CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2940_p0 (926)

Formula C₂₂H₂₇ClN₄O₃

MW 430.93

InChIKey LTKOVYBBGBGKTA-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.8978

PSA 118.52

MR 117.799

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.68419

PM7_Total_Energy_ev -4964.27157

PM7_Electronic_Energy_ev -43993.19838

PM7_Dipole_Debye 4.29491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 420.72

PM7_COSMO_Volue_cubic_ang 533.44

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.995077041785375

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-[2-(2-benzoyl-4-chloro-~{N}-methyl-anilino)-2-oxo-ethyl]hexanamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2N(C(=O)CNC(=O)C(CCCCN)N)C)Cl

Canonical_SMILES NCCCC[C@@H](C(=O)NCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C)N

InChI 1/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1

AuxInfo 1/1/N:16,1,2,3,18,19,4,5,20,7,6,21,8,17,9,12,10,22,11,14,13,15,30,23,24,25,26,28,27,29/E:(3,4)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;;s14;;s18;s18;s19;s15s20;s21;s22;s15s17;s11s14s16;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3809,5.3892,0;3.2521,4.8879,0;2.3868,3.3841,0;0,2.0104,0;1.5155,3.8854,0;1.517,4.8854,0;3.2595,3.8828,0;0,3.0104,0;-.8651,5.257,0;-3.4639,5.7532,0;-.0013,6.7582,0;-1.7319,5.7557,0;-3.4596,2.7532,0;-3.4581,1.7532,0;-3.461,3.7532,0;-3.4567,.7532,0;-3.4625,4.7532,0;-3.4552,-.2468,0;-4.4625,4.7518,0;-2.5986,6.2545,0;.0002,5.7582,0;-.866,3.5104,0;-.8637,4.257,0;-4.3307,6.2519,0;4.1263,3.384,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,5.8892,0;3.684,5.1398,0;2.3861,2.8841,0;.4987,6.759,0;-.5013,6.7575,0;-.002,7.2582,0;-1.9812,5.3223,0;-1.4825,6.1891,0;-2.9596,2.7539,0;-3.9596,2.7525,0;-3.9581,1.7525,0;-2.9581,1.7539,0;-2.961,3.7539,0;-3.961,3.7525,0;-3.9567,.7525,0;-2.9567,.7539,0;-2.9625,4.7539,0;-3.8879,-.4974,0;-3.0218,-.4962,0;-4.7131,5.1844,0;-4.7118,4.3184,0;-2.5993,6.7545,0;

Duplicates ChEBI2940_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p0.sdf

Formula	C₂₂H₂₇ClN₄O₃
MW	430.93
InChIKey	LTKOVYBBGBGKTA-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.8978
PSA	118.52
MR	117.799
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.68419
PM7_Total_Energy_ev	-4964.27157
PM7_Electronic_Energy_ev	-43993.19838
PM7_Dipole_Debye	4.29491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	420.72
PM7_COSMO_Volue_cubic_ang	533.44
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.995077041785375
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[2-(2-benzoyl-4-chloro-~{N}-methyl-anilino)-2-oxo-ethyl]hexanamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2N(C(=O)CNC(=O)C(CCCCN)N)C)Cl
Canonical_SMILES	NCCCC[C@@H](C(=O)NCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C)N
InChI	1/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1
AuxInfo	1/1/N:16,1,2,3,18,19,4,5,20,7,6,21,8,17,9,12,10,22,11,14,13,15,30,23,24,25,26,28,27,29/E:(3,4)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;;s14;;s18;s18;s19;s15s20;s21;s22;s15s17;s11s14s16;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3809,5.3892,0;3.2521,4.8879,0;2.3868,3.3841,0;0,2.0104,0;1.5155,3.8854,0;1.517,4.8854,0;3.2595,3.8828,0;0,3.0104,0;-.8651,5.257,0;-3.4639,5.7532,0;-.0013,6.7582,0;-1.7319,5.7557,0;-3.4596,2.7532,0;-3.4581,1.7532,0;-3.461,3.7532,0;-3.4567,.7532,0;-3.4625,4.7532,0;-3.4552,-.2468,0;-4.4625,4.7518,0;-2.5986,6.2545,0;.0002,5.7582,0;-.866,3.5104,0;-.8637,4.257,0;-4.3307,6.2519,0;4.1263,3.384,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,5.8892,0;3.684,5.1398,0;2.3861,2.8841,0;.4987,6.759,0;-.5013,6.7575,0;-.002,7.2582,0;-1.9812,5.3223,0;-1.4825,6.1891,0;-2.9596,2.7539,0;-3.9596,2.7525,0;-3.9581,1.7525,0;-2.9581,1.7539,0;-2.961,3.7539,0;-3.961,3.7525,0;-3.9567,.7525,0;-2.9567,.7539,0;-2.9625,4.7539,0;-3.8879,-.4974,0;-3.0218,-.4962,0;-4.7131,5.1844,0;-4.7118,4.3184,0;-2.5993,6.7545,0;
Duplicates	ChEBI2940_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p0.sdf