CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06850_s0_p0 (6166)

Formula C₂₁H₃₁N₅O₂

MW 385.51

InChIKey RYKFVFFOIYLADT-XQCVEXDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

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 1.27

logP 3.0199

PSA 111.31

MR 113.749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.13183

PM7_Total_Energy_ev -4519.93391

PM7_Electronic_Energy_ev -41634.48873

PM7_Dipole_Debye 7.89841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 388.37

PM7_COSMO_Volue_cubic_ang 499.19

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.844521676300578

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

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)CNC1CCCCC1)NCc1ccc(cc1)C(=N)N

InChI 1/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/f/h22,25H,23H2

InChI_3D 1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,3,4,1,2,17,20,21,6,5,19,18,9,7,8,22,24,26,25,23,28,27/E:(2,3)(5,6)(8,9)(10,11)(22,23)/F:m/E:(2,3)(5,6)(8,9)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;w7;s9s17s18;s7;s8s20;s19s21;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;/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;-4.7282,3.0126,0;-4.0873,3.7803,0;-4.3893,2.0717,0;;1.0015,0,0;-3.0974,3.6053,0;-3.3995,1.8968,0;-.3065,.9518,0;1.3133,.9518,0;-2.7485,2.6626,0;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;-5.1616,2.7632,0;-5.0498,3.3955,0;-4.5207,4.0296,0;-3.9165,4.2502,0;-4.39,1.5717,0;-4.8819,1.9861,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.0982,4.1053,0;-2.6053,3.6938,0;-2.9676,1.6449,0;-3.5716,1.4273,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.428,2.2788,0;3.7448,.2651,0;4.1532,1.1779,0;-.1182,3.4747,0;-.6169,2.6079,0;8.8763,-.5338,0;7.3076,-2.2039,0;8.1691,-2.1149,0;2.9848,1.6272,0;-1.2351,4.0399,0;

Duplicates DB06850_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p0.sdf

Formula	C₂₁H₃₁N₅O₂
MW	385.51
InChIKey	RYKFVFFOIYLADT-XQCVEXDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
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	1.27
logP	3.0199
PSA	111.31
MR	113.749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.13183
PM7_Total_Energy_ev	-4519.93391
PM7_Electronic_Energy_ev	-41634.48873
PM7_Dipole_Debye	7.89841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	388.37
PM7_COSMO_Volue_cubic_ang	499.19
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.844521676300578
OPENEYE_Name	(2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)CNC1CCCCC1)NCc1ccc(cc1)C(=N)N
InChI	1/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/f/h22,25H,23H2
InChI_3D	1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,3,4,1,2,17,20,21,6,5,19,18,9,7,8,22,24,26,25,23,28,27/E:(2,3)(5,6)(8,9)(10,11)(22,23)/F:m/E:(2,3)(5,6)(8,9)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;w7;s9s17s18;s7;s8s20;s19s21;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;/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;-4.7282,3.0126,0;-4.0873,3.7803,0;-4.3893,2.0717,0;;1.0015,0,0;-3.0974,3.6053,0;-3.3995,1.8968,0;-.3065,.9518,0;1.3133,.9518,0;-2.7485,2.6626,0;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;-5.1616,2.7632,0;-5.0498,3.3955,0;-4.5207,4.0296,0;-3.9165,4.2502,0;-4.39,1.5717,0;-4.8819,1.9861,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.0982,4.1053,0;-2.6053,3.6938,0;-2.9676,1.6449,0;-3.5716,1.4273,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.428,2.2788,0;3.7448,.2651,0;4.1532,1.1779,0;-.1182,3.4747,0;-.6169,2.6079,0;8.8763,-.5338,0;7.3076,-2.2039,0;8.1691,-2.1149,0;2.9848,1.6272,0;-1.2351,4.0399,0;
Duplicates	DB06850_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p0.sdf