CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103370 (3475)

Formula C₂₃H₂₉NO₄

MW 383.49

InChIKey PZOXBIBCKZLIIK-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.434

PSA 75.63

MR 112.901

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.4156

PM7_Total_Energy_ev -4584.1994

PM7_Electronic_Energy_ev -36843.44705

PM7_Dipole_Debye 5.68629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 428.17

PM7_COSMO_Volue_cubic_ang 489.46

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.806578344305055

OPENEYE_Name 3-methoxy-4-[[(2~{E},4~{E})-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoyl]amino]benzoic acid

SMILES c1cc(c(cc1C(=O)O)OC)NC(=O)C=C(C=CC2=C(CCCC2(C)C)C)C

Canonical_SMILES COc1cc(ccc1NC(=O)/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C(=O)O

InChI 1/C23H29NO4/c1-15(8-10-18-16(2)7-6-12-23(18,3)4)13-21(25)24-19-11-9-17(22(26)27)14-20(19)28-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C23H29NO4/c1-15(8-10-18-16(2)7-6-12-23(18,3)4)13-21(25)24-19-11-9-17(22(26)27)14-20(19)28-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25)(H,26,27)/b10-8+,15-13+

AuxInfo 1/1/N:20,19,21,22,23,16,15,10,1,9,2,17,11,3,13,8,4,7,5,6,14,12,18,24,26,25,27,28/E:(3,4)(26,27)/F:20,19,21,22,23,16,15,10,1,9,2,17,11,3,13,8,4,7,5,6,14,12,18,24,26,27,25,28/E:(3,4)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;w9;;s4;s10w11;s11;s8;s15;s16;s7s17;s8;s13;s18;s18;;s5s14;d12;d14;s12;s6s23;s1;s2;s3;s9;s10;s11;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.2361,-2.8793,0;-4.1,-3.3831,0;-3.2413,-1.1293,0;-4.1088,-.6319,0;-3.2472,.8707,0;1.7328,-.0038,0;-4.1118,.3681,0;-3.2502,1.8707,0;-4.1014,-4.3832,0;-3.2301,-4.8845,0;-2.3574,-4.3857,0;-2.3649,-3.3806,0;-4.9668,-2.8844,0;-4.9793,.8656,0;-2.0261,-2.4397,0;-.6398,-3.6751,0;.866,3.5104,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-4.1177,2.3681,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.809,-.878,0;-4.5411,-.8831,0;-2.8135,.622,0;-4.2722,-4.8531,0;-4.5938,-4.2961,0;-2.9097,-5.2683,0;-3.5517,-5.2673,0;-1.8653,-4.2972,0;-2.1866,-4.8556,0;-5.2161,-3.3178,0;-4.7174,-2.451,0;-5.4002,-2.6351,0;-5.228,.4318,0;-4.7305,1.2993,0;-5.413,1.1143,0;-2.4965,-2.2703,0;-1.5557,-2.6091,0;-1.8567,-1.9693,0;-.5557,-3.1822,0;-.724,-4.168,0;-.147,-3.7593,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.3871,2.8732,0;3.0322,.2444,0;

Duplicates CHEMBL103370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103370.sdf

Formula	C₂₃H₂₉NO₄
MW	383.49
InChIKey	PZOXBIBCKZLIIK-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.434
PSA	75.63
MR	112.901
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.4156
PM7_Total_Energy_ev	-4584.1994
PM7_Electronic_Energy_ev	-36843.44705
PM7_Dipole_Debye	5.68629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	428.17
PM7_COSMO_Volue_cubic_ang	489.46
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.806578344305055
OPENEYE_Name	3-methoxy-4-[[(2~{E},4~{E})-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoyl]amino]benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OC)NC(=O)C=C(C=CC2=C(CCCC2(C)C)C)C
Canonical_SMILES	COc1cc(ccc1NC(=O)/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C(=O)O
InChI	1/C23H29NO4/c1-15(8-10-18-16(2)7-6-12-23(18,3)4)13-21(25)24-19-11-9-17(22(26)27)14-20(19)28-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C23H29NO4/c1-15(8-10-18-16(2)7-6-12-23(18,3)4)13-21(25)24-19-11-9-17(22(26)27)14-20(19)28-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25)(H,26,27)/b10-8+,15-13+
AuxInfo	1/1/N:20,19,21,22,23,16,15,10,1,9,2,17,11,3,13,8,4,7,5,6,14,12,18,24,26,25,27,28/E:(3,4)(26,27)/F:20,19,21,22,23,16,15,10,1,9,2,17,11,3,13,8,4,7,5,6,14,12,18,24,26,27,25,28/E:(3,4)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;w9;;s4;s10w11;s11;s8;s15;s16;s7s17;s8;s13;s18;s18;;s5s14;d12;d14;s12;s6s23;s1;s2;s3;s9;s10;s11;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.2361,-2.8793,0;-4.1,-3.3831,0;-3.2413,-1.1293,0;-4.1088,-.6319,0;-3.2472,.8707,0;1.7328,-.0038,0;-4.1118,.3681,0;-3.2502,1.8707,0;-4.1014,-4.3832,0;-3.2301,-4.8845,0;-2.3574,-4.3857,0;-2.3649,-3.3806,0;-4.9668,-2.8844,0;-4.9793,.8656,0;-2.0261,-2.4397,0;-.6398,-3.6751,0;.866,3.5104,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-4.1177,2.3681,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.809,-.878,0;-4.5411,-.8831,0;-2.8135,.622,0;-4.2722,-4.8531,0;-4.5938,-4.2961,0;-2.9097,-5.2683,0;-3.5517,-5.2673,0;-1.8653,-4.2972,0;-2.1866,-4.8556,0;-5.2161,-3.3178,0;-4.7174,-2.451,0;-5.4002,-2.6351,0;-5.228,.4318,0;-4.7305,1.2993,0;-5.413,1.1143,0;-2.4965,-2.2703,0;-1.5557,-2.6091,0;-1.8567,-1.9693,0;-.5557,-3.1822,0;-.724,-4.168,0;-.147,-3.7593,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.3871,2.8732,0;3.0322,.2444,0;
Duplicates	CHEMBL103370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103370.sdf