CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108347_s0_p0_t0 (8910)

Formula C₂₂H₂₉N₃O₂

MW 367.49

InChIKey GRLGZDKCJLINRL-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.0241

PSA 74.21

MR 110.459

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.37174

PM7_Total_Energy_ev -4242.52357

PM7_Electronic_Energy_ev -31961.30586

PM7_Dipole_Debye 7.69088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 446.09

PM7_COSMO_Volue_cubic_ang 473.85

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.682132567164179

OPENEYE_Name 4-butoxy-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(cc2)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)C(=O)NC(=N)NCCCCc1ccccc1

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)/f/h23-25H

InChI_3D 1S/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)

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:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s15;s16;s18;s17;s19;s20;w14;s13s14;s14s21;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;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,10.5079,0;-.8646,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,11.5131,0;-.8646,11.5131,0;-1.7321,10.0104,0;0,2.0104,0;-1.7321,12.0208,0;-1.7321,9.0104,0;-.866,7.5104,0;-5.1962,15.0208,0;0,3.0104,0;-4.3301,14.5208,0;0,4.0104,0;0,5.0104,0;-3.4641,14.0208,0;0,6.0104,0;-2.5981,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;-1.7321,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,10.2573,0;-.4319,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,11.7618,0;-.4308,11.7618,0;-5.4462,14.5878,0;-4.9462,15.4538,0;-5.6292,15.2708,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,14.9538,0;-4.5801,14.0878,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-3.2141,14.4538,0;-3.7141,13.5878,0;-.5,6.0104,0;.5,6.0104,0;-2.3481,13.9538,0;-2.8481,13.0878,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL108347_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₂
MW	367.49
InChIKey	GRLGZDKCJLINRL-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.0241
PSA	74.21
MR	110.459
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.37174
PM7_Total_Energy_ev	-4242.52357
PM7_Electronic_Energy_ev	-31961.30586
PM7_Dipole_Debye	7.69088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	446.09
PM7_COSMO_Volue_cubic_ang	473.85
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.682132567164179
OPENEYE_Name	4-butoxy-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(cc2)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)C(=O)NC(=N)NCCCCc1ccccc1
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)/f/h23-25H
InChI_3D	1S/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)
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:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s15;s16;s18;s17;s19;s20;w14;s13s14;s14s21;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;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,10.5079,0;-.8646,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,11.5131,0;-.8646,11.5131,0;-1.7321,10.0104,0;0,2.0104,0;-1.7321,12.0208,0;-1.7321,9.0104,0;-.866,7.5104,0;-5.1962,15.0208,0;0,3.0104,0;-4.3301,14.5208,0;0,4.0104,0;0,5.0104,0;-3.4641,14.0208,0;0,6.0104,0;-2.5981,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;-1.7321,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,10.2573,0;-.4319,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,11.7618,0;-.4308,11.7618,0;-5.4462,14.5878,0;-4.9462,15.4538,0;-5.6292,15.2708,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,14.9538,0;-4.5801,14.0878,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-3.2141,14.4538,0;-3.7141,13.5878,0;-.5,6.0104,0;.5,6.0104,0;-2.3481,13.9538,0;-2.8481,13.0878,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL108347_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108347_s0_p0_t0.sdf