CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08422_p0 (8021)

Formula C₂₁H₂₇N₅O₂

MW 381.48

InChIKey GEIDRYBJURDUSW-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.2728

PSA 100.35

MR 111.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.33835

PM7_Total_Energy_ev -4465.82476

PM7_Electronic_Energy_ev -40297.09235

PM7_Dipole_Debye 6.56312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 379.76

PM7_COSMO_Volue_cubic_ang 477.86

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.0715022507122507

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-[2-(4-pyridylamino)ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3ccncc3)N

Canonical_SMILES N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1)Cc1ccccc1

InChI 1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/f/h24-25H

InChI_3D 1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,14,4,5,15,6,7,8,9,19,20,16,18,10,11,21,17,12,13,24,22,25,26,23,27,28/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;;s14;s14;s12s15;s10;;s19;s13s18;s8d9;s13s16s17;s21;s11s19;s12s20;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s25;s26;/rC:10.3526,-2.6046,0;9.8528,-1.7384,0;9.8573,-3.4734,0;8.8476,-1.741,0;8.8521,-3.476,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.3422,-2.6098,0;;3.4641,-2,0;5.3422,-2.6176,0;4.124,.4816,0;3.2572,-.02,0;4.866,-.1886,0;3.4641,-1,0;7.3422,-2.6124,0;.866,-1.5,0;1.7321,-2,0;6.3422,-2.615,0;0,2.0104,0;4.4633,-1.1043,0;6.3448,-3.615,0;0,-1,0;2.5981,-2.5,0;4.3301,-2.5,0;4.8444,-3.4849,0;10.8526,-2.6033,0;10.1023,-1.3051,0;10.1091,-3.9054,0;8.5978,-1.3079,0;8.6045,-3.9104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.83,.8861,0;4.4958,.8159,0;2.7816,-.1743,0;3.0537,.4367,0;5.1597,.216,0;5.2997,-.4375,0;2.9668,-1.0519,0;7.3409,-2.1124,0;7.3435,-3.1124,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;1.4821,-2.433,0;6.3409,-2.115,0;5.9124,-3.8661,0;6.7784,-3.8639,0;-.433,-1.25,0;2.5981,-3,0;

Duplicates DB08422_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p0.sdf

Formula	C₂₁H₂₇N₅O₂
MW	381.48
InChIKey	GEIDRYBJURDUSW-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.2728
PSA	100.35
MR	111.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.33835
PM7_Total_Energy_ev	-4465.82476
PM7_Electronic_Energy_ev	-40297.09235
PM7_Dipole_Debye	6.56312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	379.76
PM7_COSMO_Volue_cubic_ang	477.86
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.0715022507122507
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-[2-(4-pyridylamino)ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3ccncc3)N
Canonical_SMILES	N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1)Cc1ccccc1
InChI	1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/f/h24-25H
InChI_3D	1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,14,4,5,15,6,7,8,9,19,20,16,18,10,11,21,17,12,13,24,22,25,26,23,27,28/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;;s14;s14;s12s15;s10;;s19;s13s18;s8d9;s13s16s17;s21;s11s19;s12s20;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s25;s26;/rC:10.3526,-2.6046,0;9.8528,-1.7384,0;9.8573,-3.4734,0;8.8476,-1.741,0;8.8521,-3.476,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.3422,-2.6098,0;;3.4641,-2,0;5.3422,-2.6176,0;4.124,.4816,0;3.2572,-.02,0;4.866,-.1886,0;3.4641,-1,0;7.3422,-2.6124,0;.866,-1.5,0;1.7321,-2,0;6.3422,-2.615,0;0,2.0104,0;4.4633,-1.1043,0;6.3448,-3.615,0;0,-1,0;2.5981,-2.5,0;4.3301,-2.5,0;4.8444,-3.4849,0;10.8526,-2.6033,0;10.1023,-1.3051,0;10.1091,-3.9054,0;8.5978,-1.3079,0;8.6045,-3.9104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.83,.8861,0;4.4958,.8159,0;2.7816,-.1743,0;3.0537,.4367,0;5.1597,.216,0;5.2997,-.4375,0;2.9668,-1.0519,0;7.3409,-2.1124,0;7.3435,-3.1124,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;1.4821,-2.433,0;6.3409,-2.115,0;5.9124,-3.8661,0;6.7784,-3.8639,0;-.433,-1.25,0;2.5981,-3,0;
Duplicates	DB08422_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p0.sdf