CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103848_s0_p0_t1 (3962)

Formula C₂₀H₂₈N₅O₅

MW 418.47

InChIKey UEXSPHZVULMTHU-PSOMRLENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 2.1367

PSA 171.83

MR 114.684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.46206

PM7_Total_Energy_ev -5234.93567

PM7_Electronic_Energy_ev -43937.3365

PM7_Dipole_Debye 28.28815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 443.57

PM7_COSMO_Volue_cubic_ang 507.09

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 6.656

PM7_Global_Hardness_ev 3.328

PM7_Global_Softness_ev 0.3004807692307692

PM7_Chemical_Potential_ev -7.469

PM7_Electronigativity_ev 7.469

PM7_Back_Donation_Energy_ev -0.832

PM7_Electrophilicity_ev 8.381304236778846

OPENEYE_Name diaminomethylene-[(4~{R})-4-[[(2~{S})-1-[(~{Z})-2-hydroxy-3-phenoxy-prop-2-enoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]ammonium

SMILES c1ccc(cc1)OC=C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)O

Canonical_SMILES O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)/C(=C/Oc1ccccc1)/O)CCC[NH]=C(N)N

InChI 1/C20H27N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12-14,16,27H,4-6,9-11H2,(H,24,28)(H4,21,22,23)/p+1/fC20H28N5O5/h23-24H,21-22H2/q+1

InChI_3D 1S/C20H28N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12-14,16,23,27H,4-6,9-11,21-22H2,(H,24,28)/b17-13-/t14-,16+/m1/s1

AuxInfo 1/1/N:1,2,3,17,13,18,4,5,14,19,15,8,7,20,6,16,9,11,10,12,22,23,25,24,21,26,29,28,27,30/E:(2,3)(7,8)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;s9;;;;s13;s13;s11s14;;s17;s17;s8s18;s10s15s16;s12;s12;s11s20;d12s19;d8;d10;d11;s9;s6s7;s1;s2;s3;s4;s5;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s25;s29;/rC:-1.2404,7.5503,0;-.3722,7.0542,0;-2.1072,7.0515,0;-.3706,6.049,0;-2.1056,6.0463,0;-1.2374,5.5399,0;-.369,4.0413,0;5.5465,.007,0;-.3675,3.0413,0;.4993,2.5426,0;2.9108,.2372,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;.5008,1.5426,0;4.6859,4.7739,0;6.0889,5.7895,0;3.7208,.8236,0;6.2669,4.0666,0;6.3565,.5933,0;1.3645,3.0439,0;3.0136,-.7575,0;-1.2328,2.54,0;-1.2358,4.5399,0;-1.2412,8.0503,0;.0601,7.3055,0;-2.5402,7.3015,0;.0635,5.8009,0;-2.539,5.7969,0;.0636,4.2919,0;5.5979,-.4904,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;4.4295,-.0411,0;4.3927,5.1789,0;4.4817,4.3175,0;6.5862,5.8409,0;5.7957,6.1945,0;3.6694,1.321,0;6.7643,4.118,0;-1.6662,2.7893,0;

Duplicates CHEMBL103848_s0_p0_t1;CHEMBL103848_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p0_t1.sdf

Formula	C₂₀H₂₈N₅O₅
MW	418.47
InChIKey	UEXSPHZVULMTHU-PSOMRLENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	2.1367
PSA	171.83
MR	114.684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.46206
PM7_Total_Energy_ev	-5234.93567
PM7_Electronic_Energy_ev	-43937.3365
PM7_Dipole_Debye	28.28815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	443.57
PM7_COSMO_Volue_cubic_ang	507.09
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	6.656
PM7_Global_Hardness_ev	3.328
PM7_Global_Softness_ev	0.3004807692307692
PM7_Chemical_Potential_ev	-7.469
PM7_Electronigativity_ev	7.469
PM7_Back_Donation_Energy_ev	-0.832
PM7_Electrophilicity_ev	8.381304236778846
OPENEYE_Name	diaminomethylene-[(4~{R})-4-[[(2~{S})-1-[(~{Z})-2-hydroxy-3-phenoxy-prop-2-enoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]ammonium
SMILES	c1ccc(cc1)OC=C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)O
Canonical_SMILES	O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)/C(=C/Oc1ccccc1)/O)CCC[NH]=C(N)N
InChI	1/C20H27N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12-14,16,27H,4-6,9-11H2,(H,24,28)(H4,21,22,23)/p+1/fC20H28N5O5/h23-24H,21-22H2/q+1
InChI_3D	1S/C20H28N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12-14,16,23,27H,4-6,9-11,21-22H2,(H,24,28)/b17-13-/t14-,16+/m1/s1
AuxInfo	1/1/N:1,2,3,17,13,18,4,5,14,19,15,8,7,20,6,16,9,11,10,12,22,23,25,24,21,26,29,28,27,30/E:(2,3)(7,8)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;s9;;;;s13;s13;s11s14;;s17;s17;s8s18;s10s15s16;s12;s12;s11s20;d12s19;d8;d10;d11;s9;s6s7;s1;s2;s3;s4;s5;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s25;s29;/rC:-1.2404,7.5503,0;-.3722,7.0542,0;-2.1072,7.0515,0;-.3706,6.049,0;-2.1056,6.0463,0;-1.2374,5.5399,0;-.369,4.0413,0;5.5465,.007,0;-.3675,3.0413,0;.4993,2.5426,0;2.9108,.2372,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;.5008,1.5426,0;4.6859,4.7739,0;6.0889,5.7895,0;3.7208,.8236,0;6.2669,4.0666,0;6.3565,.5933,0;1.3645,3.0439,0;3.0136,-.7575,0;-1.2328,2.54,0;-1.2358,4.5399,0;-1.2412,8.0503,0;.0601,7.3055,0;-2.5402,7.3015,0;.0635,5.8009,0;-2.539,5.7969,0;.0636,4.2919,0;5.5979,-.4904,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;4.4295,-.0411,0;4.3927,5.1789,0;4.4817,4.3175,0;6.5862,5.8409,0;5.7957,6.1945,0;3.6694,1.321,0;6.7643,4.118,0;-1.6662,2.7893,0;
Duplicates	CHEMBL103848_s0_p0_t1;CHEMBL103848_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p0_t1.sdf