CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39568_s0_p0 (12791)

Formula C₁₈H₃₁N₇O₅

MW 425.49

InChIKey MFTQITSPGQORDA-SMXYHYKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.87

logP 0.8025

PSA 172.16

MR 119.934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.96077

PM7_Total_Energy_ev -5409.42256

PM7_Electronic_Energy_ev -45285.42239

PM7_Dipole_Debye 4.56846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 452.28

PM7_COSMO_Volue_cubic_ang 515.18

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.4806393336340062

OPENEYE_Name (2~{R},3~{S})-1-[4-(~{tert}-butylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)NC(C)(C)C)C(=O)O)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H]1C(=O)N([C@H]1C(=O)O)C(=O)N1CCN(CC1)C(=O)NC(C)(C)C

InChI 1/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/f/h19,21-22,27H,20H2

InChI_3D 1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/t11-,12+/m0/s1

AuxInfo 1/1/N:12,13,14,16,15,17,8,9,6,7,10,11,1,2,3,5,4,18,19,23,24,25,22,21,20,26,27,30,29,28/E:(1,2,3)(7,8)(9,10)(19,20)(27,28)/F:12,13,14,16,15,17,8,9,6,7,10,11,1,2,3,5,4,18,19,23,24,25,22,21,20,26,30,27,29,28/E:(1,2,3)(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;;s10;s15;s16;s12s13s14;w3;s1s4s11;s4s6s7;s5s8s9;s3;s3s17;s5s18;d1;d2;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s23;s23;s24;s25;s30;/rC:-.9645,-1.7388,0;-.5162,-3.9294,0;-5.7941,-2.3765,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.2233,-2.7046,0;-.2574,-2.9634,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;-2.1892,-2.4458,0;-3.1551,-2.187,0;-4.121,-1.9282,0;1.7334,4.0126,0;-5.5353,-3.3424,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;-6.76,-2.1177,0;-5.087,-1.6694,0;1.7334,3.0126,0;-1.4645,-.8728,0;.1909,-4.6365,0;1.7334,-1.9976,0;.0014,3.0126,0;-1.4822,-4.1882,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.3527,-3.1876,0;.2255,-3.0929,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;-2.3186,-2.9288,0;-2.0598,-1.9629,0;-3.2845,-2.67,0;-3.0257,-1.704,0;-4.2505,-2.4111,0;-3.9916,-1.4452,0;-5.0523,-3.4718,0;-7.1136,-2.4712,0;-6.8894,-1.6347,0;-5.2164,-1.1864,0;2.1664,2.7626,0;-1.6116,-4.6711,0;

Duplicates ChEBI39568_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39568_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39568_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39568_s0_p0.sdf

Formula	C₁₈H₃₁N₇O₅
MW	425.49
InChIKey	MFTQITSPGQORDA-SMXYHYKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.87
logP	0.8025
PSA	172.16
MR	119.934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.96077
PM7_Total_Energy_ev	-5409.42256
PM7_Electronic_Energy_ev	-45285.42239
PM7_Dipole_Debye	4.56846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	452.28
PM7_COSMO_Volue_cubic_ang	515.18
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.4806393336340062
OPENEYE_Name	(2~{R},3~{S})-1-[4-(~{tert}-butylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)NC(C)(C)C)C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H]1C(=O)N([C@H]1C(=O)O)C(=O)N1CCN(CC1)C(=O)NC(C)(C)C
InChI	1/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/f/h19,21-22,27H,20H2
InChI_3D	1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/t11-,12+/m0/s1
AuxInfo	1/1/N:12,13,14,16,15,17,8,9,6,7,10,11,1,2,3,5,4,18,19,23,24,25,22,21,20,26,27,30,29,28/E:(1,2,3)(7,8)(9,10)(19,20)(27,28)/F:12,13,14,16,15,17,8,9,6,7,10,11,1,2,3,5,4,18,19,23,24,25,22,21,20,26,30,27,29,28/E:(1,2,3)(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;;s10;s15;s16;s12s13s14;w3;s1s4s11;s4s6s7;s5s8s9;s3;s3s17;s5s18;d1;d2;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s23;s23;s24;s25;s30;/rC:-.9645,-1.7388,0;-.5162,-3.9294,0;-5.7941,-2.3765,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.2233,-2.7046,0;-.2574,-2.9634,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;-2.1892,-2.4458,0;-3.1551,-2.187,0;-4.121,-1.9282,0;1.7334,4.0126,0;-5.5353,-3.3424,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;-6.76,-2.1177,0;-5.087,-1.6694,0;1.7334,3.0126,0;-1.4645,-.8728,0;.1909,-4.6365,0;1.7334,-1.9976,0;.0014,3.0126,0;-1.4822,-4.1882,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.3527,-3.1876,0;.2255,-3.0929,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;-2.3186,-2.9288,0;-2.0598,-1.9629,0;-3.2845,-2.67,0;-3.0257,-1.704,0;-4.2505,-2.4111,0;-3.9916,-1.4452,0;-5.0523,-3.4718,0;-7.1136,-2.4712,0;-6.8894,-1.6347,0;-5.2164,-1.1864,0;2.1664,2.7626,0;-1.6116,-4.6711,0;
Duplicates	ChEBI39568_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39568_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39568_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39568_s0_p0.sdf