CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183883_s0 (98632)

Formula C₂₇H₃₆N₂O₅

MW 468.59

InChIKey OBMAZJVHPAVADF-OTIVJZDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.6466

PSA 99.1

MR 136.608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.02313

PM7_Total_Energy_ev -5651.90642

PM7_Electronic_Energy_ev -58233.56274

PM7_Dipole_Debye 3.1338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 433.97

PM7_COSMO_Volue_cubic_ang 610.26

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.5922530751851385

OPENEYE_Name 2-ethoxy-4-[2-[[(1~{S})-1-[2-[(1~{S},3~{R})-3-hydroxy-1-piperidyl]phenyl]-3-methyl-butyl]amino]-2-oxo-ethyl]benzoic acid

SMILES c1ccc(c(c1)C(CC(C)C)NC(=O)Cc2ccc(c(c2)OCC)C(=O)O)N3CCCC(C3)O

Canonical_SMILES CCOc1cc(ccc1C(=O)O)CC(=O)N[C@H](c1ccccc1N1CCC[C@H](C1)O)CC(C)C

InChI 1/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)/t20-,23+/m1/s1

AuxInfo 1/1/N:20,21,22,25,1,2,15,16,4,6,5,3,17,24,7,23,18,27,9,19,10,8,26,11,12,14,13,29,28,33,31,30,32,34/E:(2,3)(32,33)/F:20,21,22,25,1,2,15,16,4,6,5,3,17,24,7,23,18,27,9,19,10,8,26,11,12,14,13,29,28,33,31,32,30,34/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;d6s10;s7d8;s8;;;s15;s15;;s16s18;;;;s9s14;;s20;s10s24;s21s22s24;s11s17s18;s14s26;d13;d14;s13;s19;s12s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s32;s33;/rC:0,5.0208,0;.8675,4.5233,0;-2.7171,8.2227,0;-.8675,4.5233,0;-2.2235,7.353,0;.8675,3.5181,0;-3.73,6.4921,0;-3.7223,8.2271,0;-2.7248,6.4877,0;-.8675,3.5181,0;0,3.0104,0;-4.2338,7.3618,0;-4.2159,9.0968,0;-1.7299,4.7527,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-6.2414,5.6386,0;-3.9674,2.8933,0;-4.3375,1.5283,0;-2.2273,5.6202,0;-2.6025,2.5232,0;-5.7376,6.5024,0;-1.735,3.0207,0;-3.47,2.0258,0;0,2.0104,0;-2.2324,3.8882,0;-5.2159,9.1041,0;-.7299,4.7498,0;-3.7096,9.9591,0;2.5912,.7997,0;-5.2338,7.3662,0;0,5.5208,0;1.3001,4.7739,0;-2.4646,8.6542,0;-1.3002,4.7739,0;-1.7235,7.3508,0;1.3012,3.2694,0;-3.9806,6.0595,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-5.8095,5.3867,0;-6.6733,5.8905,0;-6.4933,5.2067,0;-3.5337,3.142,0;-4.4012,2.6445,0;-4.2162,3.327,0;-4.5862,1.9621,0;-4.7712,1.2796,0;-4.0888,1.0946,0;-1.7936,5.8689,0;-2.6611,5.3715,0;-2.8512,2.957,0;-2.3538,2.0895,0;-6.1695,6.7543,0;-5.3057,6.2505,0;-1.4863,2.5869,0;-3.2213,1.592,0;-2.7324,3.8896,0;-3.9564,10.3939,0;2.9122,.4164,0;

Duplicates ChEBI183883_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183883_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183883_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183883_s0.sdf

Formula	C₂₇H₃₆N₂O₅
MW	468.59
InChIKey	OBMAZJVHPAVADF-OTIVJZDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.6466
PSA	99.1
MR	136.608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.02313
PM7_Total_Energy_ev	-5651.90642
PM7_Electronic_Energy_ev	-58233.56274
PM7_Dipole_Debye	3.1338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	433.97
PM7_COSMO_Volue_cubic_ang	610.26
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.5922530751851385
OPENEYE_Name	2-ethoxy-4-[2-[[(1~{S})-1-[2-[(1~{S},3~{R})-3-hydroxy-1-piperidyl]phenyl]-3-methyl-butyl]amino]-2-oxo-ethyl]benzoic acid
SMILES	c1ccc(c(c1)C(CC(C)C)NC(=O)Cc2ccc(c(c2)OCC)C(=O)O)N3CCCC(C3)O
Canonical_SMILES	CCOc1cc(ccc1C(=O)O)CC(=O)N[C@H](c1ccccc1N1CCC[C@H](C1)O)CC(C)C
InChI	1/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)/t20-,23+/m1/s1
AuxInfo	1/1/N:20,21,22,25,1,2,15,16,4,6,5,3,17,24,7,23,18,27,9,19,10,8,26,11,12,14,13,29,28,33,31,30,32,34/E:(2,3)(32,33)/F:20,21,22,25,1,2,15,16,4,6,5,3,17,24,7,23,18,27,9,19,10,8,26,11,12,14,13,29,28,33,31,32,30,34/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;d6s10;s7d8;s8;;;s15;s15;;s16s18;;;;s9s14;;s20;s10s24;s21s22s24;s11s17s18;s14s26;d13;d14;s13;s19;s12s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s32;s33;/rC:0,5.0208,0;.8675,4.5233,0;-2.7171,8.2227,0;-.8675,4.5233,0;-2.2235,7.353,0;.8675,3.5181,0;-3.73,6.4921,0;-3.7223,8.2271,0;-2.7248,6.4877,0;-.8675,3.5181,0;0,3.0104,0;-4.2338,7.3618,0;-4.2159,9.0968,0;-1.7299,4.7527,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-6.2414,5.6386,0;-3.9674,2.8933,0;-4.3375,1.5283,0;-2.2273,5.6202,0;-2.6025,2.5232,0;-5.7376,6.5024,0;-1.735,3.0207,0;-3.47,2.0258,0;0,2.0104,0;-2.2324,3.8882,0;-5.2159,9.1041,0;-.7299,4.7498,0;-3.7096,9.9591,0;2.5912,.7997,0;-5.2338,7.3662,0;0,5.5208,0;1.3001,4.7739,0;-2.4646,8.6542,0;-1.3002,4.7739,0;-1.7235,7.3508,0;1.3012,3.2694,0;-3.9806,6.0595,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-5.8095,5.3867,0;-6.6733,5.8905,0;-6.4933,5.2067,0;-3.5337,3.142,0;-4.4012,2.6445,0;-4.2162,3.327,0;-4.5862,1.9621,0;-4.7712,1.2796,0;-4.0888,1.0946,0;-1.7936,5.8689,0;-2.6611,5.3715,0;-2.8512,2.957,0;-2.3538,2.0895,0;-6.1695,6.7543,0;-5.3057,6.2505,0;-1.4863,2.5869,0;-3.2213,1.592,0;-2.7324,3.8896,0;-3.9564,10.3939,0;2.9122,.4164,0;
Duplicates	ChEBI183883_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183883_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183883_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183883_s0.sdf