CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14820_s0_t0 (12045)

Formula C₂₄H₃₂ClNO₄S

MW 466.03

InChIKey KRQUFUKTQHISJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 6.2144

PSA 93.42

MR 129.094

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.15277

PM7_Total_Energy_ev -5189.93831

PM7_Electronic_Energy_ev -46168.91081

PM7_Dipole_Debye 4.83138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 469.42

PM7_COSMO_Volue_cubic_ang 574.88

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.423648367250355

OPENEYE_Name (5~{R})-2-[(~{E})-~{N}-[(2~{R})-2-(4-chlorophenoxy)propoxy]-~{C}-propyl-carbonimidoyl]-3-hydroxy-5-[(3~{R})-tetrahydrothiopyran-3-yl]cyclohex-2-en-1-one

SMILES c1cc(ccc1OC(C)CON=C(C2=C(CC(CC2=O)C3CCCSC3)O)CCC)Cl

Canonical_SMILES CCC/C(=NOC[C@H](Oc1ccc(cc1)Cl)C)/C1=C(O)C[C@H](CC1=O)[C@H]1CCCSC1

InChI 1/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3

InChI_3D 1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/b26-21+/t16-,17+,18-/m1/s1

AuxInfo 1/0/N:19,20,22,13,21,14,3,4,1,2,15,11,12,23,16,24,18,17,6,5,10,8,9,7,31,25,27,26,29,28,30/E:(7,8)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s7;s8;s9;;s13;s13;;s11s12;s14s16s17;;;s10;s19s21;;s20s23;w10;d9;s8;s5s24;s23s25;s15s16;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;/rC:7.3044,4.3774,0;8.8044,3.5054,0;7.8095,5.2464,0;9.3095,4.3745,0;7.8043,3.5113,0;8.8146,5.2494,0;4.3293,-.2106,0;3.4632,-.7106,0;4.3351,.7894,0;5.1939,-.7131,0;2.5942,-.2054,0;3.4661,1.2946,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5912,.7997,0;.8675,.4975,0;4.188,-2.7102,0;8.2967,.9118,0;5.1909,-1.7131,0;5.188,-2.7131,0;6.9318,1.2818,0;7.7993,1.7792,0;6.0614,-.2157,0;5.2034,1.2856,0;3.4618,-1.7106,0;7.3018,2.6467,0;6.0643,.7843,0;0,2.0104,0;9.3172,6.1139,0;6.8044,4.3781,0;9.0525,3.0713,0;7.5595,5.6794,0;9.8095,4.3716,0;2.4227,-.6751,0;2.1017,-.1191,0;3.1473,1.6798,0;3.7894,1.676,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.4225,1.2704,0;1.0376,.0273,0;4.1895,-2.2102,0;4.1865,-3.2102,0;3.688,-2.7087,0;8.7305,1.1605,0;7.863,.663,0;8.5454,.478,0;4.6909,-1.7117,0;5.6909,-1.7146,0;5.688,-2.7146,0;5.1865,-3.2131,0;7.1805,.848,0;6.683,1.7155,0;8.233,2.028,0;3.0284,-1.9599,0;

Duplicates DB14820_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14820_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14820_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14820_s0_t0.sdf

Formula	C₂₄H₃₂ClNO₄S
MW	466.03
InChIKey	KRQUFUKTQHISJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	6.2144
PSA	93.42
MR	129.094
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.15277
PM7_Total_Energy_ev	-5189.93831
PM7_Electronic_Energy_ev	-46168.91081
PM7_Dipole_Debye	4.83138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	469.42
PM7_COSMO_Volue_cubic_ang	574.88
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.423648367250355
OPENEYE_Name	(5~{R})-2-[(~{E})-~{N}-[(2~{R})-2-(4-chlorophenoxy)propoxy]-~{C}-propyl-carbonimidoyl]-3-hydroxy-5-[(3~{R})-tetrahydrothiopyran-3-yl]cyclohex-2-en-1-one
SMILES	c1cc(ccc1OC(C)CON=C(C2=C(CC(CC2=O)C3CCCSC3)O)CCC)Cl
Canonical_SMILES	CCC/C(=NOC[C@H](Oc1ccc(cc1)Cl)C)/C1=C(O)C[C@H](CC1=O)[C@H]1CCCSC1
InChI	1/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3
InChI_3D	1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/b26-21+/t16-,17+,18-/m1/s1
AuxInfo	1/0/N:19,20,22,13,21,14,3,4,1,2,15,11,12,23,16,24,18,17,6,5,10,8,9,7,31,25,27,26,29,28,30/E:(7,8)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s7;s8;s9;;s13;s13;;s11s12;s14s16s17;;;s10;s19s21;;s20s23;w10;d9;s8;s5s24;s23s25;s15s16;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;/rC:7.3044,4.3774,0;8.8044,3.5054,0;7.8095,5.2464,0;9.3095,4.3745,0;7.8043,3.5113,0;8.8146,5.2494,0;4.3293,-.2106,0;3.4632,-.7106,0;4.3351,.7894,0;5.1939,-.7131,0;2.5942,-.2054,0;3.4661,1.2946,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5912,.7997,0;.8675,.4975,0;4.188,-2.7102,0;8.2967,.9118,0;5.1909,-1.7131,0;5.188,-2.7131,0;6.9318,1.2818,0;7.7993,1.7792,0;6.0614,-.2157,0;5.2034,1.2856,0;3.4618,-1.7106,0;7.3018,2.6467,0;6.0643,.7843,0;0,2.0104,0;9.3172,6.1139,0;6.8044,4.3781,0;9.0525,3.0713,0;7.5595,5.6794,0;9.8095,4.3716,0;2.4227,-.6751,0;2.1017,-.1191,0;3.1473,1.6798,0;3.7894,1.676,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.4225,1.2704,0;1.0376,.0273,0;4.1895,-2.2102,0;4.1865,-3.2102,0;3.688,-2.7087,0;8.7305,1.1605,0;7.863,.663,0;8.5454,.478,0;4.6909,-1.7117,0;5.6909,-1.7146,0;5.688,-2.7146,0;5.1865,-3.2131,0;7.1805,.848,0;6.683,1.7155,0;8.233,2.028,0;3.0284,-1.9599,0;
Duplicates	DB14820_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14820_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14820_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14820_s0_t0.sdf