CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110214_p0 (11034)

Formula C₂₂H₃₀N₄O₂

MW 382.5

InChIKey FAMPXKRAIPNAHQ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.3214

PSA 110.24

MR 110.576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.18777

PM7_Total_Energy_ev -4443.22922

PM7_Electronic_Energy_ev -39345.58445

PM7_Dipole_Debye 0.0076

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 398.19

PM7_COSMO_Volue_cubic_ang 514.21

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 2.3319633685409547

OPENEYE_Name (2~{S})-2-amino-~{N}-[4-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]butyl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2ccccc2)N)N

Canonical_SMILES N[C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1

InChI 1/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/f/h25-26H

InChI_3D 1S/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/t19-,20+

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,22,13,14,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s15;s14s16;s21;s22;s13s19;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s26;/rC:;-1.7321,16.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,15.5233,0;-2.5996,15.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,14.5181,0;-2.5996,14.5181,0;0,2.0104,0;-1.7321,14.0104,0;0,5.0104,0;-1.7321,11.0104,0;0,3.0104,0;-1.7321,13.0104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,9.5104,0;0,4.0104,0;-1.7321,12.0104,0;1,4.0104,0;-2.7321,12.0104,0;-.866,5.5104,0;-.866,10.5104,0;.866,5.5104,0;-2.5981,10.5104,0;0,-.5,0;-1.7321,16.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,15.7739,0;-3.0322,15.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,14.2694,0;-3.0333,14.2694,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,13.0104,0;-2.2321,13.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.5,4.0104,0;-1.2321,12.0104,0;1.25,4.4434,0;1.25,3.5774,0;-2.9821,11.5774,0;-2.9821,12.4434,0;-1.299,5.2604,0;-.433,10.7604,0;

Duplicates CHEMBL110214_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p0.sdf

Formula	C₂₂H₃₀N₄O₂
MW	382.5
InChIKey	FAMPXKRAIPNAHQ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.3214
PSA	110.24
MR	110.576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.18777
PM7_Total_Energy_ev	-4443.22922
PM7_Electronic_Energy_ev	-39345.58445
PM7_Dipole_Debye	0.0076
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	398.19
PM7_COSMO_Volue_cubic_ang	514.21
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	2.3319633685409547
OPENEYE_Name	(2~{S})-2-amino-~{N}-[4-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]butyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2ccccc2)N)N
Canonical_SMILES	N[C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1
InChI	1/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/f/h25-26H
InChI_3D	1S/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/t19-,20+
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,22,13,14,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s15;s14s16;s21;s22;s13s19;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s26;/rC:;-1.7321,16.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,15.5233,0;-2.5996,15.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,14.5181,0;-2.5996,14.5181,0;0,2.0104,0;-1.7321,14.0104,0;0,5.0104,0;-1.7321,11.0104,0;0,3.0104,0;-1.7321,13.0104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,9.5104,0;0,4.0104,0;-1.7321,12.0104,0;1,4.0104,0;-2.7321,12.0104,0;-.866,5.5104,0;-.866,10.5104,0;.866,5.5104,0;-2.5981,10.5104,0;0,-.5,0;-1.7321,16.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,15.7739,0;-3.0322,15.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,14.2694,0;-3.0333,14.2694,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,13.0104,0;-2.2321,13.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.5,4.0104,0;-1.2321,12.0104,0;1.25,4.4434,0;1.25,3.5774,0;-2.9821,11.5774,0;-2.9821,12.4434,0;-1.299,5.2604,0;-.433,10.7604,0;
Duplicates	CHEMBL110214_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p0.sdf