CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189933 (2532076)

Formula C₂₈H₃₄N₂O₆

MW 494.59

InChIKey FWLNWSLXIUVTGV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 5.5824

PSA 96.38

MR 143.86

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.40576

PM7_Total_Energy_ev -6043.39616

PM7_Electronic_Energy_ev -60422.43911

PM7_Dipole_Debye 3.71319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 475.18

PM7_COSMO_Volue_cubic_ang 602.82

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.8989932677369237

OPENEYE_Name 4-[(4~{a}~{R},5~{R},10~{b}~{R})-6-acetyl-1-~{tert}-butoxycarbonyl-7-ethoxy-2,3,4,4~{a},5,10~{b}-hexahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid

SMILES c1cc2c(c(c1)OCC)N(C(C3C2N(CCC3)C(=O)OC(C)(C)C)c4ccc(cc4)C(=O)O)C(=O)C

Canonical_SMILES CCOc1cccc2c1N(C(=O)C)[C@H]([C@@H]1[C@H]2N(CCC1)C(=O)OC(C)(C)C)c1ccc(cc1)C(=O)O

InChI 1/C28H34N2O6/c1-6-35-22-11-7-9-21-24-20(10-8-16-29(24)27(34)36-28(3,4)5)23(30(17(2)31)25(21)22)18-12-14-19(15-13-18)26(32)33/h7,9,11-15,20,23-24H,6,8,10,16H2,1-5H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H34N2O6/c1-6-35-22-11-7-9-21-24-20(10-8-16-29(24)27(34)36-28(3,4)5)23(30(17(2)31)25(21)22)18-12-14-19(15-13-18)26(32)33/h7,9,11-15,20,23-24H,6,8,10,16H2,1-5H3,(H,32,33)/t20-,23+,24-/m1/s1

AuxInfo 1/1/N:23,22,24,25,26,27,1,16,4,17,7,5,6,2,3,18,14,9,8,21,10,12,19,20,11,13,15,28,30,29,32,31,34,33,35,36/E:(3,4,5)(12,13)(14,15)(32,33)/F:23,22,24,25,26,27,1,16,4,17,7,5,6,2,3,18,14,9,8,21,10,12,19,20,11,13,15,28,30,29,32,34,31,33,35,36/E:(3,4,5)(12,13)(14,15)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s5d6;s4;d10;d7s11;s8;;;;s16;s16;s9;s10;s17s19s20;s14;;;;;s23;s24s25s26;s11s14s19;s15s18s20;d13;d14;d15;s13;s12s27;s15s28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;/rC:.4981,-.8737,0;3.4549,4.3567,0;1.7453,4.0607,0;1.5058,-.8814,0;3.6264,3.3662,0;1.9168,3.0702,0;;2.5153,4.6989,0;2.8582,2.7179,0;2.0078,-.0133,0;1.5098,.8605,0;.5098,.866,0;2.3447,5.6842,0;1.1502,3.2519,0;2.6399,-2.4092,0;5.0414,-.0275,0;4.5383,.8534,0;4.5328,-.9029,0;3.0288,1.7326,0;3.0202,-.024,0;3.5288,.8513,0;.1502,3.2551,0;-1.9841,1.7495,0;2.1292,-5.0052,0;1.7688,-3.6377,0;3.4967,-4.6448,0;-.9841,1.7425,0;2.6327,-4.1412,0;2.0203,1.7335,0;3.5212,-.8973,0;3.1127,6.3246,0;1.653,4.1163,0;1.6399,-2.4051,0;1.4061,6.0292,0;.0159,1.7355,0;3.1363,-3.2773,0;.2453,-1.3051,0;3.8385,4.6774,0;1.2763,4.2338,0;1.754,-1.3155,0;4.0962,3.1951,0;1.5319,2.7511,0;-.5,.0035,0;5.4257,.2923,0;5.4233,-.3502,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.4995,1.9011,0;2.7673,-.4553,0;3.7786,.4182,0;.1518,3.7551,0;.1486,2.7551,0;-.3498,3.2567,0;-1.9806,2.2494,0;-1.9876,1.2495,0;-2.4841,1.7529,0;1.6972,-4.7534,0;2.5611,-5.257,0;1.8774,-5.4372,0;2.0206,-3.2057,0;1.517,-4.0696,0;1.3368,-3.3859,0;3.7485,-4.2129,0;3.2449,-5.0768,0;3.9287,-4.8966,0;-.9806,2.2425,0;-.9876,1.2425,0;1.3208,6.5218,0;

Duplicates CHEMBL5189933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189933.sdf

Formula	C₂₈H₃₄N₂O₆
MW	494.59
InChIKey	FWLNWSLXIUVTGV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	5.5824
PSA	96.38
MR	143.86
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.40576
PM7_Total_Energy_ev	-6043.39616
PM7_Electronic_Energy_ev	-60422.43911
PM7_Dipole_Debye	3.71319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	475.18
PM7_COSMO_Volue_cubic_ang	602.82
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.8989932677369237
OPENEYE_Name	4-[(4~{a}~{R},5~{R},10~{b}~{R})-6-acetyl-1-~{tert}-butoxycarbonyl-7-ethoxy-2,3,4,4~{a},5,10~{b}-hexahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid
SMILES	c1cc2c(c(c1)OCC)N(C(C3C2N(CCC3)C(=O)OC(C)(C)C)c4ccc(cc4)C(=O)O)C(=O)C
Canonical_SMILES	CCOc1cccc2c1N(C(=O)C)[C@H]([C@@H]1[C@H]2N(CCC1)C(=O)OC(C)(C)C)c1ccc(cc1)C(=O)O
InChI	1/C28H34N2O6/c1-6-35-22-11-7-9-21-24-20(10-8-16-29(24)27(34)36-28(3,4)5)23(30(17(2)31)25(21)22)18-12-14-19(15-13-18)26(32)33/h7,9,11-15,20,23-24H,6,8,10,16H2,1-5H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H34N2O6/c1-6-35-22-11-7-9-21-24-20(10-8-16-29(24)27(34)36-28(3,4)5)23(30(17(2)31)25(21)22)18-12-14-19(15-13-18)26(32)33/h7,9,11-15,20,23-24H,6,8,10,16H2,1-5H3,(H,32,33)/t20-,23+,24-/m1/s1
AuxInfo	1/1/N:23,22,24,25,26,27,1,16,4,17,7,5,6,2,3,18,14,9,8,21,10,12,19,20,11,13,15,28,30,29,32,31,34,33,35,36/E:(3,4,5)(12,13)(14,15)(32,33)/F:23,22,24,25,26,27,1,16,4,17,7,5,6,2,3,18,14,9,8,21,10,12,19,20,11,13,15,28,30,29,32,34,31,33,35,36/E:(3,4,5)(12,13)(14,15)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s5d6;s4;d10;d7s11;s8;;;;s16;s16;s9;s10;s17s19s20;s14;;;;;s23;s24s25s26;s11s14s19;s15s18s20;d13;d14;d15;s13;s12s27;s15s28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;/rC:.4981,-.8737,0;3.4549,4.3567,0;1.7453,4.0607,0;1.5058,-.8814,0;3.6264,3.3662,0;1.9168,3.0702,0;;2.5153,4.6989,0;2.8582,2.7179,0;2.0078,-.0133,0;1.5098,.8605,0;.5098,.866,0;2.3447,5.6842,0;1.1502,3.2519,0;2.6399,-2.4092,0;5.0414,-.0275,0;4.5383,.8534,0;4.5328,-.9029,0;3.0288,1.7326,0;3.0202,-.024,0;3.5288,.8513,0;.1502,3.2551,0;-1.9841,1.7495,0;2.1292,-5.0052,0;1.7688,-3.6377,0;3.4967,-4.6448,0;-.9841,1.7425,0;2.6327,-4.1412,0;2.0203,1.7335,0;3.5212,-.8973,0;3.1127,6.3246,0;1.653,4.1163,0;1.6399,-2.4051,0;1.4061,6.0292,0;.0159,1.7355,0;3.1363,-3.2773,0;.2453,-1.3051,0;3.8385,4.6774,0;1.2763,4.2338,0;1.754,-1.3155,0;4.0962,3.1951,0;1.5319,2.7511,0;-.5,.0035,0;5.4257,.2923,0;5.4233,-.3502,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.4995,1.9011,0;2.7673,-.4553,0;3.7786,.4182,0;.1518,3.7551,0;.1486,2.7551,0;-.3498,3.2567,0;-1.9806,2.2494,0;-1.9876,1.2495,0;-2.4841,1.7529,0;1.6972,-4.7534,0;2.5611,-5.257,0;1.8774,-5.4372,0;2.0206,-3.2057,0;1.517,-4.0696,0;1.3368,-3.3859,0;3.7485,-4.2129,0;3.2449,-5.0768,0;3.9287,-4.8966,0;-.9806,2.2425,0;-.9876,1.2425,0;1.3208,6.5218,0;
Duplicates	CHEMBL5189933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189933.sdf