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
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	4.1
logP	4.6989
PSA	78.98
MR	142.683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.18487
PM7_Total_Energy_ev	-5070.73452
PM7_Electronic_Energy_ev	-48198.00039
PM7_Dipole_Debye	60.884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-6.716
PM7_COSMO_Area_square_ang	463.25
PM7_COSMO_Volue_cubic_ang	579.3
PM7_Electron_Affinity_ev	6.716
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	5.429
PM7_Global_Hardness_ev	2.7145
PM7_Global_Softness_ev	0.3683919690550746
PM7_Chemical_Potential_ev	-9.4305
PM7_Electronigativity_ev	9.4305
PM7_Back_Donation_Energy_ev	-0.678625
PM7_Electrophilicity_ev	16.381346518695892
OPENEYE_Name	[(1~{R},2~{S})-2-[(1~{S})-1-(2-naphthylsulfonyl)indolin-5-yl]cyclopropyl]-(piperidin-1-ium-4-ylmethyl)ammonium
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)N3c4ccc(cc4CC3)C5CC5[NH2+]CC6CC[NH2+]CC6
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1)c1ccc2c(c1)cccc2
InChI	1/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2/p+2/fC27H33N3O2S/h28-29H/q+2
InChI_3D	1S/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2/p+2/t25-,26+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,18,19,17,22,23,21,10,9,20,27,25,11,12,13,14,16,24,26,15,28,30,29,31,32,33/E:(9,10)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3s5;d4s9s11;s6d10;s10;s7d14;s8d9;s14;;;;s17;s18;s19;s13s20;s18s19;s20s24;s25;s22s23;s15s21;s26s27;;;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s30;s28;s30;/rC:5.2195,6.2918,0;5.8922,5.5442,0;4.2414,6.0812,0;5.5868,4.5862,0;2.9503,4.9208,0;0,1.0058,0;.868,1.5138,0;2.6381,3.9657,0;4.2977,3.4275,0;.868,-.4978,0;3.9283,5.1298,0;4.602,4.3831,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;-4.5442,1.2586,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;5.3735,6.7675,0;6.381,5.6495,0;3.907,6.453,0;5.9213,4.2145,0;2.6159,5.2925,0;-.4337,1.2545,0;.868,2.0138,0;2.149,3.8619,0;4.6331,3.0568,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;
Duplicates	CHEMBL5191047_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p7.sdf