CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06858_s0_p0 (6175)

Formula C₂₃H₃₅N₅O₂

MW 413.56

InChIKey MMLOIDMSBRJZAE-ZHEBEQIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.8001

PSA 111.31

MR 123.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.02532

PM7_Total_Energy_ev -4819.2154

PM7_Electronic_Energy_ev -46337.75648

PM7_Dipole_Debye 9.55427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 414.4

PM7_COSMO_Volue_cubic_ang 544.34

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.6930008840385318

OPENEYE_Name (2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)CNC1CCCCCCC1)NCc1ccc(cc1)C(=N)N

InChI 1/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/f/h24,27H,25H2

InChI_3D 1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,17,18,16,3,4,1,2,19,22,23,6,5,21,20,9,7,8,24,26,28,27,25,30,29/E:(2,3)(4,5)(7,8)(10,11)(12,13)(24,25)/F:m/E:(2,3)(4,5)(7,8)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;s12;;s15;s13;s14;s15;s8s16;s17s18;s6;s9;w7;s9s19s20;s7;s8s22;s21s23;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;/rC:5.8887,-1.0964,0;6.5971,.4873,0;4.9711,-.686,0;5.6795,.8978,0;6.697,-.5077,0;4.8618,.3132,0;7.6099,-.916,0;2.2261,.5435,0;.4993,2.5426,0;-2.8208,7.3765,0;-3.3256,6.5033,0;-1.8503,7.6375,0;-3.0695,5.5315,0;-.9821,7.1313,0;;1.0015,0,0;-2.2013,5.0252,0;-.726,6.1595,0;-.3065,.9518,0;1.3133,.9518,0;-1.237,5.2899,0;3.949,.7215,0;-.3675,3.0413,0;8.4199,-.3296,0;.5008,1.5426,0;7.7127,-1.9107,0;3.0362,1.1299,0;-1.2343,3.54,0;2.3289,-.4512,0;1.3645,3.0439,0;5.9408,-1.5937,0;7.0025,.7799,0;4.5669,-.9804,0;5.6296,1.3953,0;-2.821,7.8765,0;-3.3038,7.506,0;-3.6785,6.8575,0;-3.7593,6.2546,0;-1.4958,7.9901,0;-2.0999,8.0707,0;-3.5695,5.5336,0;-3.201,5.0491,0;-.4821,7.1292,0;-.8506,7.6137,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5551,4.6719,0;-1.9501,4.5929,0;-.3747,5.8036,0;-.2916,6.4071,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.7544,5.159,0;3.7448,.2651,0;4.1532,1.1779,0;-.6169,2.6079,0;-.1182,3.4747,0;8.8763,-.5338,0;7.3076,-2.2039,0;8.1691,-2.1149,0;2.9848,1.6272,0;-1.6669,3.2893,0;

Duplicates DB06858_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p0.sdf

Formula	C₂₃H₃₅N₅O₂
MW	413.56
InChIKey	MMLOIDMSBRJZAE-ZHEBEQIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.8001
PSA	111.31
MR	123.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.02532
PM7_Total_Energy_ev	-4819.2154
PM7_Electronic_Energy_ev	-46337.75648
PM7_Dipole_Debye	9.55427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	414.4
PM7_COSMO_Volue_cubic_ang	544.34
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.6930008840385318
OPENEYE_Name	(2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)CNC1CCCCCCC1)NCc1ccc(cc1)C(=N)N
InChI	1/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/f/h24,27H,25H2
InChI_3D	1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,17,18,16,3,4,1,2,19,22,23,6,5,21,20,9,7,8,24,26,28,27,25,30,29/E:(2,3)(4,5)(7,8)(10,11)(12,13)(24,25)/F:m/E:(2,3)(4,5)(7,8)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;s12;;s15;s13;s14;s15;s8s16;s17s18;s6;s9;w7;s9s19s20;s7;s8s22;s21s23;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;/rC:5.8887,-1.0964,0;6.5971,.4873,0;4.9711,-.686,0;5.6795,.8978,0;6.697,-.5077,0;4.8618,.3132,0;7.6099,-.916,0;2.2261,.5435,0;.4993,2.5426,0;-2.8208,7.3765,0;-3.3256,6.5033,0;-1.8503,7.6375,0;-3.0695,5.5315,0;-.9821,7.1313,0;;1.0015,0,0;-2.2013,5.0252,0;-.726,6.1595,0;-.3065,.9518,0;1.3133,.9518,0;-1.237,5.2899,0;3.949,.7215,0;-.3675,3.0413,0;8.4199,-.3296,0;.5008,1.5426,0;7.7127,-1.9107,0;3.0362,1.1299,0;-1.2343,3.54,0;2.3289,-.4512,0;1.3645,3.0439,0;5.9408,-1.5937,0;7.0025,.7799,0;4.5669,-.9804,0;5.6296,1.3953,0;-2.821,7.8765,0;-3.3038,7.506,0;-3.6785,6.8575,0;-3.7593,6.2546,0;-1.4958,7.9901,0;-2.0999,8.0707,0;-3.5695,5.5336,0;-3.201,5.0491,0;-.4821,7.1292,0;-.8506,7.6137,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5551,4.6719,0;-1.9501,4.5929,0;-.3747,5.8036,0;-.2916,6.4071,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.7544,5.159,0;3.7448,.2651,0;4.1532,1.1779,0;-.6169,2.6079,0;-.1182,3.4747,0;8.8763,-.5338,0;7.3076,-2.2039,0;8.1691,-2.1149,0;2.9848,1.6272,0;-1.6669,3.2893,0;
Duplicates	DB06858_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p0.sdf