CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108171_p0_t0 (8737)

Formula C₂₃H₂₉N₃O₃

MW 395.5

InChIKey WRSCNTXTGKDBKY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.2221

PSA 82

MR 117.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.20789

PM7_Total_Energy_ev -4657.7475

PM7_Electronic_Energy_ev -36436.49752

PM7_Dipole_Debye 5.2788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 459.46

PM7_COSMO_Volue_cubic_ang 510.22

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 3.8695531272210375

OPENEYE_Name (~{E})-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1ccc(cc1)CN(CC)CCCCCNC(=O)C=Cc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES CCN(Cc1ccccc1)CCCCCNC(=O)/C=C/c1ccc(cc1)[N](=O)O

InChI 1/C23H29N3O3/c1-2-25(19-21-9-5-3-6-10-21)18-8-4-7-17-24-23(27)16-13-20-11-14-22(15-12-20)26(28)29/h3,5-6,9-16H,2,4,7-8,17-19H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H30N3O3/c1-2-25(19-21-9-5-3-6-10-21)18-8-4-7-17-24-23(27)16-13-20-11-14-22(15-12-20)26(28)29/h3,5-6,9-16H,2,4,7-8,17-19H2,1H3,(H,24,27)(H,28,29)/b16-13+

AuxInfo 1/1/N:16,21,1,18,2,3,19,20,6,7,4,5,13,8,9,14,22,23,17,10,11,12,15,24,25,26,28,27,29/E:(5,6)(9,10)(11,12)(14,15)(28,29)/F:m/E:m/CRV:26.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s11;;s18;s18;s16;s19;s20;s15s22;s17s21s23;s12;s26;d15;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;6.9253,11.0104,0;7.7928,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;7.7958,11.513,0;8.6633,10.0105,0;6.9282,10.0104,0;0,2.0104,0;8.6693,11.0156,0;6.0622,9.5104,0;6.0622,8.5104,0;5.1962,8.0104,0;-1.7321,5.0104,0;0,3.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;-.866,4.5104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;9.5353,11.5156,0;9.5353,12.5156,0;4.3301,8.5104,0;10.4013,11.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.4919,11.2598,0;7.7921,9.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7944,12.013,0;9.0956,9.7592,0;5.6292,9.7604,0;6.4952,8.2604,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;-.5,3.0104,0;.5,3.0104,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;1.9821,4.5774,0;1.4821,5.4434,0;-.616,4.9434,0;-1.116,4.0774,0;4.0801,6.9434,0;4.5801,6.0774,0;1.116,4.0774,0;.616,4.9434,0;5.6292,6.7604,0;

Duplicates CHEMBL108171_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t0.sdf

Formula	C₂₃H₂₉N₃O₃
MW	395.5
InChIKey	WRSCNTXTGKDBKY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.2221
PSA	82
MR	117.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.20789
PM7_Total_Energy_ev	-4657.7475
PM7_Electronic_Energy_ev	-36436.49752
PM7_Dipole_Debye	5.2788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	459.46
PM7_COSMO_Volue_cubic_ang	510.22
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	3.8695531272210375
OPENEYE_Name	(~{E})-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1ccc(cc1)CN(CC)CCCCCNC(=O)C=Cc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCNC(=O)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C23H29N3O3/c1-2-25(19-21-9-5-3-6-10-21)18-8-4-7-17-24-23(27)16-13-20-11-14-22(15-12-20)26(28)29/h3,5-6,9-16H,2,4,7-8,17-19H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H30N3O3/c1-2-25(19-21-9-5-3-6-10-21)18-8-4-7-17-24-23(27)16-13-20-11-14-22(15-12-20)26(28)29/h3,5-6,9-16H,2,4,7-8,17-19H2,1H3,(H,24,27)(H,28,29)/b16-13+
AuxInfo	1/1/N:16,21,1,18,2,3,19,20,6,7,4,5,13,8,9,14,22,23,17,10,11,12,15,24,25,26,28,27,29/E:(5,6)(9,10)(11,12)(14,15)(28,29)/F:m/E:m/CRV:26.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s11;;s18;s18;s16;s19;s20;s15s22;s17s21s23;s12;s26;d15;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;6.9253,11.0104,0;7.7928,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;7.7958,11.513,0;8.6633,10.0105,0;6.9282,10.0104,0;0,2.0104,0;8.6693,11.0156,0;6.0622,9.5104,0;6.0622,8.5104,0;5.1962,8.0104,0;-1.7321,5.0104,0;0,3.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;-.866,4.5104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;9.5353,11.5156,0;9.5353,12.5156,0;4.3301,8.5104,0;10.4013,11.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.4919,11.2598,0;7.7921,9.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7944,12.013,0;9.0956,9.7592,0;5.6292,9.7604,0;6.4952,8.2604,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;-.5,3.0104,0;.5,3.0104,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;1.9821,4.5774,0;1.4821,5.4434,0;-.616,4.9434,0;-1.116,4.0774,0;4.0801,6.9434,0;4.5801,6.0774,0;1.116,4.0774,0;.616,4.9434,0;5.6292,6.7604,0;
Duplicates	CHEMBL108171_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t0.sdf