CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107493_p0 (8001)

Formula C₂₃H₃₉N₇O₅

MW 493.61

InChIKey FIYVZQGLSZYNFI-GZTFIZLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.68

logP 1.7044

PSA 154.87

MR 145.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.29005

PM7_Total_Energy_ev -6131.95122

PM7_Electronic_Energy_ev -59626.27173

PM7_Dipole_Debye 13.27464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev 0.631

PM7_COSMO_Area_square_ang 506.43

PM7_COSMO_Volue_cubic_ang 612.21

PM7_Electron_Affinity_ev -0.631

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 9.574

PM7_Global_Hardness_ev 4.787

PM7_Global_Softness_ev 0.20889910173386256

PM7_Chemical_Potential_ev -4.156

PM7_Electronigativity_ev 4.156

PM7_Back_Donation_Energy_ev -1.19675

PM7_Electrophilicity_ev 1.8040877376227282

OPENEYE_Name ~{tert}-butyl 4-[(3~{R},4~{S})-3-(3-guanidinopropyl)-2-oxo-4-(piperidine-1-carbonyl)azetidine-1-carbonyl]piperazine-1-carboxylate

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)N3CCCCC3)CCCN=C(N)N

Canonical_SMILES O=C(N1C(=O)[C@@H]([C@H]1C(=O)N1CCCCC1)CCCN=C(N)N)N1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C23H39N7O5/c1-23(2,3)35-22(34)29-14-12-28(13-15-29)21(33)30-17(19(32)27-10-5-4-6-11-27)16(18(30)31)8-7-9-26-20(24)25/h16-17H,4-15H2,1-3H3,(H4,24,25,26)/f/h24-25H2

InChI_3D 1S/C23H39N7O5/c1-23(2,3)35-22(34)29-14-12-28(13-15-29)21(33)30-17(19(32)27-10-5-4-6-11-27)16(18(30)31)8-7-9-26-20(24)25/h16-17H,4-15H2,1-3H3,(H4,24,25,26)/t16-,17+/m1/s1

AuxInfo 1/1/N:17,18,19,6,7,8,21,20,22,9,10,11,12,13,14,15,16,1,2,3,4,5,23,29,30,24,26,27,28,25,31,32,33,34,35/E:(1,2,3)(5,6)(10,11)(12,13)(14,15)(24,25)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;;s11;s12;s1;s2s15;;;;s15;s20;s21;s17s18s19;d3s22;s1s4s16;s2s9s10;s4s11s12;s5s13s14;s3;s3;d1;d2;d4;d5;s5s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s30;s30;/rC:-1.232,4.8763,0;0,3.0104,0;-6.0621,5.5104,0;1.3243,4.8293,0;2.3622,8.7028,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5498,6.0514,0;.8741,6.5004,0;2.8099,7.0222,0;1.1342,7.4712,0;-1.732,4.0104,0;-.866,3.5104,0;2.1727,11.3418,0;2.8799,10.1171,0;.948,10.6347,0;-2.598,4.5104,0;-3.464,5.0104,0;-4.3301,5.5104,0;1.9139,10.3759,0;-5.1961,6.0104,0;-.3661,4.3764,0;0,2.0104,0;1.5831,5.7952,0;2.1034,7.7369,0;-6.9281,6.0104,0;-6.0621,4.5104,0;-1.4908,5.8422,0;.866,3.5104,0;2.0314,4.1222,0;3.3281,8.9617,0;1.6551,9.4099,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5924,5.5532,0;3.0478,6.0073,0;.4207,6.7112,0;.588,6.0902,0;3.2626,6.81,0;3.0983,7.4307,0;1.0887,7.9691,0;.636,7.5138,0;-1.982,3.5773,0;-1.116,3.0774,0;1.6898,11.4712,0;2.6557,11.2124,0;2.3022,11.8248,0;3.0093,10.6,0;2.7504,9.6341,0;3.3628,9.9876,0;.8186,10.1517,0;1.0774,11.1177,0;.465,10.7641,0;-2.348,4.9434,0;-2.848,4.0773,0;-3.214,5.4434,0;-3.714,4.5773,0;-4.0801,5.9434,0;-4.5801,5.0773,0;-6.9281,6.5104,0;-7.3611,5.7604,0;-6.4951,4.2604,0;-5.6291,4.2604,0;

Duplicates CHEMBL107493_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107493_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107493_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107493_p0.sdf

Formula	C₂₃H₃₉N₇O₅
MW	493.61
InChIKey	FIYVZQGLSZYNFI-GZTFIZLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.68
logP	1.7044
PSA	154.87
MR	145.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.29005
PM7_Total_Energy_ev	-6131.95122
PM7_Electronic_Energy_ev	-59626.27173
PM7_Dipole_Debye	13.27464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	0.631
PM7_COSMO_Area_square_ang	506.43
PM7_COSMO_Volue_cubic_ang	612.21
PM7_Electron_Affinity_ev	-0.631
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	9.574
PM7_Global_Hardness_ev	4.787
PM7_Global_Softness_ev	0.20889910173386256
PM7_Chemical_Potential_ev	-4.156
PM7_Electronigativity_ev	4.156
PM7_Back_Donation_Energy_ev	-1.19675
PM7_Electrophilicity_ev	1.8040877376227282
OPENEYE_Name	~{tert}-butyl 4-[(3~{R},4~{S})-3-(3-guanidinopropyl)-2-oxo-4-(piperidine-1-carbonyl)azetidine-1-carbonyl]piperazine-1-carboxylate
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)N3CCCCC3)CCCN=C(N)N
Canonical_SMILES	O=C(N1C(=O)[C@@H]([C@H]1C(=O)N1CCCCC1)CCCN=C(N)N)N1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C23H39N7O5/c1-23(2,3)35-22(34)29-14-12-28(13-15-29)21(33)30-17(19(32)27-10-5-4-6-11-27)16(18(30)31)8-7-9-26-20(24)25/h16-17H,4-15H2,1-3H3,(H4,24,25,26)/f/h24-25H2
InChI_3D	1S/C23H39N7O5/c1-23(2,3)35-22(34)29-14-12-28(13-15-29)21(33)30-17(19(32)27-10-5-4-6-11-27)16(18(30)31)8-7-9-26-20(24)25/h16-17H,4-15H2,1-3H3,(H4,24,25,26)/t16-,17+/m1/s1
AuxInfo	1/1/N:17,18,19,6,7,8,21,20,22,9,10,11,12,13,14,15,16,1,2,3,4,5,23,29,30,24,26,27,28,25,31,32,33,34,35/E:(1,2,3)(5,6)(10,11)(12,13)(14,15)(24,25)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;;s11;s12;s1;s2s15;;;;s15;s20;s21;s17s18s19;d3s22;s1s4s16;s2s9s10;s4s11s12;s5s13s14;s3;s3;d1;d2;d4;d5;s5s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s30;s30;/rC:-1.232,4.8763,0;0,3.0104,0;-6.0621,5.5104,0;1.3243,4.8293,0;2.3622,8.7028,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5498,6.0514,0;.8741,6.5004,0;2.8099,7.0222,0;1.1342,7.4712,0;-1.732,4.0104,0;-.866,3.5104,0;2.1727,11.3418,0;2.8799,10.1171,0;.948,10.6347,0;-2.598,4.5104,0;-3.464,5.0104,0;-4.3301,5.5104,0;1.9139,10.3759,0;-5.1961,6.0104,0;-.3661,4.3764,0;0,2.0104,0;1.5831,5.7952,0;2.1034,7.7369,0;-6.9281,6.0104,0;-6.0621,4.5104,0;-1.4908,5.8422,0;.866,3.5104,0;2.0314,4.1222,0;3.3281,8.9617,0;1.6551,9.4099,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5924,5.5532,0;3.0478,6.0073,0;.4207,6.7112,0;.588,6.0902,0;3.2626,6.81,0;3.0983,7.4307,0;1.0887,7.9691,0;.636,7.5138,0;-1.982,3.5773,0;-1.116,3.0774,0;1.6898,11.4712,0;2.6557,11.2124,0;2.3022,11.8248,0;3.0093,10.6,0;2.7504,9.6341,0;3.3628,9.9876,0;.8186,10.1517,0;1.0774,11.1177,0;.465,10.7641,0;-2.348,4.9434,0;-2.848,4.0773,0;-3.214,5.4434,0;-3.714,4.5773,0;-4.0801,5.9434,0;-4.5801,5.0773,0;-6.9281,6.5104,0;-7.3611,5.7604,0;-6.4951,4.2604,0;-5.6291,4.2604,0;
Duplicates	CHEMBL107493_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107493_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107493_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107493_p0.sdf