CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101711_s0 (1837)

Formula C₂₅H₃₀N₂O₄

MW 422.52

InChIKey ROSKDGQAKQKTRP-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.9514

PSA 95.5

MR 122.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.9449

PM7_Total_Energy_ev -5030.23118

PM7_Electronic_Energy_ev -43263.17089

PM7_Dipole_Debye 1.7169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 459.92

PM7_COSMO_Volue_cubic_ang 542.55

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.6397895425234212

OPENEYE_Name (~{E})-3-[4-[[(1~{R})-1-(benzylcarbamoyl)heptyl]carbamoyl]phenyl]prop-2-enoic acid

SMILES c1ccc(cc1)CNC(=O)C(CCCCCC)NC(=O)c2ccc(cc2)C=CC(=O)O

Canonical_SMILES CCCCCC[C@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)/C=C/C(=O)O

InChI 1/C25H30N2O4/c1-2-3-4-8-11-22(25(31)26-18-20-9-6-5-7-10-20)27-24(30)21-15-12-19(13-16-21)14-17-23(28)29/h5-7,9-10,12-17,22H,2-4,8,11,18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/f/h26-28H

InChI_3D 1S/C25H30N2O4/c1-2-3-4-8-11-22(25(31)26-18-20-9-6-5-7-10-20)27-24(30)21-15-12-19(13-16-21)14-17-23(28)29/h5-7,9-10,12-17,22H,2-4,8,11,18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/b17-14+/t22-/m1/s1

AuxInfo 1/1/N:18,20,21,22,1,2,3,23,8,9,24,4,5,13,6,7,14,19,10,12,11,25,16,15,17,27,26,29,31,28,30/E:(6,7)(9,10)(12,13)(15,16)(28,29)/F:18,20,21,22,1,2,3,23,8,9,24,4,5,13,6,7,14,19,10,12,11,25,16,15,17,27,26,31,29,28,30/E:(6,7)(9,10)(12,13)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;s12;s18;s20;s21;s22;s23;s17s24;s15s25;s17s19;d15;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.7372,7.4864,0;-5.2398,6.6189,0;-3.2346,6.6159,0;-4.7372,5.7484,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7373,7.4835,0;-3.7321,5.7424,0;0,2.0104,0;-5.2373,8.3495,0;-6.2373,8.3495,0;-3.2321,4.8764,0;-6.7373,9.2156,0;-.866,4.5104,0;-6.9282,1.0104,0;0,3.0104,0;-6.0622,1.5104,0;-5.1962,2.0104,0;-4.3301,2.5104,0;-3.4641,3.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;-2.2321,4.8764,0;0,4.0104,0;-3.7321,4.0104,0;-6.2373,10.0816,0;-.866,5.5104,0;-7.7373,9.2156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4879,7.9198,0;-5.7398,6.6196,0;-2.7346,6.6174,0;-4.9885,5.3161,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.9873,8.7825,0;-6.4873,7.9165,0;-7.1782,1.4434,0;-6.6782,.5774,0;-7.3612,.7604,0;-.5,3.0104,0;.5,3.0104,0;-5.8122,1.0774,0;-6.3122,1.9434,0;-4.9462,1.5774,0;-5.4462,2.4434,0;-4.0801,2.0774,0;-4.5801,2.9434,0;-3.2141,2.5774,0;-3.7141,3.4434,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.4821,3.5774,0;-1.9821,5.3094,0;.433,4.2604,0;-7.9873,9.6486,0;

Duplicates CHEMBL101711_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101711_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101711_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101711_s0.sdf

Formula	C₂₅H₃₀N₂O₄
MW	422.52
InChIKey	ROSKDGQAKQKTRP-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.9514
PSA	95.5
MR	122.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.9449
PM7_Total_Energy_ev	-5030.23118
PM7_Electronic_Energy_ev	-43263.17089
PM7_Dipole_Debye	1.7169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	459.92
PM7_COSMO_Volue_cubic_ang	542.55
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.6397895425234212
OPENEYE_Name	(~{E})-3-[4-[[(1~{R})-1-(benzylcarbamoyl)heptyl]carbamoyl]phenyl]prop-2-enoic acid
SMILES	c1ccc(cc1)CNC(=O)C(CCCCCC)NC(=O)c2ccc(cc2)C=CC(=O)O
Canonical_SMILES	CCCCCC[C@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)/C=C/C(=O)O
InChI	1/C25H30N2O4/c1-2-3-4-8-11-22(25(31)26-18-20-9-6-5-7-10-20)27-24(30)21-15-12-19(13-16-21)14-17-23(28)29/h5-7,9-10,12-17,22H,2-4,8,11,18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/f/h26-28H
InChI_3D	1S/C25H30N2O4/c1-2-3-4-8-11-22(25(31)26-18-20-9-6-5-7-10-20)27-24(30)21-15-12-19(13-16-21)14-17-23(28)29/h5-7,9-10,12-17,22H,2-4,8,11,18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/b17-14+/t22-/m1/s1
AuxInfo	1/1/N:18,20,21,22,1,2,3,23,8,9,24,4,5,13,6,7,14,19,10,12,11,25,16,15,17,27,26,29,31,28,30/E:(6,7)(9,10)(12,13)(15,16)(28,29)/F:18,20,21,22,1,2,3,23,8,9,24,4,5,13,6,7,14,19,10,12,11,25,16,15,17,27,26,31,29,28,30/E:(6,7)(9,10)(12,13)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;s12;s18;s20;s21;s22;s23;s17s24;s15s25;s17s19;d15;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.7372,7.4864,0;-5.2398,6.6189,0;-3.2346,6.6159,0;-4.7372,5.7484,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7373,7.4835,0;-3.7321,5.7424,0;0,2.0104,0;-5.2373,8.3495,0;-6.2373,8.3495,0;-3.2321,4.8764,0;-6.7373,9.2156,0;-.866,4.5104,0;-6.9282,1.0104,0;0,3.0104,0;-6.0622,1.5104,0;-5.1962,2.0104,0;-4.3301,2.5104,0;-3.4641,3.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;-2.2321,4.8764,0;0,4.0104,0;-3.7321,4.0104,0;-6.2373,10.0816,0;-.866,5.5104,0;-7.7373,9.2156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4879,7.9198,0;-5.7398,6.6196,0;-2.7346,6.6174,0;-4.9885,5.3161,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.9873,8.7825,0;-6.4873,7.9165,0;-7.1782,1.4434,0;-6.6782,.5774,0;-7.3612,.7604,0;-.5,3.0104,0;.5,3.0104,0;-5.8122,1.0774,0;-6.3122,1.9434,0;-4.9462,1.5774,0;-5.4462,2.4434,0;-4.0801,2.0774,0;-4.5801,2.9434,0;-3.2141,2.5774,0;-3.7141,3.4434,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.4821,3.5774,0;-1.9821,5.3094,0;.433,4.2604,0;-7.9873,9.6486,0;
Duplicates	CHEMBL101711_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101711_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101711_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101711_s0.sdf