CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101989 (2139)

Formula C₂₇H₃₁NO₄S

MW 465.61

InChIKey DLRZTTZNKCCAQO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 7.0195

PSA 80.85

MR 132.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.78363

PM7_Total_Energy_ev -5278.9967

PM7_Electronic_Energy_ev -52455.78939

PM7_Dipole_Debye 5.57726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 432.58

PM7_COSMO_Volue_cubic_ang 588.23

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.5261209713024284

OPENEYE_Name (2,6-diisopropylphenyl) 2-(benzhydrylamino)-2-oxo-ethanesulfonate

SMILES c1ccc(cc1)C(c2ccccc2)NC(=O)CS(=O)(=O)Oc3c(cccc3C(C)C)C(C)C

Canonical_SMILES O=C(CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)NC(c1ccccc1)c1ccccc1

InChI 1/C27H31NO4S/c1-19(2)23-16-11-17-24(20(3)4)27(23)32-33(30,31)18-25(29)28-26(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,26H,18H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H31NO4S/c1-19(2)23-16-11-17-24(20(3)4)27(23)32-33(30,31)18-25(29)28-26(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,26H,18H2,1-4H3,(H,28,29)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,24,26,27,14,15,16,17,19,25,18,28,29,30,31,32,33/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(19,20)(21,22)(23,24)(30,31)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;;s19;s14s15;s16s20s21;s17s22s23;s19s25;d19;;;s18;s24d30d31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;6.3802,-.3622,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;5.3802,-.3651,0;6.8827,.5024,0;0,2.0104,0;0,5.5104,0;4.8776,.5054,0;6.3801,1.3729,0;5.375,1.3788,0;1.5,2.8944,0;3.8805,-.4975,0;2.8776,.4995,0;8.1241,2.3833,0;6.3951,3.3884,0;2.5,2.8944,0;0,3.7604,0;3.8776,.5024,0;7.2596,2.8859,0;1,3.7604,0;1,2.0283,0;3.5,3.8944,0;3.5,1.8944,0;4.5,2.8944,0;3.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;6.6302,-.7952,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;5.1308,-.7985,0;7.3827,.5016,0;4.3805,-.4961,0;3.3805,-.499,0;3.882,-.9975,0;2.8791,-.0005,0;2.8761,.9995,0;2.3776,.498,0;7.8729,1.951,0;8.3754,2.8156,0;8.5564,2.132,0;6.6463,3.8207,0;6.1438,2.9561,0;5.9628,3.6397,0;2.5,3.3944,0;2.5,2.3944,0;-.5,3.7604,0;3.8761,1.0024,0;7.5109,3.3181,0;1.25,4.1934,0;

Duplicates CHEMBL101989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101989.sdf

Formula	C₂₇H₃₁NO₄S
MW	465.61
InChIKey	DLRZTTZNKCCAQO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	7.0195
PSA	80.85
MR	132.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.78363
PM7_Total_Energy_ev	-5278.9967
PM7_Electronic_Energy_ev	-52455.78939
PM7_Dipole_Debye	5.57726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	432.58
PM7_COSMO_Volue_cubic_ang	588.23
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.5261209713024284
OPENEYE_Name	(2,6-diisopropylphenyl) 2-(benzhydrylamino)-2-oxo-ethanesulfonate
SMILES	c1ccc(cc1)C(c2ccccc2)NC(=O)CS(=O)(=O)Oc3c(cccc3C(C)C)C(C)C
Canonical_SMILES	O=C(CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)NC(c1ccccc1)c1ccccc1
InChI	1/C27H31NO4S/c1-19(2)23-16-11-17-24(20(3)4)27(23)32-33(30,31)18-25(29)28-26(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,26H,18H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H31NO4S/c1-19(2)23-16-11-17-24(20(3)4)27(23)32-33(30,31)18-25(29)28-26(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,26H,18H2,1-4H3,(H,28,29)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,24,26,27,14,15,16,17,19,25,18,28,29,30,31,32,33/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(19,20)(21,22)(23,24)(30,31)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;;s19;s14s15;s16s20s21;s17s22s23;s19s25;d19;;;s18;s24d30d31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;6.3802,-.3622,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;5.3802,-.3651,0;6.8827,.5024,0;0,2.0104,0;0,5.5104,0;4.8776,.5054,0;6.3801,1.3729,0;5.375,1.3788,0;1.5,2.8944,0;3.8805,-.4975,0;2.8776,.4995,0;8.1241,2.3833,0;6.3951,3.3884,0;2.5,2.8944,0;0,3.7604,0;3.8776,.5024,0;7.2596,2.8859,0;1,3.7604,0;1,2.0283,0;3.5,3.8944,0;3.5,1.8944,0;4.5,2.8944,0;3.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;6.6302,-.7952,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;5.1308,-.7985,0;7.3827,.5016,0;4.3805,-.4961,0;3.3805,-.499,0;3.882,-.9975,0;2.8791,-.0005,0;2.8761,.9995,0;2.3776,.498,0;7.8729,1.951,0;8.3754,2.8156,0;8.5564,2.132,0;6.6463,3.8207,0;6.1438,2.9561,0;5.9628,3.6397,0;2.5,3.3944,0;2.5,2.3944,0;-.5,3.7604,0;3.8761,1.0024,0;7.5109,3.3181,0;1.25,4.1934,0;
Duplicates	CHEMBL101989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101989.sdf