CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18065_p0_t0 (6802)

Formula C₁₄H₁₉N₃O₇S

MW 373.38

InChIKey XWCFYHBHOFBVIV-RRGVQELNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.78

logP -0.6714

PSA 195.56

MR 89.7265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.04357

PM7_Total_Energy_ev -4778.19302

PM7_Electronic_Energy_ev -33931.89715

PM7_Dipole_Debye 5.59839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 367.89

PM7_COSMO_Volue_cubic_ang 410.07

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.3020672509336224

OPENEYE_Name (6~{R},7~{R})-7-[[(5~{R})-5-amino-5-carboxy-pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)O)N)CO)C(=O)O

Canonical_SMILES OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N

InChI 1/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/f/h16,21,23H

InChI_3D 1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1

AuxInfo 1/1/N:12,13,11,10,7,2,14,5,8,1,3,9,6,4,16,17,15,24,20,18,21,23,19,22,25/E:(21,22)(23,24)/F:12,13,11,10,7,2,14,5,8,1,3,9,6,4,16,17,15,24,20,18,23,21,22,19,25/rA:44cCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s8;s2;s5;s11;s12;s6s13;s1s3s9;s14;s5s8;d3;d4;d5;d6;s4;s6;s10;s7s9;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s22;s23;s24;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-9.1089,3.3718,0;-.0079,-2.0011,0;-7.3769,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,2.3718,0;-7.2429,1.3718,0;-8.2429,1.3718,0;-9.4929,2.3048,0;-9.4929,1.4388,0;-3.9929,.5728,0;-.0087,-2.5011,0;-7.3769,3.8718,0;2.1639,-.7533,0;

Duplicates ChEBI18065_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18065_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18065_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18065_p0_t0.sdf

Formula	C₁₄H₁₉N₃O₇S
MW	373.38
InChIKey	XWCFYHBHOFBVIV-RRGVQELNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.78
logP	-0.6714
PSA	195.56
MR	89.7265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.04357
PM7_Total_Energy_ev	-4778.19302
PM7_Electronic_Energy_ev	-33931.89715
PM7_Dipole_Debye	5.59839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	367.89
PM7_COSMO_Volue_cubic_ang	410.07
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.3020672509336224
OPENEYE_Name	(6~{R},7~{R})-7-[[(5~{R})-5-amino-5-carboxy-pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)O)N)CO)C(=O)O
Canonical_SMILES	OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N
InChI	1/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/f/h16,21,23H
InChI_3D	1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1
AuxInfo	1/1/N:12,13,11,10,7,2,14,5,8,1,3,9,6,4,16,17,15,24,20,18,21,23,19,22,25/E:(21,22)(23,24)/F:12,13,11,10,7,2,14,5,8,1,3,9,6,4,16,17,15,24,20,18,23,21,22,19,25/rA:44cCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s8;s2;s5;s11;s12;s6s13;s1s3s9;s14;s5s8;d3;d4;d5;d6;s4;s6;s10;s7s9;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s22;s23;s24;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-9.1089,3.3718,0;-.0079,-2.0011,0;-7.3769,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,2.3718,0;-7.2429,1.3718,0;-8.2429,1.3718,0;-9.4929,2.3048,0;-9.4929,1.4388,0;-3.9929,.5728,0;-.0087,-2.5011,0;-7.3769,3.8718,0;2.1639,-.7533,0;
Duplicates	ChEBI18065_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18065_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18065_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18065_p0_t0.sdf