CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196462_p0 (2539250)

Formula C₃₁H₃₁N₃O₂S

MW 509.66

InChIKey KQBJDSSZXKZFBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.25

logP 6.3383

PSA 86.72

MR 151.259

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.37808

PM7_Total_Energy_ev -5549.552

PM7_Electronic_Energy_ev -57790.98602

PM7_Dipole_Debye 1.80486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 492.01

PM7_COSMO_Volue_cubic_ang 627.13

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.0275918264717716

OPENEYE_Name (1~{R},2~{S})-4-(dimethylamino)-1-(6-isothiazol-4-yl-2-methoxy-3-pyridyl)-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3cnsc3)C(c4cccc5c4cccc5)(CCN(C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)c1csnc1

InChI 1/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3

InChI_3D 1S/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3/t29-,31-/m1/s1

AuxInfo 1/0/N:25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,16,17,20,19,18,22,21,23,30,24,31,32,33,34,35,36,37/E:(1,2)(5,6)(11,12)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d7s9;d8s17;s15d16;d10s11;d12s18;s13;s14s19;d22;;;;;s28;s20s22;s21s28s30;d15;d23s24;s25s26s29;s31;s24s27;s16s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;/rC:4.2667,2.8742,0;7.3699,-.2585,0;6.4983,.2433,0;4.768,2.0088,0;3.2667,2.8785,0;5.6343,-3.2687,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-.8675,.4975,0;-1.8439,2.9957,0;-2.6478,1.5919,0;6.5032,-1.7639,0;5.6323,-1.261,0;-1.735,2.0001,0;3.259,1.1346,0;4.7613,-1.7581,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7433,-3.4754,0;2.2421,-4.3436,0;2.5995,1.4976,0;2.7458,-1.7463,0;2.2446,-2.6116,0;2.3818,-.3797,0;3.2471,-.881,0;-2.824,3.2021,0;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;-3.3229,2.3302,0;4.5173,3.3068,0;7.803,-.0085,0;6.4992,.7433,0;5.268,2.0088,0;3.0179,3.3123,0;5.6349,-3.7687,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-1.3001,.2469,0;-1.4734,3.3314,0;-2.7495,1.1024,0;.7426,-3.9754,0;.744,-2.9754,0;.2433,-3.4747,0;1.8087,-4.593,0;2.4914,-4.777,0;2.6754,-4.0942,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3132,-1.4956,0;3.1785,-1.9969,0;1.8119,-2.3609,0;2.6772,-2.8622,0;2.1311,-.8123,0;4.2483,-.0164,0;

Duplicates CHEMBL5196462_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p0.sdf

Formula	C₃₁H₃₁N₃O₂S
MW	509.66
InChIKey	KQBJDSSZXKZFBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.25
logP	6.3383
PSA	86.72
MR	151.259
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.37808
PM7_Total_Energy_ev	-5549.552
PM7_Electronic_Energy_ev	-57790.98602
PM7_Dipole_Debye	1.80486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	492.01
PM7_COSMO_Volue_cubic_ang	627.13
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.0275918264717716
OPENEYE_Name	(1~{R},2~{S})-4-(dimethylamino)-1-(6-isothiazol-4-yl-2-methoxy-3-pyridyl)-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3cnsc3)C(c4cccc5c4cccc5)(CCN(C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)c1csnc1
InChI	1/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3
InChI_3D	1S/C31H31N3O2S/c1-34(2)19-18-31(35,27-15-9-13-22-10-7-8-14-25(22)27)29(23-11-5-4-6-12-23)26-16-17-28(33-30(26)36-3)24-20-32-37-21-24/h4-17,20-21,29,35H,18-19H2,1-3H3/t29-,31-/m1/s1
AuxInfo	1/0/N:25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,16,17,20,19,18,22,21,23,30,24,31,32,33,34,35,36,37/E:(1,2)(5,6)(11,12)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d7s9;d8s17;s15d16;d10s11;d12s18;s13;s14s19;d22;;;;;s28;s20s22;s21s28s30;d15;d23s24;s25s26s29;s31;s24s27;s16s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;/rC:4.2667,2.8742,0;7.3699,-.2585,0;6.4983,.2433,0;4.768,2.0088,0;3.2667,2.8785,0;5.6343,-3.2687,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-.8675,.4975,0;-1.8439,2.9957,0;-2.6478,1.5919,0;6.5032,-1.7639,0;5.6323,-1.261,0;-1.735,2.0001,0;3.259,1.1346,0;4.7613,-1.7581,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7433,-3.4754,0;2.2421,-4.3436,0;2.5995,1.4976,0;2.7458,-1.7463,0;2.2446,-2.6116,0;2.3818,-.3797,0;3.2471,-.881,0;-2.824,3.2021,0;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;-3.3229,2.3302,0;4.5173,3.3068,0;7.803,-.0085,0;6.4992,.7433,0;5.268,2.0088,0;3.0179,3.3123,0;5.6349,-3.7687,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-1.3001,.2469,0;-1.4734,3.3314,0;-2.7495,1.1024,0;.7426,-3.9754,0;.744,-2.9754,0;.2433,-3.4747,0;1.8087,-4.593,0;2.4914,-4.777,0;2.6754,-4.0942,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3132,-1.4956,0;3.1785,-1.9969,0;1.8119,-2.3609,0;2.6772,-2.8622,0;2.1311,-.8123,0;4.2483,-.0164,0;
Duplicates	CHEMBL5196462_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196462_p0.sdf