CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186963 (101430)

Formula C₂₁H₃₈N₂OS

MW 366.6

InChIKey PHYRFZDJEDWWKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 4.705

PSA 57.97

MR 118.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.31893

PM7_Total_Energy_ev -3937.68344

PM7_Electronic_Energy_ev -37635.79303

PM7_Dipole_Debye 4.30823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 393.34

PM7_COSMO_Volue_cubic_ang 529.21

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.845087066342057

OPENEYE_Name (2~{R})-~{N},2-dimethyl-~{N}-[(3~{S},5~{S},6~{R})-3,5,6-trimethyl-7-[(4~{R})-4-vinyl-4,5-dihydrothiazol-2-yl]heptyl]butanamide

SMILES C1(=NC(CS1)C=C)CC(C)C(C)CC(C)CCN(C(=O)C(C)CC)C

Canonical_SMILES C=C[C@@H]1CSC(=N1)C[C@H]([C@H](C[C@@H](CCN(C(=O)[C@@H](CC)C)C)C)C)C

InChI 1/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3

InChI_3D 1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1

AuxInfo 1/0/N:7,2,10,8,11,9,12,14,3,15,17,16,13,5,20,18,21,19,6,1,4,22,23,24,25/rA:63cCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s3s5;;;;;;;s1;s7;;;s15;s4s8s14;s9s13;s10s15s16;s11s16s19;d1s6;s4s12s17;d4;s1s5;s2;s2;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:1.3131,.9519,0;-.7059,-1.5817,0;.1036,-.9946,0;9.134,4.3918,0;-.3065,.9519,0;;6.9073,6.4022,0;9.0619,5.8042,0;2.9083,2.5189,0;5.7627,3.4421,0;4.4753,.9237,0;9.6671,2.7438,0;2.2646,1.2597,0;7.6495,5.732,0;7.0219,2.7984,0;5.119,2.1829,0;7.9734,3.1062,0;8.3918,5.0619,0;3.216,1.5674,0;6.0704,2.4907,0;4.1675,1.8752,0;1.0014,0,0;8.9248,3.4139,0;10.0855,4.6996,0;.5007,1.5426,0;-.6541,-2.079,0;-1.1625,-1.3779,0;.5602,-1.1984,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;6.5722,6.031,0;7.2423,6.7733,0;6.5361,6.7372,0;8.6908,6.1392,0;9.433,5.4691,0;9.397,6.1753,0;3.384,2.6728,0;2.4325,2.365,0;2.7544,2.9946,0;5.2869,3.2883,0;6.2384,3.596,0;5.6088,3.9179,0;3.9995,.7698,0;4.951,1.0776,0;4.6291,.448,0;10.0021,3.1149,0;9.332,2.3727,0;10.0382,2.4088,0;2.4184,.7839,0;2.1107,1.7354,0;7.9846,6.1032,0;7.3145,5.3609,0;7.1758,2.3227,0;6.868,3.2742,0;5.2728,1.7072,0;4.9651,2.6587,0;7.8195,3.5819,0;8.1272,2.6304,0;8.0567,4.6908,0;3.3699,1.0917,0;6.2243,2.0149,0;4.0136,2.3509,0;

Duplicates ChEBI186963

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186963.sdf

Formula	C₂₁H₃₈N₂OS
MW	366.6
InChIKey	PHYRFZDJEDWWKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	4.705
PSA	57.97
MR	118.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.31893
PM7_Total_Energy_ev	-3937.68344
PM7_Electronic_Energy_ev	-37635.79303
PM7_Dipole_Debye	4.30823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	393.34
PM7_COSMO_Volue_cubic_ang	529.21
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.845087066342057
OPENEYE_Name	(2~{R})-~{N},2-dimethyl-~{N}-[(3~{S},5~{S},6~{R})-3,5,6-trimethyl-7-[(4~{R})-4-vinyl-4,5-dihydrothiazol-2-yl]heptyl]butanamide
SMILES	C1(=NC(CS1)C=C)CC(C)C(C)CC(C)CCN(C(=O)C(C)CC)C
Canonical_SMILES	C=C[C@@H]1CSC(=N1)C[C@H]([C@H](C[C@@H](CCN(C(=O)[C@@H](CC)C)C)C)C)C
InChI	1/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3
InChI_3D	1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1
AuxInfo	1/0/N:7,2,10,8,11,9,12,14,3,15,17,16,13,5,20,18,21,19,6,1,4,22,23,24,25/rA:63cCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s3s5;;;;;;;s1;s7;;;s15;s4s8s14;s9s13;s10s15s16;s11s16s19;d1s6;s4s12s17;d4;s1s5;s2;s2;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:1.3131,.9519,0;-.7059,-1.5817,0;.1036,-.9946,0;9.134,4.3918,0;-.3065,.9519,0;;6.9073,6.4022,0;9.0619,5.8042,0;2.9083,2.5189,0;5.7627,3.4421,0;4.4753,.9237,0;9.6671,2.7438,0;2.2646,1.2597,0;7.6495,5.732,0;7.0219,2.7984,0;5.119,2.1829,0;7.9734,3.1062,0;8.3918,5.0619,0;3.216,1.5674,0;6.0704,2.4907,0;4.1675,1.8752,0;1.0014,0,0;8.9248,3.4139,0;10.0855,4.6996,0;.5007,1.5426,0;-.6541,-2.079,0;-1.1625,-1.3779,0;.5602,-1.1984,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;6.5722,6.031,0;7.2423,6.7733,0;6.5361,6.7372,0;8.6908,6.1392,0;9.433,5.4691,0;9.397,6.1753,0;3.384,2.6728,0;2.4325,2.365,0;2.7544,2.9946,0;5.2869,3.2883,0;6.2384,3.596,0;5.6088,3.9179,0;3.9995,.7698,0;4.951,1.0776,0;4.6291,.448,0;10.0021,3.1149,0;9.332,2.3727,0;10.0382,2.4088,0;2.4184,.7839,0;2.1107,1.7354,0;7.9846,6.1032,0;7.3145,5.3609,0;7.1758,2.3227,0;6.868,3.2742,0;5.2728,1.7072,0;4.9651,2.6587,0;7.8195,3.5819,0;8.1272,2.6304,0;8.0567,4.6908,0;3.3699,1.0917,0;6.2243,2.0149,0;4.0136,2.3509,0;
Duplicates	ChEBI186963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186963.sdf