CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108347_s0_p0_t1 (8911)

Formula C₂₂H₃₀N₃O₂

MW 368.5

InChIKey GRLGZDKCJLINRL-TVXVHQSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.2383

PSA 88.2

MR 111.421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.68457

PM7_Total_Energy_ev -4250.65423

PM7_Electronic_Energy_ev -33798.65261

PM7_Dipole_Debye 12.18264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.373

PM7_LUMO_Energy_ev -4.238

PM7_COSMO_Area_square_ang 441.36

PM7_COSMO_Volue_cubic_ang 475.97

PM7_Electron_Affinity_ev 4.238

PM7_Ionization_Energy_ev 11.373

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -7.8055

PM7_Electronigativity_ev 7.8055

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 8.539009145059566

OPENEYE_Name (~{E})-[amino-[(4-butoxybenzoyl)amino]methylene]-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(cc2)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)C(=O)N/C(=[NH]CCCCc1ccccc1)/N

InChI 1/C22H29N3O2/c1-2-3-17-27-20-14-12-19(13-15-20)21(26)25-22(23)24-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H3,23,24,25,26)/p+1/fC22H30N3O2/h24-25H,23H2/q+1

InChI_3D 1S/C22H30N3O2/c1-2-3-17-27-20-14-12-19(13-15-20)21(26)25-22(23)24-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15,24H,2-3,7-8,11,16-17,23H2,1H3,(H,25,26)/b24-22+

AuxInfo 1/1/N:15,17,20,1,2,3,18,19,6,7,16,4,5,8,9,21,22,11,10,12,13,14,23,25,24,26,27/E:(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s15;s16;s18;s17;s19;s20;s14;s13s14;w14s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,11.5131,0;.8675,11.5131,0;0,10.0104,0;0,2.0104,0;0,12.0208,0;0,9.0104,0;-.866,7.5104,0;-3.4641,15.0208,0;0,3.0104,0;-2.5981,14.5208,0;0,4.0104,0;0,5.0104,0;-1.7321,14.0208,0;0,6.0104,0;-.866,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;.866,8.5104,0;0,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,11.7618,0;1.3012,11.7618,0;-3.7141,14.5878,0;-3.2141,15.4538,0;-3.8971,15.2708,0;-.5,3.0104,0;.5,3.0104,0;-2.3481,14.9538,0;-2.8481,14.0878,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.4821,14.4538,0;-1.9821,13.5878,0;.5,6.0104,0;-.5,6.0104,0;-.616,13.9538,0;-1.116,13.0878,0;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL108347_s0_p0_t1;CHEMBL108347_s0_p7_t0;CHEMBL108347_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t1.sdf

Formula	C₂₂H₃₀N₃O₂
MW	368.5
InChIKey	GRLGZDKCJLINRL-TVXVHQSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.2383
PSA	88.2
MR	111.421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.68457
PM7_Total_Energy_ev	-4250.65423
PM7_Electronic_Energy_ev	-33798.65261
PM7_Dipole_Debye	12.18264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.373
PM7_LUMO_Energy_ev	-4.238
PM7_COSMO_Area_square_ang	441.36
PM7_COSMO_Volue_cubic_ang	475.97
PM7_Electron_Affinity_ev	4.238
PM7_Ionization_Energy_ev	11.373
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-7.8055
PM7_Electronigativity_ev	7.8055
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	8.539009145059566
OPENEYE_Name	(~{E})-[amino-[(4-butoxybenzoyl)amino]methylene]-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(cc2)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)C(=O)N/C(=[NH]CCCCc1ccccc1)/N
InChI	1/C22H29N3O2/c1-2-3-17-27-20-14-12-19(13-15-20)21(26)25-22(23)24-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H3,23,24,25,26)/p+1/fC22H30N3O2/h24-25H,23H2/q+1
InChI_3D	1S/C22H30N3O2/c1-2-3-17-27-20-14-12-19(13-15-20)21(26)25-22(23)24-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15,24H,2-3,7-8,11,16-17,23H2,1H3,(H,25,26)/b24-22+
AuxInfo	1/1/N:15,17,20,1,2,3,18,19,6,7,16,4,5,8,9,21,22,11,10,12,13,14,23,25,24,26,27/E:(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s15;s16;s18;s17;s19;s20;s14;s13s14;w14s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,11.5131,0;.8675,11.5131,0;0,10.0104,0;0,2.0104,0;0,12.0208,0;0,9.0104,0;-.866,7.5104,0;-3.4641,15.0208,0;0,3.0104,0;-2.5981,14.5208,0;0,4.0104,0;0,5.0104,0;-1.7321,14.0208,0;0,6.0104,0;-.866,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;.866,8.5104,0;0,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,11.7618,0;1.3012,11.7618,0;-3.7141,14.5878,0;-3.2141,15.4538,0;-3.8971,15.2708,0;-.5,3.0104,0;.5,3.0104,0;-2.3481,14.9538,0;-2.8481,14.0878,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.4821,14.4538,0;-1.9821,13.5878,0;.5,6.0104,0;-.5,6.0104,0;-.616,13.9538,0;-1.116,13.0878,0;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL108347_s0_p0_t1;CHEMBL108347_s0_p7_t0;CHEMBL108347_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t1.sdf