CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109703_s0 (10444)

Formula C₂₆H₃₁N₃O₃

MW 433.55

InChIKey XGZVUDGXURHWEC-DRVCWQMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

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 2.12

logP 4.5386

PSA 91.32

MR 128.811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.26357

PM7_Total_Energy_ev -5057.49615

PM7_Electronic_Energy_ev -50118.00512

PM7_Dipole_Debye 6.13314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 393.48

PM7_COSMO_Volue_cubic_ang 540.98

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 1.985201663747811

OPENEYE_Name 2-[(9~{S})-7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetic acid

SMILES c1ccc2c(c1)CC=C(CC2CC(=O)O)CNC(=O)CCCc3ccc4c(n3)NCCC4

Canonical_SMILES O=C(NCC1=CCc2c([C@@H](C1)CC(=O)O)cccc2)CCCc1ccc2c(n1)NCCC2

InChI 1/C26H31N3O3/c30-24(9-3-7-22-13-12-20-6-4-14-27-26(20)29-22)28-17-18-10-11-19-5-1-2-8-23(19)21(15-18)16-25(31)32/h1-2,5,8,10,12-13,21H,3-4,6-7,9,11,14-17H2,(H,27,29)(H,28,30)(H,31,32)/f/h27-28,31H

InChI_3D 1S/C26H31N3O3/c30-24(9-3-7-22-13-12-20-6-4-14-27-26(20)29-22)28-17-18-10-11-19-5-1-2-8-23(19)21(15-18)16-25(31)32/h1-2,5,8,10,12-13,21H,3-4,6-7,9,11,14-17H2,(H,27,29)(H,28,30)(H,31,32)/t21-/m0/s1

AuxInfo 1/1/N:1,2,26,19,3,17,22,4,24,12,16,5,6,20,18,25,23,13,7,9,21,10,8,14,15,11,28,29,27,30,31,32/E:(31,32)/F:1,2,26,19,3,17,22,4,24,12,16,5,6,20,18,25,23,13,7,9,21,10,8,14,15,11,28,29,27,30,32,31/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s6;d9;;d12;;;s7s12;s9;s13;s17;s19;s8s18;s10;s13;s14;s15s21;s22s24;d10s11;s11s20;s14s23;d14;d15;s15;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s32;/rC:-9.2513,5.8972,0;-9.7533,5.026,0;-8.2464,5.8953,0;-9.2506,4.1527,0;.8707,-.4993,0;;-7.7458,5.0296,0;-8.2478,4.1584,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-5.9937,4.501,0;-6.0696,3.4909,0;-3.47,2.9986,0;-8.0773,.4672,0;-6.741,5.1845,0;2.6039,-.5053,0;-6.905,2.9139,0;3.4805,-.0073,0;3.4848,1.0014,0;-7.877,3.2099,0;-.8675,1.5063,0;-5.2021,2.9935,0;-2.6025,2.5012,0;-8.0044,1.4646,0;-1.735,2.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-4.3346,2.4961,0;-3.473,3.9986,0;-8.9774,.0316,0;-7.25,-.0945,0;-9.501,6.3303,0;-10.2533,5.0261,0;-7.9961,6.3282,0;-9.4997,3.7192,0;.8712,-.9993,0;-.4326,-.2506,0;-5.5289,4.6853,0;-6.9258,5.6491,0;-6.3296,5.4686,0;2.923,-.8903,0;2.2806,-.8867,0;-6.5368,2.5757,0;-7.1532,2.4798,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-8.3714,3.1353,0;-1.1162,1.0726,0;-.6188,1.9401,0;-4.9533,3.4273,0;-5.4508,2.5597,0;-2.3538,2.9349,0;-2.8512,2.0674,0;-8.5031,1.501,0;-7.5058,1.4282,0;-1.9837,1.57,0;-1.4863,2.4375,0;2.614,2.0125,0;-4.3331,1.9961,0;-7.2864,-.5932,0;

Duplicates CHEMBL109703_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109703_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109703_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109703_s0.sdf

Formula	C₂₆H₃₁N₃O₃
MW	433.55
InChIKey	XGZVUDGXURHWEC-DRVCWQMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
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	2.12
logP	4.5386
PSA	91.32
MR	128.811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.26357
PM7_Total_Energy_ev	-5057.49615
PM7_Electronic_Energy_ev	-50118.00512
PM7_Dipole_Debye	6.13314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	393.48
PM7_COSMO_Volue_cubic_ang	540.98
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	1.985201663747811
OPENEYE_Name	2-[(9~{S})-7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetic acid
SMILES	c1ccc2c(c1)CC=C(CC2CC(=O)O)CNC(=O)CCCc3ccc4c(n3)NCCC4
Canonical_SMILES	O=C(NCC1=CCc2c([C@@H](C1)CC(=O)O)cccc2)CCCc1ccc2c(n1)NCCC2
InChI	1/C26H31N3O3/c30-24(9-3-7-22-13-12-20-6-4-14-27-26(20)29-22)28-17-18-10-11-19-5-1-2-8-23(19)21(15-18)16-25(31)32/h1-2,5,8,10,12-13,21H,3-4,6-7,9,11,14-17H2,(H,27,29)(H,28,30)(H,31,32)/f/h27-28,31H
InChI_3D	1S/C26H31N3O3/c30-24(9-3-7-22-13-12-20-6-4-14-27-26(20)29-22)28-17-18-10-11-19-5-1-2-8-23(19)21(15-18)16-25(31)32/h1-2,5,8,10,12-13,21H,3-4,6-7,9,11,14-17H2,(H,27,29)(H,28,30)(H,31,32)/t21-/m0/s1
AuxInfo	1/1/N:1,2,26,19,3,17,22,4,24,12,16,5,6,20,18,25,23,13,7,9,21,10,8,14,15,11,28,29,27,30,31,32/E:(31,32)/F:1,2,26,19,3,17,22,4,24,12,16,5,6,20,18,25,23,13,7,9,21,10,8,14,15,11,28,29,27,30,32,31/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s6;d9;;d12;;;s7s12;s9;s13;s17;s19;s8s18;s10;s13;s14;s15s21;s22s24;d10s11;s11s20;s14s23;d14;d15;s15;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s32;/rC:-9.2513,5.8972,0;-9.7533,5.026,0;-8.2464,5.8953,0;-9.2506,4.1527,0;.8707,-.4993,0;;-7.7458,5.0296,0;-8.2478,4.1584,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-5.9937,4.501,0;-6.0696,3.4909,0;-3.47,2.9986,0;-8.0773,.4672,0;-6.741,5.1845,0;2.6039,-.5053,0;-6.905,2.9139,0;3.4805,-.0073,0;3.4848,1.0014,0;-7.877,3.2099,0;-.8675,1.5063,0;-5.2021,2.9935,0;-2.6025,2.5012,0;-8.0044,1.4646,0;-1.735,2.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-4.3346,2.4961,0;-3.473,3.9986,0;-8.9774,.0316,0;-7.25,-.0945,0;-9.501,6.3303,0;-10.2533,5.0261,0;-7.9961,6.3282,0;-9.4997,3.7192,0;.8712,-.9993,0;-.4326,-.2506,0;-5.5289,4.6853,0;-6.9258,5.6491,0;-6.3296,5.4686,0;2.923,-.8903,0;2.2806,-.8867,0;-6.5368,2.5757,0;-7.1532,2.4798,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-8.3714,3.1353,0;-1.1162,1.0726,0;-.6188,1.9401,0;-4.9533,3.4273,0;-5.4508,2.5597,0;-2.3538,2.9349,0;-2.8512,2.0674,0;-8.5031,1.501,0;-7.5058,1.4282,0;-1.9837,1.57,0;-1.4863,2.4375,0;2.614,2.0125,0;-4.3331,1.9961,0;-7.2864,-.5932,0;
Duplicates	CHEMBL109703_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109703_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109703_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109703_s0.sdf