CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101132_p0 (1206)

Formula C₂₇H₃₃N₅O₆S

MW 555.65

InChIKey AXGGLNIULOYTOM-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.87

logP 4.417

PSA 161.5

MR 151.205

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.83061

PM7_Total_Energy_ev -6640.30216

PM7_Electronic_Energy_ev -59844.14697

PM7_Dipole_Debye 13.36911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 557.24

PM7_COSMO_Volue_cubic_ang 651.65

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.6838600817786866

OPENEYE_Name 1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-(2-pyridyl)urea

SMILES c1ccnc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccn1

InChI 1/C27H33N5O6S/c33-22-6-8-24(9-7-22)38-19-23(34)18-28-17-20-12-15-32(16-13-20)39(36,37)25-10-4-21(5-11-25)30-27(35)31-26-3-1-2-14-29-26/h1-11,14,20,23,28,33-34H,12-13,15-19H2,(H2,29,30,31,35)/f/h30-31H

InChI_3D 1S/C27H33N5O6S/c33-22-6-8-24(9-7-22)38-19-23(34)18-28-17-20-12-15-32(16-13-20)39(36,37)25-10-4-21(5-11-25)30-27(35)31-26-3-1-2-14-29-26/h1-11,14,20,23,28,33-34H,12-13,15-19H2,(H2,29,30,31,35)/t23-/m0/s1

AuxInfo 1/1/N:1,2,11,3,4,5,6,7,8,9,10,19,20,12,21,22,24,25,26,23,13,14,27,15,16,17,18,32,28,30,31,29,36,37,33,34,35,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(36,37)/F:m/E:m/CRV:39.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;;;;s19;s20;s19s20;s23;;;s25s26;d12s17;s21s22;s13s18;s17s18;s24s25;d18;;;s14;s27;s15s26;s16s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;s36;s37;/rC:;-.8675,.4975,0;1.7424,4.9976,0;3.4774,4.9925,0;-4.0161,14.439,0;-5.3496,13.329,0;-3.373,13.6665,0;-4.7065,12.5565,0;1.7453,6.0028,0;3.4803,5.9977,0;.8675,.4975,0;-.8675,1.5027,0;2.6084,4.4976,0;-5.0012,14.2664,0;-3.7149,12.7213,0;2.6143,6.508,0;.8675,1.5027,0;1.7379,3.0001,0;3.4922,10.0183,0;1.7572,10.0234,0;3.4892,9.0131,0;1.7542,9.0182,0;2.6262,10.5184,0;1.5065,11.8633,0;-.1187,12.4621,0;-2.0897,12.1225,0;-1.1042,12.2923,0;0,2.0104,0;2.6202,8.508,0;2.6054,3.4976,0;1.735,2.0001,0;.8668,12.6319,0;.8734,3.5027,0;1.6173,7.5109,0;3.6173,7.505,0;-5.6409,15.0349,0;-.9344,11.3068,0;-3.0752,11.9527,0;2.6173,7.508,0;0,-.5,0;-1.3001,.2469,0;1.309,4.7483,0;3.9093,4.7406,0;-3.844,14.9085,0;-5.8425,13.2448,0;-2.8806,13.7528,0;-4.8807,12.0878,0;1.3123,6.2528,0;3.9148,6.2452,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6637,10.488,0;3.9844,9.9305,0;1.2645,9.9385,0;1.5885,10.4941,0;3.9817,9.0994,0;3.6607,8.5434,0;1.58,8.5496,0;1.2623,9.1075,0;2.9483,10.9007,0;1.1223,11.5434,0;1.8908,12.1832,0;-.2036,12.9548,0;-.0338,11.9694,0;-2.0048,11.6298,0;-2.1746,12.6153,0;-1.1891,12.785,0;3.0377,3.2463,0;2.1673,1.7489,0;1.0396,13.1011,0;-6.1337,14.9501,0;-.4652,11.134,0;

Duplicates CHEMBL101132_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101132_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101132_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101132_p0.sdf

Formula	C₂₇H₃₃N₅O₆S
MW	555.65
InChIKey	AXGGLNIULOYTOM-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.87
logP	4.417
PSA	161.5
MR	151.205
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.83061
PM7_Total_Energy_ev	-6640.30216
PM7_Electronic_Energy_ev	-59844.14697
PM7_Dipole_Debye	13.36911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	557.24
PM7_COSMO_Volue_cubic_ang	651.65
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.6838600817786866
OPENEYE_Name	1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-(2-pyridyl)urea
SMILES	c1ccnc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccn1
InChI	1/C27H33N5O6S/c33-22-6-8-24(9-7-22)38-19-23(34)18-28-17-20-12-15-32(16-13-20)39(36,37)25-10-4-21(5-11-25)30-27(35)31-26-3-1-2-14-29-26/h1-11,14,20,23,28,33-34H,12-13,15-19H2,(H2,29,30,31,35)/f/h30-31H
InChI_3D	1S/C27H33N5O6S/c33-22-6-8-24(9-7-22)38-19-23(34)18-28-17-20-12-15-32(16-13-20)39(36,37)25-10-4-21(5-11-25)30-27(35)31-26-3-1-2-14-29-26/h1-11,14,20,23,28,33-34H,12-13,15-19H2,(H2,29,30,31,35)/t23-/m0/s1
AuxInfo	1/1/N:1,2,11,3,4,5,6,7,8,9,10,19,20,12,21,22,24,25,26,23,13,14,27,15,16,17,18,32,28,30,31,29,36,37,33,34,35,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(36,37)/F:m/E:m/CRV:39.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;;;;s19;s20;s19s20;s23;;;s25s26;d12s17;s21s22;s13s18;s17s18;s24s25;d18;;;s14;s27;s15s26;s16s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;s36;s37;/rC:;-.8675,.4975,0;1.7424,4.9976,0;3.4774,4.9925,0;-4.0161,14.439,0;-5.3496,13.329,0;-3.373,13.6665,0;-4.7065,12.5565,0;1.7453,6.0028,0;3.4803,5.9977,0;.8675,.4975,0;-.8675,1.5027,0;2.6084,4.4976,0;-5.0012,14.2664,0;-3.7149,12.7213,0;2.6143,6.508,0;.8675,1.5027,0;1.7379,3.0001,0;3.4922,10.0183,0;1.7572,10.0234,0;3.4892,9.0131,0;1.7542,9.0182,0;2.6262,10.5184,0;1.5065,11.8633,0;-.1187,12.4621,0;-2.0897,12.1225,0;-1.1042,12.2923,0;0,2.0104,0;2.6202,8.508,0;2.6054,3.4976,0;1.735,2.0001,0;.8668,12.6319,0;.8734,3.5027,0;1.6173,7.5109,0;3.6173,7.505,0;-5.6409,15.0349,0;-.9344,11.3068,0;-3.0752,11.9527,0;2.6173,7.508,0;0,-.5,0;-1.3001,.2469,0;1.309,4.7483,0;3.9093,4.7406,0;-3.844,14.9085,0;-5.8425,13.2448,0;-2.8806,13.7528,0;-4.8807,12.0878,0;1.3123,6.2528,0;3.9148,6.2452,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6637,10.488,0;3.9844,9.9305,0;1.2645,9.9385,0;1.5885,10.4941,0;3.9817,9.0994,0;3.6607,8.5434,0;1.58,8.5496,0;1.2623,9.1075,0;2.9483,10.9007,0;1.1223,11.5434,0;1.8908,12.1832,0;-.2036,12.9548,0;-.0338,11.9694,0;-2.0048,11.6298,0;-2.1746,12.6153,0;-1.1891,12.785,0;3.0377,3.2463,0;2.1673,1.7489,0;1.0396,13.1011,0;-6.1337,14.9501,0;-.4652,11.134,0;
Duplicates	CHEMBL101132_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101132_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101132_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101132_p0.sdf