CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191125_p7 (104988)

Formula C₂₁H₂₉N₃O₄

MW 387.48

InChIKey FUEMHWCBWYXAOU-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 0.5622

PSA 105.56

MR 114.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.96518

PM7_Total_Energy_ev -4711.02883

PM7_Electronic_Energy_ev -42915.17017

PM7_Dipole_Debye 7.58933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev 0.566

PM7_COSMO_Area_square_ang 377.97

PM7_COSMO_Volue_cubic_ang 474.17

PM7_Electron_Affinity_ev -0.566

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -4.1955

PM7_Electronigativity_ev 4.1955

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 1.8483902394203506

OPENEYE_Name (2~{S})-2-[(3~{S},8~{a}~{R})-3-(4-azaniumylbutyl)-1,4-dioxo-6,7,8,8~{a}-tetrahydro-3~{H}-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenyl-butanoate

SMILES c1ccc(cc1)CCC(C(=O)[O-])N2C(=O)C3CCCN3C(=O)C2CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H]1N([C@H](C(=O)O)CCc2ccccc2)C(=O)[C@@H]2N(C1=O)CCC2

InChI 1/C21H29N3O4/c22-13-5-4-9-17-19(25)23-14-6-10-16(23)20(26)24(17)18(21(27)28)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18H,4-6,9-14,22H2,(H,27,28)/f/h22H

InChI_3D 1S/C21H29N3O4/c22-13-5-4-9-17-19(25)23-14-6-10-16(23)20(26)24(17)18(21(27)28)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18H,4-6,9-14,22H2,(H,27,28)/p+1/t16-,17+,18+/m1/s1

AuxInfo 1/1/N:1,2,3,18,19,10,4,5,16,11,15,17,20,12,6,13,14,21,8,7,9,24,22,23,26,25,27,28/E:(2,3)(7,8)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s8;s6;s14;s15;s16;s18;s19;s9s17;s8s12s13;s7s14s21;s20;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;/rC:.997,-6.2185,0;-.0031,-6.2228,0;1.4983,-5.3532,0;-.5069,-5.353,0;.9945,-4.4834,0;-.0107,-4.4789,0;.868,-1.5037,0;.868,.5079,0;-2.3796,-2.3841,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-.5119,-3.6136,0;-1.7228,-.3072,0;-1.0131,-2.7482,0;-1.8984,.6772,0;-2.0739,1.6617,0;-2.2495,2.6462,0;-1.5143,-1.8829,0;1.736,0,0;0,-1.0058,0;-3.234,2.4706,0;.8674,-2.5037,0;.868,1.5079,0;-3.2464,-1.8854,0;-2.3782,-3.3841,0;1.2476,-6.6512,0;-.2518,-6.6566,0;1.9983,-5.3533,0;-1.0069,-5.3552,0;1.2451,-4.0508,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-.9446,-3.8642,0;-.0792,-3.363,0;-2.2151,-.395,0;-1.635,-.7995,0;-1.4458,-2.9989,0;-.5804,-2.4976,0;-1.4061,.765,0;-2.3906,.5895,0;-1.5817,1.7495,0;-2.5662,1.5739,0;-2.3373,3.1384,0;-1.7573,2.734,0;-1.7649,-1.4503,0;-3.3217,2.9629,0;-3.1462,1.9784,0;-3.7262,2.3828,0;

Duplicates ChEBI191125_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p7.sdf

Formula	C₂₁H₂₉N₃O₄
MW	387.48
InChIKey	FUEMHWCBWYXAOU-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	0.5622
PSA	105.56
MR	114.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.96518
PM7_Total_Energy_ev	-4711.02883
PM7_Electronic_Energy_ev	-42915.17017
PM7_Dipole_Debye	7.58933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	0.566
PM7_COSMO_Area_square_ang	377.97
PM7_COSMO_Volue_cubic_ang	474.17
PM7_Electron_Affinity_ev	-0.566
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-4.1955
PM7_Electronigativity_ev	4.1955
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	1.8483902394203506
OPENEYE_Name	(2~{S})-2-[(3~{S},8~{a}~{R})-3-(4-azaniumylbutyl)-1,4-dioxo-6,7,8,8~{a}-tetrahydro-3~{H}-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])N2C(=O)C3CCCN3C(=O)C2CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H]1N([C@H](C(=O)O)CCc2ccccc2)C(=O)[C@@H]2N(C1=O)CCC2
InChI	1/C21H29N3O4/c22-13-5-4-9-17-19(25)23-14-6-10-16(23)20(26)24(17)18(21(27)28)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18H,4-6,9-14,22H2,(H,27,28)/f/h22H
InChI_3D	1S/C21H29N3O4/c22-13-5-4-9-17-19(25)23-14-6-10-16(23)20(26)24(17)18(21(27)28)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18H,4-6,9-14,22H2,(H,27,28)/p+1/t16-,17+,18+/m1/s1
AuxInfo	1/1/N:1,2,3,18,19,10,4,5,16,11,15,17,20,12,6,13,14,21,8,7,9,24,22,23,26,25,27,28/E:(2,3)(7,8)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s8;s6;s14;s15;s16;s18;s19;s9s17;s8s12s13;s7s14s21;s20;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;/rC:.997,-6.2185,0;-.0031,-6.2228,0;1.4983,-5.3532,0;-.5069,-5.353,0;.9945,-4.4834,0;-.0107,-4.4789,0;.868,-1.5037,0;.868,.5079,0;-2.3796,-2.3841,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-.5119,-3.6136,0;-1.7228,-.3072,0;-1.0131,-2.7482,0;-1.8984,.6772,0;-2.0739,1.6617,0;-2.2495,2.6462,0;-1.5143,-1.8829,0;1.736,0,0;0,-1.0058,0;-3.234,2.4706,0;.8674,-2.5037,0;.868,1.5079,0;-3.2464,-1.8854,0;-2.3782,-3.3841,0;1.2476,-6.6512,0;-.2518,-6.6566,0;1.9983,-5.3533,0;-1.0069,-5.3552,0;1.2451,-4.0508,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-.9446,-3.8642,0;-.0792,-3.363,0;-2.2151,-.395,0;-1.635,-.7995,0;-1.4458,-2.9989,0;-.5804,-2.4976,0;-1.4061,.765,0;-2.3906,.5895,0;-1.5817,1.7495,0;-2.5662,1.5739,0;-2.3373,3.1384,0;-1.7573,2.734,0;-1.7649,-1.4503,0;-3.3217,2.9629,0;-3.1462,1.9784,0;-3.7262,2.3828,0;
Duplicates	ChEBI191125_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p7.sdf