CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191125_p0 (104987)

Formula C₂₁H₂₉N₃O₄

MW 387.48

InChIKey FUEMHWCBWYXAOU-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.9793

PSA 103.94

MR 112.979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.87958

PM7_Total_Energy_ev -4711.55365

PM7_Electronic_Energy_ev -41211.83988

PM7_Dipole_Debye 2.50975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 409.58

PM7_COSMO_Volue_cubic_ang 485.55

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 2.2338941805711947

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

SMILES c1ccc(cc1)CCC(C(=O)O)N2C(=O)C3CCCN3C(=O)C2CCCCN

Canonical_SMILES NCCCC[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/h27H

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)/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:1,2,3,18,19,10,4,5,16,11,15,17,20,12,6,13,14,21,8,7,9,24,22,23,26,25,28,27/E:(2,3)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5.8499,-4.3942,0;-5.8542,-3.3942,0;-4.9846,-4.8955,0;-4.9844,-2.8904,0;-4.1148,-4.3917,0;-4.1103,-3.3866,0;.868,-1.5037,0;.868,.5079,0;-1.0131,-2.7482,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-3.245,-2.8854,0;-.6049,1.6421,0;-2.3796,-2.3841,0;-.9506,2.5805,0;-1.2962,3.5188,0;-1.6419,4.4572,0;-1.5143,-1.8829,0;1.736,0,0;0,-1.0058,0;-1.9876,5.3956,0;.8674,-2.5037,0;.868,1.5079,0;-.0131,-2.7468,0;-1.5119,-3.615,0;-6.2826,-4.6448,0;-6.288,-3.1454,0;-4.9847,-5.3955,0;-4.9866,-2.3904,0;-3.6822,-4.6424,0;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;-.4922,-.0878,0;-3.4956,-2.4527,0;-2.9944,-3.318,0;-.1357,1.815,0;-1.0741,1.4693,0;-2.6302,-1.9515,0;-2.129,-2.8168,0;-1.4198,2.4077,0;-.4814,2.7533,0;-1.7654,3.346,0;-.8271,3.6917,0;-2.1111,4.2844,0;-1.1727,4.63,0;-1.7649,-1.4503,0;-2.4803,5.4805,0;-1.6677,5.7798,0;-1.2613,-4.0476,0;

Duplicates ChEBI191125_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p0.sdf

Formula	C₂₁H₂₉N₃O₄
MW	387.48
InChIKey	FUEMHWCBWYXAOU-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.9793
PSA	103.94
MR	112.979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.87958
PM7_Total_Energy_ev	-4711.55365
PM7_Electronic_Energy_ev	-41211.83988
PM7_Dipole_Debye	2.50975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	409.58
PM7_COSMO_Volue_cubic_ang	485.55
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	2.2338941805711947
OPENEYE_Name	(2~{S})-2-[(3~{S},8~{a}~{R})-3-(4-aminobutyl)-1,4-dioxo-6,7,8,8~{a}-tetrahydro-3~{H}-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)N2C(=O)C3CCCN3C(=O)C2CCCCN
Canonical_SMILES	NCCCC[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/h27H
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)/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:1,2,3,18,19,10,4,5,16,11,15,17,20,12,6,13,14,21,8,7,9,24,22,23,26,25,28,27/E:(2,3)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5.8499,-4.3942,0;-5.8542,-3.3942,0;-4.9846,-4.8955,0;-4.9844,-2.8904,0;-4.1148,-4.3917,0;-4.1103,-3.3866,0;.868,-1.5037,0;.868,.5079,0;-1.0131,-2.7482,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-3.245,-2.8854,0;-.6049,1.6421,0;-2.3796,-2.3841,0;-.9506,2.5805,0;-1.2962,3.5188,0;-1.6419,4.4572,0;-1.5143,-1.8829,0;1.736,0,0;0,-1.0058,0;-1.9876,5.3956,0;.8674,-2.5037,0;.868,1.5079,0;-.0131,-2.7468,0;-1.5119,-3.615,0;-6.2826,-4.6448,0;-6.288,-3.1454,0;-4.9847,-5.3955,0;-4.9866,-2.3904,0;-3.6822,-4.6424,0;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;-.4922,-.0878,0;-3.4956,-2.4527,0;-2.9944,-3.318,0;-.1357,1.815,0;-1.0741,1.4693,0;-2.6302,-1.9515,0;-2.129,-2.8168,0;-1.4198,2.4077,0;-.4814,2.7533,0;-1.7654,3.346,0;-.8271,3.6917,0;-2.1111,4.2844,0;-1.1727,4.63,0;-1.7649,-1.4503,0;-2.4803,5.4805,0;-1.6677,5.7798,0;-1.2613,-4.0476,0;
Duplicates	ChEBI191125_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191125_p0.sdf