CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101095 (1165)

Formula C₂₄H₂₅NO₃S

MW 407.53

InChIKey NBFGJKZQMXZEEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 6.1236

PSA 54.99

MR 120.321

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.17386

PM7_Total_Energy_ev -4532.29842

PM7_Electronic_Energy_ev -38324.61538

PM7_Dipole_Debye 5.54733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 424.26

PM7_COSMO_Volue_cubic_ang 493.39

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 2.3515348229342328

OPENEYE_Name (2~{R},3~{R},4~{S})-3-(4-methoxyphenyl)-2-phenyl-4-(3-phenylpropyl)thiazetidine 1,1-dioxide

SMILES c1ccc(cc1)CCCC2C(N(S2(=O)=O)c3ccccc3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1[C@H](CCCc2ccccc2)S(=O)(=O)N1c1ccccc1

InChI 1/C24H25NO3S/c1-28-22-17-15-20(16-18-22)24-23(14-8-11-19-9-4-2-5-10-19)29(26,27)25(24)21-12-6-3-7-13-21/h2-7,9-10,12-13,15-18,23-24H,8,11,14H2,1H3

InChI_3D 1S/C24H25NO3S/c1-28-22-17-15-20(16-18-22)24-23(14-8-11-19-9-4-2-5-10-19)29(26,27)25(24)21-12-6-3-7-13-21/h2-7,9-10,12-13,15-18,23-24H,8,11,14H2,1H3/t23-,24+/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,24,9,10,22,11,12,23,7,8,13,14,16,15,17,18,20,19,25,26,27,28,29/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)(26,27)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;s19;;s16;s20;s22s23;s17s19;;;s18s21;s20s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-6.7552,1.0344,0;3.6453,-2.6776,0;-6.2533,1.8993,0;-6.2621,.1644,0;2.6788,-2.9343,0;3.9119,-1.7138,0;-.8751,-1.4931,0;.8599,-1.5019,0;-5.2481,1.8942,0;-5.257,.1592,0;1.9716,-2.2199,0;3.2047,-.9994,0;-.8803,-2.4982,0;.8547,-2.5071,0;-.0051,-1,0;-4.7448,1.0241,0;2.231,-1.2488,0;-.0154,-3.0104,0;;.0051,.9999,0;-.889,-4.5059,0;-3.7449,1.019,0;-1.7449,1.0088,0;-2.7449,1.0139,0;.9999,-.0051,0;1.0101,1.9948,0;2.005,.9897,0;-.0205,-4.0103,0;1.005,.9948,0;-7.2552,1.0369,0;3.9971,-3.033,0;-6.5017,2.3333,0;-6.515,-.267,0;2.5476,-3.4168,0;4.3957,-1.5875,0;-1.3065,-1.2402,0;1.2938,-1.2535,0;-4.9972,2.3267,0;-5.0105,-.2758,0;1.4884,-2.3483,0;3.338,-.5175,0;-1.3153,-2.7447,0;1.2872,-2.758,0;-.5,.0026,0;.0077,1.4999,0;-1.1368,-4.0716,0;-.6412,-4.9402,0;-1.3233,-4.7537,0;-3.7423,1.519,0;-3.7474,.519,0;-1.7474,.5088,0;-1.7423,1.5088,0;-2.7423,1.5139,0;-2.7474,.5139,0;

Duplicates CHEMBL101095;CHEMBL318032

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101095.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101095.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101095.sdf

Formula	C₂₄H₂₅NO₃S
MW	407.53
InChIKey	NBFGJKZQMXZEEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	6.1236
PSA	54.99
MR	120.321
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.17386
PM7_Total_Energy_ev	-4532.29842
PM7_Electronic_Energy_ev	-38324.61538
PM7_Dipole_Debye	5.54733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	424.26
PM7_COSMO_Volue_cubic_ang	493.39
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	2.3515348229342328
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-(4-methoxyphenyl)-2-phenyl-4-(3-phenylpropyl)thiazetidine 1,1-dioxide
SMILES	c1ccc(cc1)CCCC2C(N(S2(=O)=O)c3ccccc3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1[C@H](CCCc2ccccc2)S(=O)(=O)N1c1ccccc1
InChI	1/C24H25NO3S/c1-28-22-17-15-20(16-18-22)24-23(14-8-11-19-9-4-2-5-10-19)29(26,27)25(24)21-12-6-3-7-13-21/h2-7,9-10,12-13,15-18,23-24H,8,11,14H2,1H3
InChI_3D	1S/C24H25NO3S/c1-28-22-17-15-20(16-18-22)24-23(14-8-11-19-9-4-2-5-10-19)29(26,27)25(24)21-12-6-3-7-13-21/h2-7,9-10,12-13,15-18,23-24H,8,11,14H2,1H3/t23-,24+/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,24,9,10,22,11,12,23,7,8,13,14,16,15,17,18,20,19,25,26,27,28,29/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)(26,27)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;s19;;s16;s20;s22s23;s17s19;;;s18s21;s20s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-6.7552,1.0344,0;3.6453,-2.6776,0;-6.2533,1.8993,0;-6.2621,.1644,0;2.6788,-2.9343,0;3.9119,-1.7138,0;-.8751,-1.4931,0;.8599,-1.5019,0;-5.2481,1.8942,0;-5.257,.1592,0;1.9716,-2.2199,0;3.2047,-.9994,0;-.8803,-2.4982,0;.8547,-2.5071,0;-.0051,-1,0;-4.7448,1.0241,0;2.231,-1.2488,0;-.0154,-3.0104,0;;.0051,.9999,0;-.889,-4.5059,0;-3.7449,1.019,0;-1.7449,1.0088,0;-2.7449,1.0139,0;.9999,-.0051,0;1.0101,1.9948,0;2.005,.9897,0;-.0205,-4.0103,0;1.005,.9948,0;-7.2552,1.0369,0;3.9971,-3.033,0;-6.5017,2.3333,0;-6.515,-.267,0;2.5476,-3.4168,0;4.3957,-1.5875,0;-1.3065,-1.2402,0;1.2938,-1.2535,0;-4.9972,2.3267,0;-5.0105,-.2758,0;1.4884,-2.3483,0;3.338,-.5175,0;-1.3153,-2.7447,0;1.2872,-2.758,0;-.5,.0026,0;.0077,1.4999,0;-1.1368,-4.0716,0;-.6412,-4.9402,0;-1.3233,-4.7537,0;-3.7423,1.519,0;-3.7474,.519,0;-1.7474,.5088,0;-1.7423,1.5088,0;-2.7423,1.5139,0;-2.7474,.5139,0;
Duplicates	CHEMBL101095;CHEMBL318032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101095.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101095.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101095.sdf