CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111630_s0_p7 (12689)

Formula C₂₆H₃₆N₆O₇

MW 544.61

InChIKey BXBSAWMXVBQUSF-NIIIQCNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.37

logP 2.0027

PSA 171.97

MR 156.665

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.63854

PM7_Total_Energy_ev -6862.61948

PM7_Electronic_Energy_ev -62971.97037

PM7_Dipole_Debye 18.64618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 545.31

PM7_COSMO_Volue_cubic_ang 635.92

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.605410489157842

OPENEYE_Name (2~{S},3~{R})-3-[[(3~{S})-1-[amino(azaniumylidene)methyl]-3-piperidyl]methyl]-4-oxo-1-[4-(3-phenoxypropoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylate

SMILES c1ccc(cc1)OCCCOC(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)[O-])CC4CCCN(C4)C(=[NH2+])N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@@H]1CCCN(C1)C(=[NH2])N)OCCCOc1ccccc1

InChI 1/C26H36N6O7/c27-24(28)31-9-4-6-18(17-31)16-20-21(23(34)35)32(22(20)33)25(36)29-10-12-30(13-11-29)26(37)39-15-5-14-38-19-7-2-1-3-8-19/h1-3,7-8,18,20-21H,4-6,9-17H2,(H3,27,28)(H,34,35)/f/h27-28H2

InChI_3D 1S/C26H37N6O7/c27-24(28)31-9-4-6-18(17-31)16-20-21(23(34)35)32(22(20)33)25(36)29-10-12-30(13-11-29)26(37)39-15-5-14-38-19-7-2-1-3-8-19/h1-3,7-8,18,20-21H,4-6,9-17,27-28H2,(H,34,35)/t18-,20+,21-/m0/s1

AuxInfo 1/1/N:1,2,3,12,24,13,4,5,14,15,16,17,18,25,26,23,19,22,6,20,21,7,8,9,10,11,27,32,30,31,29,28,33,34,37,35,36,38,39/E:(2,3)(7,8)(10,11)(12,13)(27,28)(34,35)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;;;s15;s16;;s7;s8s20;s13s19;s20s22;;s24;s24;d9;s7s10s21;s9s14s19;s10s15s16;s11s17s18;s9;d7;d8;d10;d11;s8;s6s25;s11s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s27;/rC:13.2001,1.1877,0;12.3815,.6133,0;13.1178,2.1843,0;11.4713,1.0398,0;12.2076,2.6109,0;11.3797,2.0408,0;2.7433,-1.7483,0;1.2029,-3.3689,0;0,3.7604,0;3.989,-3.1129,0;7.2784,-.8191,0;-.8675,.4975,0;;-.8675,1.5027,0;4.7213,-1.5448,0;5.7136,-2.9678,0;5.5457,-.9699,0;6.538,-2.3929,0;.8675,1.5027,0;1.8031,-2.0885,0;2.1432,-3.0287,0;.8675,.4975,0;1.4629,-1.1481,0;8.8337,1.3212,0;9.6539,1.8932,0;8.0134,.7492,0;.866,4.2604,0;3.0835,-2.6886,0;0,2.0104,0;4.8092,-2.5409,0;6.4581,-1.3911,0;-.866,4.2604,0;3.1677,-.8428,0;.4381,-2.7247,0;4.0742,-4.1093,0;8.1839,-1.2435,0;1.0273,-4.3534,0;10.4742,2.4652,0;7.1932,.1772,0;13.6528,.9755,0;12.4248,.1152,0;13.5283,2.4697,0;11.062,.7526,0;12.1664,3.1092,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.2383,-1.6742,0;4.5104,-1.0915,0;6.0661,-3.3224,0;5.4252,-3.3763,0;5.1922,-.6164,0;5.8317,-.5598,0;7.0217,-2.2663,0;6.7476,-2.8469,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3329,-2.2586,0;2.3133,-3.4989,0;1.36,.5838,0;.9927,-1.3182,0;1.933,-.978,0;9.1197,.9111,0;8.5477,1.7313,0;9.368,2.3033,0;9.9399,1.4831,0;8.2994,.3391,0;7.7274,1.1593,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;1.299,4.0104,0;

Duplicates CHEMBL111630_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111630_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111630_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111630_s0_p7.sdf

Formula	C₂₆H₃₆N₆O₇
MW	544.61
InChIKey	BXBSAWMXVBQUSF-NIIIQCNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.37
logP	2.0027
PSA	171.97
MR	156.665
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.63854
PM7_Total_Energy_ev	-6862.61948
PM7_Electronic_Energy_ev	-62971.97037
PM7_Dipole_Debye	18.64618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	545.31
PM7_COSMO_Volue_cubic_ang	635.92
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.605410489157842
OPENEYE_Name	(2~{S},3~{R})-3-[[(3~{S})-1-[amino(azaniumylidene)methyl]-3-piperidyl]methyl]-4-oxo-1-[4-(3-phenoxypropoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
SMILES	c1ccc(cc1)OCCCOC(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)[O-])CC4CCCN(C4)C(=[NH2+])N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@@H]1CCCN(C1)C(=[NH2])N)OCCCOc1ccccc1
InChI	1/C26H36N6O7/c27-24(28)31-9-4-6-18(17-31)16-20-21(23(34)35)32(22(20)33)25(36)29-10-12-30(13-11-29)26(37)39-15-5-14-38-19-7-2-1-3-8-19/h1-3,7-8,18,20-21H,4-6,9-17H2,(H3,27,28)(H,34,35)/f/h27-28H2
InChI_3D	1S/C26H37N6O7/c27-24(28)31-9-4-6-18(17-31)16-20-21(23(34)35)32(22(20)33)25(36)29-10-12-30(13-11-29)26(37)39-15-5-14-38-19-7-2-1-3-8-19/h1-3,7-8,18,20-21H,4-6,9-17,27-28H2,(H,34,35)/t18-,20+,21-/m0/s1
AuxInfo	1/1/N:1,2,3,12,24,13,4,5,14,15,16,17,18,25,26,23,19,22,6,20,21,7,8,9,10,11,27,32,30,31,29,28,33,34,37,35,36,38,39/E:(2,3)(7,8)(10,11)(12,13)(27,28)(34,35)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;;;s15;s16;;s7;s8s20;s13s19;s20s22;;s24;s24;d9;s7s10s21;s9s14s19;s10s15s16;s11s17s18;s9;d7;d8;d10;d11;s8;s6s25;s11s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s27;/rC:13.2001,1.1877,0;12.3815,.6133,0;13.1178,2.1843,0;11.4713,1.0398,0;12.2076,2.6109,0;11.3797,2.0408,0;2.7433,-1.7483,0;1.2029,-3.3689,0;0,3.7604,0;3.989,-3.1129,0;7.2784,-.8191,0;-.8675,.4975,0;;-.8675,1.5027,0;4.7213,-1.5448,0;5.7136,-2.9678,0;5.5457,-.9699,0;6.538,-2.3929,0;.8675,1.5027,0;1.8031,-2.0885,0;2.1432,-3.0287,0;.8675,.4975,0;1.4629,-1.1481,0;8.8337,1.3212,0;9.6539,1.8932,0;8.0134,.7492,0;.866,4.2604,0;3.0835,-2.6886,0;0,2.0104,0;4.8092,-2.5409,0;6.4581,-1.3911,0;-.866,4.2604,0;3.1677,-.8428,0;.4381,-2.7247,0;4.0742,-4.1093,0;8.1839,-1.2435,0;1.0273,-4.3534,0;10.4742,2.4652,0;7.1932,.1772,0;13.6528,.9755,0;12.4248,.1152,0;13.5283,2.4697,0;11.062,.7526,0;12.1664,3.1092,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.2383,-1.6742,0;4.5104,-1.0915,0;6.0661,-3.3224,0;5.4252,-3.3763,0;5.1922,-.6164,0;5.8317,-.5598,0;7.0217,-2.2663,0;6.7476,-2.8469,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3329,-2.2586,0;2.3133,-3.4989,0;1.36,.5838,0;.9927,-1.3182,0;1.933,-.978,0;9.1197,.9111,0;8.5477,1.7313,0;9.368,2.3033,0;9.9399,1.4831,0;8.2994,.3391,0;7.7274,1.1593,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;1.299,4.0104,0;
Duplicates	CHEMBL111630_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111630_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111630_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111630_s0_p7.sdf