CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183674 (98460)

Formula C₂₃H₂₆N₂O₃

MW 378.47

InChIKey PAIZLLVUTPSHRQ-PWIKPTQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 4

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 3.99

logP 4.9522

PSA 71.33

MR 111.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.04416

PM7_Total_Energy_ev -4434.70711

PM7_Electronic_Energy_ev -37195.62208

PM7_Dipole_Debye 6.70928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 413.04

PM7_COSMO_Volue_cubic_ang 477.76

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.3508978166202974

OPENEYE_Name 5-[3-[(1-methyl-1-phenyl-ethyl)carbamoyl]indol-1-yl]pentanoic acid

SMILES c1ccc(cc1)C(C)(C)NC(=O)c2cn(c3c2cccc3)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCn1cc(c2c1cccc2)C(=O)NC(c1ccccc1)(C)C

InChI 1/C23H26N2O3/c1-23(2,17-10-4-3-5-11-17)24-22(28)19-16-25(15-9-8-14-21(26)27)20-13-7-6-12-18(19)20/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)(H,26,27)/f/h24,26H

InChI_3D 1S/C23H26N2O3/c1-23(2,17-10-4-3-5-11-17)24-22(28)19-16-25(15-9-8-14-21(26)27)20-13-7-6-12-18(19)20/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)(H,26,27)

AuxInfo 1/1/N:17,18,1,3,4,2,5,20,21,7,8,6,9,19,22,10,13,11,12,14,16,15,23,25,24,27,28,26/E:(1,2)(4,5)(10,11)(26,27)/F:17,18,1,3,4,2,5,20,21,7,8,6,9,19,22,10,13,11,12,14,16,15,23,25,24,28,27,26/E:(1,2)(4,5)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;;;;s16;s19;s20;s21;s13s17s18;s10s14s22;s15s23;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:3.8044,-6.5342,0;;4.4758,-5.793,0;2.8257,-6.329,0;0,1.0058,0;.868,-.4978,0;4.1652,-4.837,0;2.5151,-5.373,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.1833,-4.6221,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2388,6.0722,0;3.5936,-2.6488,0;1.6915,-3.2667,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6426,-2.9578,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.9809,-1.4715,0;5.217,6.2801,0;3.5697,6.8153,0;3.9589,-7.0097,0;-.4327,-.2506,0;4.9647,-5.8977,0;2.4916,-6.7011,0;-.4337,1.2545,0;.8677,-.9978,0;4.5009,-4.4664,0;2.0257,-5.2705,0;.868,2.0138,0;3.7858,.5023,0;3.7481,-3.1243,0;3.4392,-2.1732,0;4.0692,-2.4943,0;1.537,-2.7912,0;1.846,-3.7423,0;1.216,-3.4212,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;1.8445,-1.9027,0;3.7242,7.2909,0;

Duplicates ChEBI183674

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183674.sdf

Formula	C₂₃H₂₆N₂O₃
MW	378.47
InChIKey	PAIZLLVUTPSHRQ-PWIKPTQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	4
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	3.99
logP	4.9522
PSA	71.33
MR	111.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.04416
PM7_Total_Energy_ev	-4434.70711
PM7_Electronic_Energy_ev	-37195.62208
PM7_Dipole_Debye	6.70928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	413.04
PM7_COSMO_Volue_cubic_ang	477.76
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.3508978166202974
OPENEYE_Name	5-[3-[(1-methyl-1-phenyl-ethyl)carbamoyl]indol-1-yl]pentanoic acid
SMILES	c1ccc(cc1)C(C)(C)NC(=O)c2cn(c3c2cccc3)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCn1cc(c2c1cccc2)C(=O)NC(c1ccccc1)(C)C
InChI	1/C23H26N2O3/c1-23(2,17-10-4-3-5-11-17)24-22(28)19-16-25(15-9-8-14-21(26)27)20-13-7-6-12-18(19)20/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)(H,26,27)/f/h24,26H
InChI_3D	1S/C23H26N2O3/c1-23(2,17-10-4-3-5-11-17)24-22(28)19-16-25(15-9-8-14-21(26)27)20-13-7-6-12-18(19)20/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)(H,26,27)
AuxInfo	1/1/N:17,18,1,3,4,2,5,20,21,7,8,6,9,19,22,10,13,11,12,14,16,15,23,25,24,27,28,26/E:(1,2)(4,5)(10,11)(26,27)/F:17,18,1,3,4,2,5,20,21,7,8,6,9,19,22,10,13,11,12,14,16,15,23,25,24,28,27,26/E:(1,2)(4,5)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;;;;s16;s19;s20;s21;s13s17s18;s10s14s22;s15s23;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:3.8044,-6.5342,0;;4.4758,-5.793,0;2.8257,-6.329,0;0,1.0058,0;.868,-.4978,0;4.1652,-4.837,0;2.5151,-5.373,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.1833,-4.6221,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2388,6.0722,0;3.5936,-2.6488,0;1.6915,-3.2667,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6426,-2.9578,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.9809,-1.4715,0;5.217,6.2801,0;3.5697,6.8153,0;3.9589,-7.0097,0;-.4327,-.2506,0;4.9647,-5.8977,0;2.4916,-6.7011,0;-.4337,1.2545,0;.8677,-.9978,0;4.5009,-4.4664,0;2.0257,-5.2705,0;.868,2.0138,0;3.7858,.5023,0;3.7481,-3.1243,0;3.4392,-2.1732,0;4.0692,-2.4943,0;1.537,-2.7912,0;1.846,-3.7423,0;1.216,-3.4212,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;1.8445,-1.9027,0;3.7242,7.2909,0;
Duplicates	ChEBI183674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183674.sdf