CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110542_s0_p0 (11402)

Formula C₂₂H₃₂N₆O₃

MW 428.53

InChIKey CBQAYBBYWCCJQH-STRITICINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 1.6581

PSA 131.62

MR 125.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.37691

PM7_Total_Energy_ev -5137.87168

PM7_Electronic_Energy_ev -49018.20798

PM7_Dipole_Debye 5.01709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 410.3

PM7_COSMO_Volue_cubic_ang 539.68

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 1.9931457756969568

OPENEYE_Name (6~{R},8~{a}~{S})-~{N}-(4-guanidinobutyl)-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

SMILES c1ccc(cc1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCNC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1

InChI 1/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/f/h23,25-26H,24H2

InChI_3D 1S/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/t17-,18+/m0/s1

AuxInfo 1/1/N:1,2,3,19,20,4,5,17,13,12,18,21,22,14,11,6,16,15,9,7,8,10,23,26,27,28,25,24,31,29,30/E:(2,3)(6,7)(23,24)/F:m/E:(2,3)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s12;;s8s12;s13s14;s6;s9s17;;s19;s19;s20;w10;s7s15s16;s9s11s14;s10;s8s21;s10s22;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;/rC:-.8821,6.5137,0;-.0131,6.0187,0;-1.7481,6.0136,0;-.0102,5.0135,0;-1.7452,5.0084,0;-.8762,4.5033,0;.868,-.4979,0;4.2093,-1.1877,0;-.8675,1.5033,0;-.121,-5.6875,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;2.4772,-3.1876,0;1.6111,-3.6876,0;3.3432,-2.6876,0;.7451,-4.1875,0;.745,-6.1875,0;1.736,-.0013,0;0,1.0058,0;-.987,-6.1875,0;4.2093,-2.1877,0;-.1209,-4.6875,0;.8674,-1.4979,0;5.0754,-.6877,0;-1.732,1.0008,0;-.8835,7.0137,0;.4188,6.2706,0;-2.1815,6.263,0;.4243,4.766,0;-2.1782,4.7585,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.2272,-2.7546,0;2.7272,-3.6206,0;1.8611,-4.1206,0;1.3612,-3.2545,0;3.0932,-2.2546,0;3.5932,-3.1206,0;.9951,-4.6206,0;.4951,-3.7545,0;1.1781,-5.9375,0;-.987,-6.6875,0;-1.42,-5.9375,0;4.6423,-2.4377,0;-.5539,-4.4375,0;

Duplicates CHEMBL110542_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p0.sdf

Formula	C₂₂H₃₂N₆O₃
MW	428.53
InChIKey	CBQAYBBYWCCJQH-STRITICINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	1.6581
PSA	131.62
MR	125.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.37691
PM7_Total_Energy_ev	-5137.87168
PM7_Electronic_Energy_ev	-49018.20798
PM7_Dipole_Debye	5.01709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	410.3
PM7_COSMO_Volue_cubic_ang	539.68
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	1.9931457756969568
OPENEYE_Name	(6~{R},8~{a}~{S})-~{N}-(4-guanidinobutyl)-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1ccc(cc1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCNC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1
InChI	1/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/f/h23,25-26H,24H2
InChI_3D	1S/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/t17-,18+/m0/s1
AuxInfo	1/1/N:1,2,3,19,20,4,5,17,13,12,18,21,22,14,11,6,16,15,9,7,8,10,23,26,27,28,25,24,31,29,30/E:(2,3)(6,7)(23,24)/F:m/E:(2,3)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s12;;s8s12;s13s14;s6;s9s17;;s19;s19;s20;w10;s7s15s16;s9s11s14;s10;s8s21;s10s22;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;/rC:-.8821,6.5137,0;-.0131,6.0187,0;-1.7481,6.0136,0;-.0102,5.0135,0;-1.7452,5.0084,0;-.8762,4.5033,0;.868,-.4979,0;4.2093,-1.1877,0;-.8675,1.5033,0;-.121,-5.6875,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;2.4772,-3.1876,0;1.6111,-3.6876,0;3.3432,-2.6876,0;.7451,-4.1875,0;.745,-6.1875,0;1.736,-.0013,0;0,1.0058,0;-.987,-6.1875,0;4.2093,-2.1877,0;-.1209,-4.6875,0;.8674,-1.4979,0;5.0754,-.6877,0;-1.732,1.0008,0;-.8835,7.0137,0;.4188,6.2706,0;-2.1815,6.263,0;.4243,4.766,0;-2.1782,4.7585,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.2272,-2.7546,0;2.7272,-3.6206,0;1.8611,-4.1206,0;1.3612,-3.2545,0;3.0932,-2.2546,0;3.5932,-3.1206,0;.9951,-4.6206,0;.4951,-3.7545,0;1.1781,-5.9375,0;-.987,-6.6875,0;-1.42,-5.9375,0;4.6423,-2.4377,0;-.5539,-4.4375,0;
Duplicates	CHEMBL110542_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p0.sdf