CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193061_p0 (2535522)

Formula C₂₃H₃₇NO₄S

MW 423.61

InChIKey NBNVNDUNGHSFPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.0157

PSA 83.06

MR 122.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.52871

PM7_Total_Energy_ev -4869.06602

PM7_Electronic_Energy_ev -37917.53037

PM7_Dipole_Debye 2.70713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 497.68

PM7_COSMO_Volue_cubic_ang 548.74

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.674653743632271

OPENEYE_Name 12-(benzenesulfonyl)-1-[(1~{R},2~{R})-2-(hydroxymethyl)pyrrolidin-1-yl]dodecan-2-one

SMILES c1ccc(cc1)S(=O)(=O)CCCCCCCCCCC(=O)CN2CCCC2CO

Canonical_SMILES OC[C@H]1CCCN1CC(=O)CCCCCCCCCCS(=O)(=O)c1ccccc1

InChI 1/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2

InChI_3D 1S/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2/t21-/m1/s1

AuxInfo 1/0/N:18,19,17,20,16,21,1,15,2,3,22,8,9,12,4,5,10,23,13,14,11,7,6,24,28,25,26,27,29/E:(9,10)(15,16)(27,28)/CRV:29.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7;s7;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s10s11s13;d7;;;s14;s6s23d26d27;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-11.6475,11.2792,0;-11.6488,10.2792,0;-10.7836,11.7831,0;-10.7775,9.7779,0;-9.9123,11.2818,0;-9.9049,10.2767,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3702,4.7913,0;.4981,3.2926,0;1.8142,1.8173,0;-1.237,5.2899,0;-2.1038,5.7886,0;-2.9706,6.2873,0;-3.8373,6.786,0;-4.7041,7.2846,0;-5.5709,7.7833,0;-6.4377,8.282,0;-7.3045,8.7807,0;-8.1713,9.2794,0;.5008,1.5426,0;1.3619,4.7939,0;-9.5368,8.9112,0;-8.5394,10.6448,0;2.3151,2.6828,0;-9.0381,9.778,0;-12.0809,11.5286,0;-12.0818,10.0292,0;-10.7851,12.2831,0;-10.7783,9.2779,0;-9.4805,11.5338,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1209,5.2247,0;-.6195,4.3579,0;.9981,3.2934,0;-.0019,3.2918,0;1.3815,2.0678,0;2.247,1.5668,0;-.9876,5.7233,0;-1.4863,4.8566,0;-1.8544,6.222,0;-2.3531,5.3552,0;-2.7212,6.7207,0;-3.2199,5.8539,0;-3.588,7.2194,0;-4.0867,6.3526,0;-4.4548,7.718,0;-4.9535,6.8513,0;-5.3216,8.2167,0;-5.8203,7.3499,0;-6.1884,8.7154,0;-6.6871,7.8486,0;-7.0552,9.2141,0;-7.5538,8.3473,0;-7.922,9.7127,0;-8.4206,8.846,0;2.0656,3.1161,0;

Duplicates CHEMBL5193061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p0.sdf

Formula	C₂₃H₃₇NO₄S
MW	423.61
InChIKey	NBNVNDUNGHSFPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.0157
PSA	83.06
MR	122.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.52871
PM7_Total_Energy_ev	-4869.06602
PM7_Electronic_Energy_ev	-37917.53037
PM7_Dipole_Debye	2.70713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	497.68
PM7_COSMO_Volue_cubic_ang	548.74
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.674653743632271
OPENEYE_Name	12-(benzenesulfonyl)-1-[(1~{R},2~{R})-2-(hydroxymethyl)pyrrolidin-1-yl]dodecan-2-one
SMILES	c1ccc(cc1)S(=O)(=O)CCCCCCCCCCC(=O)CN2CCCC2CO
Canonical_SMILES	OC[C@H]1CCCN1CC(=O)CCCCCCCCCCS(=O)(=O)c1ccccc1
InChI	1/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2
InChI_3D	1S/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2/t21-/m1/s1
AuxInfo	1/0/N:18,19,17,20,16,21,1,15,2,3,22,8,9,12,4,5,10,23,13,14,11,7,6,24,28,25,26,27,29/E:(9,10)(15,16)(27,28)/CRV:29.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7;s7;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s10s11s13;d7;;;s14;s6s23d26d27;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-11.6475,11.2792,0;-11.6488,10.2792,0;-10.7836,11.7831,0;-10.7775,9.7779,0;-9.9123,11.2818,0;-9.9049,10.2767,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3702,4.7913,0;.4981,3.2926,0;1.8142,1.8173,0;-1.237,5.2899,0;-2.1038,5.7886,0;-2.9706,6.2873,0;-3.8373,6.786,0;-4.7041,7.2846,0;-5.5709,7.7833,0;-6.4377,8.282,0;-7.3045,8.7807,0;-8.1713,9.2794,0;.5008,1.5426,0;1.3619,4.7939,0;-9.5368,8.9112,0;-8.5394,10.6448,0;2.3151,2.6828,0;-9.0381,9.778,0;-12.0809,11.5286,0;-12.0818,10.0292,0;-10.7851,12.2831,0;-10.7783,9.2779,0;-9.4805,11.5338,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1209,5.2247,0;-.6195,4.3579,0;.9981,3.2934,0;-.0019,3.2918,0;1.3815,2.0678,0;2.247,1.5668,0;-.9876,5.7233,0;-1.4863,4.8566,0;-1.8544,6.222,0;-2.3531,5.3552,0;-2.7212,6.7207,0;-3.2199,5.8539,0;-3.588,7.2194,0;-4.0867,6.3526,0;-4.4548,7.718,0;-4.9535,6.8513,0;-5.3216,8.2167,0;-5.8203,7.3499,0;-6.1884,8.7154,0;-6.6871,7.8486,0;-7.0552,9.2141,0;-7.5538,8.3473,0;-7.922,9.7127,0;-8.4206,8.846,0;2.0656,3.1161,0;
Duplicates	CHEMBL5193061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p0.sdf