CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180472_m1_p7 (96307)

Formula C₂₁H₂₇N₂O₃S

MW 387.52

InChIKey FIWAQJRIROPAEC-VBQIPPBLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 3.5445

PSA 108.34

MR 110.583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.03422

PM7_Total_Energy_ev -4372.39949

PM7_Electronic_Energy_ev -34224.25526

PM7_Dipole_Debye 29.16422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.245

PM7_LUMO_Energy_ev -3.956

PM7_COSMO_Area_square_ang 444.21

PM7_COSMO_Volue_cubic_ang 483.4

PM7_Electron_Affinity_ev 3.956

PM7_Ionization_Energy_ev 11.245

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -7.6005

PM7_Electronigativity_ev 7.6005

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 7.925312148442859

OPENEYE_Name [(5~{S})-5-(benzyloxycarbonylamino)-6-benzylsulfanyl-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)COC(=O)NC(C(=O)SCc2ccccc2)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)OCc1ccccc1

InChI 1/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/p+1/fC21H27N2O3S/h22-23H/q+1

InChI_3D 1S/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,13,14,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s19;s20;s14s21;d13;d14;s14s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s22;/rC:;.2731,11.2156,0;-.8675,.4975,0;.8675,.4975,0;.7757,10.351,0;-.7269,11.2185,0;-.8675,1.5027,0;.8675,1.5027,0;.2731,9.4804,0;-1.2295,10.3479,0;0,2.0104,0;-.7321,9.4745,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-1.2321,8.6085,0;-3.4641,7.0104,0;-4.3301,7.5104,0;-2.5981,6.5104,0;-5.1962,8.0104,0;-1.7321,6.0104,0;-6.0622,8.5104,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;0,4.0104,0;-1.7321,7.7425,0;0,-.5,0;.5231,11.6486,0;-1.3001,.2469,0;1.3001,.2469,0;1.2757,10.3517,0;-.9763,11.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5244,9.0482,0;-1.7295,10.3494,0;-.5,3.0104,0;.5,3.0104,0;-.799,8.3585,0;-1.6651,8.8585,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-5.4462,7.5774,0;-4.9462,8.4434,0;-1.9821,5.5774,0;-6.3122,8.0774,0;-5.8122,8.9434,0;-.433,5.7604,0;-6.4952,8.7604,0;

Duplicates ChEBI180472_m1_p7;ChEBI180476_p7;ChEBI180477

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p7.sdf

Formula	C₂₁H₂₇N₂O₃S
MW	387.52
InChIKey	FIWAQJRIROPAEC-VBQIPPBLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	3.5445
PSA	108.34
MR	110.583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.03422
PM7_Total_Energy_ev	-4372.39949
PM7_Electronic_Energy_ev	-34224.25526
PM7_Dipole_Debye	29.16422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.245
PM7_LUMO_Energy_ev	-3.956
PM7_COSMO_Area_square_ang	444.21
PM7_COSMO_Volue_cubic_ang	483.4
PM7_Electron_Affinity_ev	3.956
PM7_Ionization_Energy_ev	11.245
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-7.6005
PM7_Electronigativity_ev	7.6005
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	7.925312148442859
OPENEYE_Name	[(5~{S})-5-(benzyloxycarbonylamino)-6-benzylsulfanyl-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)SCc2ccccc2)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)OCc1ccccc1
InChI	1/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/p+1/fC21H27N2O3S/h22-23H/q+1
InChI_3D	1S/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,13,14,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s19;s20;s14s21;d13;d14;s14s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s22;/rC:;.2731,11.2156,0;-.8675,.4975,0;.8675,.4975,0;.7757,10.351,0;-.7269,11.2185,0;-.8675,1.5027,0;.8675,1.5027,0;.2731,9.4804,0;-1.2295,10.3479,0;0,2.0104,0;-.7321,9.4745,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-1.2321,8.6085,0;-3.4641,7.0104,0;-4.3301,7.5104,0;-2.5981,6.5104,0;-5.1962,8.0104,0;-1.7321,6.0104,0;-6.0622,8.5104,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;0,4.0104,0;-1.7321,7.7425,0;0,-.5,0;.5231,11.6486,0;-1.3001,.2469,0;1.3001,.2469,0;1.2757,10.3517,0;-.9763,11.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5244,9.0482,0;-1.7295,10.3494,0;-.5,3.0104,0;.5,3.0104,0;-.799,8.3585,0;-1.6651,8.8585,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-5.4462,7.5774,0;-4.9462,8.4434,0;-1.9821,5.5774,0;-6.3122,8.0774,0;-5.8122,8.9434,0;-.433,5.7604,0;-6.4952,8.7604,0;
Duplicates	ChEBI180472_m1_p7;ChEBI180476_p7;ChEBI180477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p7.sdf