CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111173_s0_p0 (12140)

Formula C₂₇H₃₉N₇O₅

MW 541.65

InChIKey WVDJVHGRJXQSFS-CCNQOBAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.64

logP 2.3062

PSA 163.37

MR 160.7

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.58422

PM7_Total_Energy_ev -6622.3629

PM7_Electronic_Energy_ev -65489.23825

PM7_Dipole_Debye 4.82252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 560.07

PM7_COSMO_Volue_cubic_ang 664.73

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.584685661338893

OPENEYE_Name (2~{S},3~{R})-3-[[(3~{S})-1-carbamimidoyl-3-piperidyl]methyl]-4-oxo-1-[4-(4-phenylbutylcarbamoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid

SMILES c1ccc(cc1)CCCCNC(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)O)CC4CCCN(C4)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@@H]1CCCN(C1)C(=N)N)NCCCCc1ccccc1

InChI 1/C27H39N7O5/c28-25(29)33-12-6-10-20(18-33)17-21-22(24(36)37)34(23(21)35)27(39)32-15-13-31(14-16-32)26(38)30-11-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,20-22H,4-6,9-18H2,(H3,28,29)(H,30,38)(H,36,37)/f/h28,30,36H,29H2

InChI_3D 1S/C27H39N7O5/c28-25(29)33-12-6-10-20(18-33)17-21-22(24(36)37)34(23(21)35)27(39)32-15-13-31(14-16-32)26(38)30-11-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,20-22H,4-6,9-18H2,(H3,28,29)(H,30,38)(H,36,37)/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:1,2,3,25,26,12,4,5,23,13,27,14,17,18,15,16,24,19,6,22,20,21,7,8,9,11,10,28,33,34,32,31,30,29,35,36,39,38,37/E:(2,3)(7,8)(13,14)(15,16)(28,29)(36,37)/F:1,2,3,25,26,12,4,5,23,13,27,14,17,18,15,16,24,19,6,22,20,21,7,8,9,11,10,28,33,34,32,31,30,29,35,39,36,38,37/E:(2,3)(7,8)(13,14)(15,16)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;;;s15;s16;;s7;s8s20;s13s19;s6;s20s22;s23;s25;s26;w9;s7s10s21;s9s14s19;s10s15s16;s11s17s18;s9;s11s27;d7;d8;d10;d11;s8;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;s27;s28;s33;s33;s34;s39;/rC:12.9435,4.1871,0;13.0316,3.191,0;12.0392,4.6141,0;12.2071,2.616,0;11.2147,4.0392,0;11.2945,3.0372,0;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;10.4742,2.4652,0;1.4629,-1.1481,0;9.6539,1.8932,0;8.8337,1.3212,0;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;7.1932,.1772,0;3.1677,-.8428,0;1.0273,-4.3534,0;4.0742,-4.1093,0;8.1839,-1.2435,0;.4381,-2.7247,0;13.3536,4.4731,0;13.4847,2.9794,0;11.9973,5.1124,0;12.2512,2.1179,0;10.7626,4.2527,0;-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;10.7602,2.0551,0;10.1882,2.8753,0;.9927,-1.3182,0;1.933,-.978,0;9.9399,1.4831,0;9.368,2.3033,0;9.1197,.9111,0;8.5477,1.7313,0;8.2994,.3391,0;7.7274,1.1593,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;6.7404,.3894,0;-.0321,-2.8948,0;

Duplicates CHEMBL111173_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111173_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111173_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111173_s0_p0.sdf

Formula	C₂₇H₃₉N₇O₅
MW	541.65
InChIKey	WVDJVHGRJXQSFS-CCNQOBAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.64
logP	2.3062
PSA	163.37
MR	160.7
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.58422
PM7_Total_Energy_ev	-6622.3629
PM7_Electronic_Energy_ev	-65489.23825
PM7_Dipole_Debye	4.82252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	560.07
PM7_COSMO_Volue_cubic_ang	664.73
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.584685661338893
OPENEYE_Name	(2~{S},3~{R})-3-[[(3~{S})-1-carbamimidoyl-3-piperidyl]methyl]-4-oxo-1-[4-(4-phenylbutylcarbamoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
SMILES	c1ccc(cc1)CCCCNC(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)O)CC4CCCN(C4)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@@H]1CCCN(C1)C(=N)N)NCCCCc1ccccc1
InChI	1/C27H39N7O5/c28-25(29)33-12-6-10-20(18-33)17-21-22(24(36)37)34(23(21)35)27(39)32-15-13-31(14-16-32)26(38)30-11-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,20-22H,4-6,9-18H2,(H3,28,29)(H,30,38)(H,36,37)/f/h28,30,36H,29H2
InChI_3D	1S/C27H39N7O5/c28-25(29)33-12-6-10-20(18-33)17-21-22(24(36)37)34(23(21)35)27(39)32-15-13-31(14-16-32)26(38)30-11-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,20-22H,4-6,9-18H2,(H3,28,29)(H,30,38)(H,36,37)/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:1,2,3,25,26,12,4,5,23,13,27,14,17,18,15,16,24,19,6,22,20,21,7,8,9,11,10,28,33,34,32,31,30,29,35,36,39,38,37/E:(2,3)(7,8)(13,14)(15,16)(28,29)(36,37)/F:1,2,3,25,26,12,4,5,23,13,27,14,17,18,15,16,24,19,6,22,20,21,7,8,9,11,10,28,33,34,32,31,30,29,35,39,36,38,37/E:(2,3)(7,8)(13,14)(15,16)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;;;s15;s16;;s7;s8s20;s13s19;s6;s20s22;s23;s25;s26;w9;s7s10s21;s9s14s19;s10s15s16;s11s17s18;s9;s11s27;d7;d8;d10;d11;s8;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;s27;s28;s33;s33;s34;s39;/rC:12.9435,4.1871,0;13.0316,3.191,0;12.0392,4.6141,0;12.2071,2.616,0;11.2147,4.0392,0;11.2945,3.0372,0;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;10.4742,2.4652,0;1.4629,-1.1481,0;9.6539,1.8932,0;8.8337,1.3212,0;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;7.1932,.1772,0;3.1677,-.8428,0;1.0273,-4.3534,0;4.0742,-4.1093,0;8.1839,-1.2435,0;.4381,-2.7247,0;13.3536,4.4731,0;13.4847,2.9794,0;11.9973,5.1124,0;12.2512,2.1179,0;10.7626,4.2527,0;-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;10.7602,2.0551,0;10.1882,2.8753,0;.9927,-1.3182,0;1.933,-.978,0;9.9399,1.4831,0;9.368,2.3033,0;9.1197,.9111,0;8.5477,1.7313,0;8.2994,.3391,0;7.7274,1.1593,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;6.7404,.3894,0;-.0321,-2.8948,0;
Duplicates	CHEMBL111173_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111173_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111173_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111173_s0_p0.sdf