CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190922_p0 (2533184)

Formula C₂₀H₃₄N₂O

MW 318.5

InChIKey COUBNCWKHARFPB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 5.8147

PSA 55.12

MR 99.6081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.04593

PM7_Total_Energy_ev -3584.68428

PM7_Electronic_Energy_ev -28553.23761

PM7_Dipole_Debye 4.52834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 406.59

PM7_COSMO_Volue_cubic_ang 461.86

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 2.549501275781416

OPENEYE_Name (2~{S})-2-amino-~{N}-dodecyl-2-phenyl-acetamide

SMILES c1ccc(cc1)C(C(=O)NCCCCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](c1ccccc1)N

InChI 1/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/t19-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,1,2,3,18,4,5,19,6,20,7,21,22,23/E:(12,13)(15,16)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s6s7;s20;s7s19;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;3.866,13.5104,0;2.866,13.5104,0;1.866,13.5104,0;.866,13.5104,0;.866,12.5104,0;.866,11.5104,0;.866,10.5104,0;.866,9.5104,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;0,3.0104,0;-1,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,13.0104,0;3.866,14.0104,0;4.366,13.5104,0;2.866,14.0104,0;2.866,13.0104,0;1.866,14.0104,0;1.866,13.0104,0;.366,13.5104,0;.866,14.0104,0;.366,12.5104,0;1.366,12.5104,0;.366,11.5104,0;1.366,11.5104,0;.366,10.5104,0;1.366,10.5104,0;.366,9.5104,0;1.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;.5,3.0104,0;-1.25,2.5774,0;-1.25,3.4434,0;1.299,4.2604,0;

Duplicates CHEMBL5190922_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p0.sdf

Formula	C₂₀H₃₄N₂O
MW	318.5
InChIKey	COUBNCWKHARFPB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	5.8147
PSA	55.12
MR	99.6081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.04593
PM7_Total_Energy_ev	-3584.68428
PM7_Electronic_Energy_ev	-28553.23761
PM7_Dipole_Debye	4.52834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	406.59
PM7_COSMO_Volue_cubic_ang	461.86
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	2.549501275781416
OPENEYE_Name	(2~{S})-2-amino-~{N}-dodecyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)NCCCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](c1ccccc1)N
InChI	1/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/t19-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,1,2,3,18,4,5,19,6,20,7,21,22,23/E:(12,13)(15,16)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s6s7;s20;s7s19;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;3.866,13.5104,0;2.866,13.5104,0;1.866,13.5104,0;.866,13.5104,0;.866,12.5104,0;.866,11.5104,0;.866,10.5104,0;.866,9.5104,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;0,3.0104,0;-1,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,13.0104,0;3.866,14.0104,0;4.366,13.5104,0;2.866,14.0104,0;2.866,13.0104,0;1.866,14.0104,0;1.866,13.0104,0;.366,13.5104,0;.866,14.0104,0;.366,12.5104,0;1.366,12.5104,0;.366,11.5104,0;1.366,11.5104,0;.366,10.5104,0;1.366,10.5104,0;.366,9.5104,0;1.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;.5,3.0104,0;-1.25,2.5774,0;-1.25,3.4434,0;1.299,4.2604,0;
Duplicates	CHEMBL5190922_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p0.sdf