CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9927_t0 (4546)

Formula C₂₄H₂₉N₅O₃

MW 435.52

InChIKey ACWBQPMHZXGDFX-MFNJDMHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.1617

PSA 112.07

MR 122.954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.859

PM7_Total_Energy_ev -5155.31901

PM7_Electronic_Energy_ev -48737.60881

PM7_Dipole_Debye 8.83589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 427.41

PM7_COSMO_Volue_cubic_ang 538.52

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -5.253

PM7_Electronigativity_ev 5.253

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 3.2394938952805825

OPENEYE_Name (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)CN(C(=O)CCCC)C(C(=O)O)C(C)C)c3nnn[nH]3

Canonical_SMILES CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1

InChI 1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/f/h25,31H

InChI_3D 1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

AuxInfo 1/1/N:16,17,18,21,22,1,2,3,4,20,7,8,5,6,19,24,12,9,10,11,14,23,13,15,25,28,26,27,29,30,31,32/E:(2,3)(11,12)(13,14)(25,26)(27,28)(31,32)/F:16,17,18,21,22,1,2,3,4,20,7,8,5,6,19,24,12,9,10,11,14,23,13,15,28,25,27,26,29,30,32,31/E:(2,3)(11,12)(13,14)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;s11;;;;;;s12;s14;s16;s20s21;s15;s17s18s23;d13;s25;d26;s13s27;s14s19s23;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s32;/rC:-3.5769,1.1605,0;-2.8359,1.8321,0;-3.3714,.1818,0;-1.8798,1.5219,0;-2.9565,-1.7722,0;-1.2586,-1.4158,0;-2.75,-2.756,0;-1.052,-2.3995,0;-2.2098,-1.1071,0;-2.4152,-.1284,0;-1.6646,.5401,0;-1.7967,-3.0746,0;;-.4355,-5.3434,0;-2.7979,-4.9544,0;2.5438,-2.6743,0;-2.2082,-7.1113,0;-.7961,-7.1889,0;-1.5913,-4.0533,0;.3093,-4.6761,0;1.7989,-3.3416,0;1.0541,-4.0088,0;-2.1306,-5.6992,0;-1.4634,-6.444,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.3858,-5.0319,0;-.2301,-6.322,0;-2.4865,-4.0041,0;-3.7766,-5.1598,0;-4.0525,1.3148,0;-2.9408,2.321,0;-3.7433,-.1524,0;-1.5094,1.8577,0;-3.4315,-1.6158,0;-.8866,-1.0816,0;-3.1234,-3.0885,0;-.5764,-2.5538,0;2.2101,-2.3019,0;2.8774,-3.0467,0;2.9162,-2.3407,0;-1.8746,-7.4837,0;-2.5418,-6.7389,0;-2.5806,-7.4449,0;-1.1685,-7.5225,0;-.4237,-6.8552,0;-.4625,-7.5613,0;-2.0806,-4.156,0;-1.1019,-3.9505,0;.6429,-5.0485,0;-.0244,-4.3037,0;2.1326,-3.714,0;1.4653,-2.9692,0;1.3877,-4.3812,0;.7205,-3.6364,0;-2.5031,-6.0328,0;-1.091,-6.1104,0;.8065,1.0909,0;-4.1102,-4.7874,0;

Duplicates ChEBI9927_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9927_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9927_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9927_t0.sdf

Formula	C₂₄H₂₉N₅O₃
MW	435.52
InChIKey	ACWBQPMHZXGDFX-MFNJDMHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.1617
PSA	112.07
MR	122.954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.859
PM7_Total_Energy_ev	-5155.31901
PM7_Electronic_Energy_ev	-48737.60881
PM7_Dipole_Debye	8.83589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	427.41
PM7_COSMO_Volue_cubic_ang	538.52
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-5.253
PM7_Electronigativity_ev	5.253
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	3.2394938952805825
OPENEYE_Name	(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)CN(C(=O)CCCC)C(C(=O)O)C(C)C)c3nnn[nH]3
Canonical_SMILES	CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
InChI	1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/f/h25,31H
InChI_3D	1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
AuxInfo	1/1/N:16,17,18,21,22,1,2,3,4,20,7,8,5,6,19,24,12,9,10,11,14,23,13,15,25,28,26,27,29,30,31,32/E:(2,3)(11,12)(13,14)(25,26)(27,28)(31,32)/F:16,17,18,21,22,1,2,3,4,20,7,8,5,6,19,24,12,9,10,11,14,23,13,15,28,25,27,26,29,30,32,31/E:(2,3)(11,12)(13,14)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;s11;;;;;;s12;s14;s16;s20s21;s15;s17s18s23;d13;s25;d26;s13s27;s14s19s23;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s32;/rC:-3.5769,1.1605,0;-2.8359,1.8321,0;-3.3714,.1818,0;-1.8798,1.5219,0;-2.9565,-1.7722,0;-1.2586,-1.4158,0;-2.75,-2.756,0;-1.052,-2.3995,0;-2.2098,-1.1071,0;-2.4152,-.1284,0;-1.6646,.5401,0;-1.7967,-3.0746,0;;-.4355,-5.3434,0;-2.7979,-4.9544,0;2.5438,-2.6743,0;-2.2082,-7.1113,0;-.7961,-7.1889,0;-1.5913,-4.0533,0;.3093,-4.6761,0;1.7989,-3.3416,0;1.0541,-4.0088,0;-2.1306,-5.6992,0;-1.4634,-6.444,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.3858,-5.0319,0;-.2301,-6.322,0;-2.4865,-4.0041,0;-3.7766,-5.1598,0;-4.0525,1.3148,0;-2.9408,2.321,0;-3.7433,-.1524,0;-1.5094,1.8577,0;-3.4315,-1.6158,0;-.8866,-1.0816,0;-3.1234,-3.0885,0;-.5764,-2.5538,0;2.2101,-2.3019,0;2.8774,-3.0467,0;2.9162,-2.3407,0;-1.8746,-7.4837,0;-2.5418,-6.7389,0;-2.5806,-7.4449,0;-1.1685,-7.5225,0;-.4237,-6.8552,0;-.4625,-7.5613,0;-2.0806,-4.156,0;-1.1019,-3.9505,0;.6429,-5.0485,0;-.0244,-4.3037,0;2.1326,-3.714,0;1.4653,-2.9692,0;1.3877,-4.3812,0;.7205,-3.6364,0;-2.5031,-6.0328,0;-1.091,-6.1104,0;.8065,1.0909,0;-4.1102,-4.7874,0;
Duplicates	ChEBI9927_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9927_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9927_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9927_t0.sdf