CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183860 (98618)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey UUTHIAPDCFFQKQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.7611

PSA 59.3

MR 100.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.99309

PM7_Total_Energy_ev -4016.05084

PM7_Electronic_Energy_ev -33702.93564

PM7_Dipole_Debye 6.60348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 359.12

PM7_COSMO_Volue_cubic_ang 444.05

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.355912454655381

OPENEYE_Name 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid

SMILES c1ccc2c(c1)c(cn2CCCCC(=O)O)C(=O)C3C(C3(C)C)(C)C

Canonical_SMILES OC(=O)CCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C

InChI 1/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)

AuxInfo 1/1/N:14,15,16,17,1,2,19,20,3,4,18,21,5,6,7,8,10,9,11,12,13,22,24,25,23/E:(1,2,3,4)(20,21)(23,24)/F:14,15,16,17,1,2,19,20,3,4,18,21,5,6,7,8,10,9,11,12,13,22,25,24,23/E:(1,2,3,4)(20,21)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s9;s11;s11s12;s12;s12;s13;s13;s10;s18;s19;s20;s5s8s21;d9;d10;s10;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2388,6.0722,0;4.7145,-1.6275,0;4.6792,-2.6269,0;5.5645,-2.1578,0;5.2181,-4.2918,0;3.6888,-2.7653,0;6.2337,-1.4147,0;6.1796,-2.9463,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.217,6.2801,0;3.5697,6.8153,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.9017,-1.1639,0;4.7424,-4.4458,0;5.6938,-4.1379,0;5.3721,-4.7675,0;3.758,-3.2605,0;3.6196,-2.2701,0;3.1936,-2.8345,0;5.8621,-1.0802,0;6.5683,-1.0432,0;6.6052,-1.7493,0;6.5738,-2.6388,0;5.7853,-3.2539,0;6.4871,-3.3406,0;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;3.7242,7.2909,0;

Duplicates ChEBI183860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183860.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	UUTHIAPDCFFQKQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.7611
PSA	59.3
MR	100.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.99309
PM7_Total_Energy_ev	-4016.05084
PM7_Electronic_Energy_ev	-33702.93564
PM7_Dipole_Debye	6.60348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	359.12
PM7_COSMO_Volue_cubic_ang	444.05
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.355912454655381
OPENEYE_Name	5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
SMILES	c1ccc2c(c1)c(cn2CCCCC(=O)O)C(=O)C3C(C3(C)C)(C)C
Canonical_SMILES	OC(=O)CCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C
InChI	1/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)
AuxInfo	1/1/N:14,15,16,17,1,2,19,20,3,4,18,21,5,6,7,8,10,9,11,12,13,22,24,25,23/E:(1,2,3,4)(20,21)(23,24)/F:14,15,16,17,1,2,19,20,3,4,18,21,5,6,7,8,10,9,11,12,13,22,25,24,23/E:(1,2,3,4)(20,21)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s9;s11;s11s12;s12;s12;s13;s13;s10;s18;s19;s20;s5s8s21;d9;d10;s10;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2388,6.0722,0;4.7145,-1.6275,0;4.6792,-2.6269,0;5.5645,-2.1578,0;5.2181,-4.2918,0;3.6888,-2.7653,0;6.2337,-1.4147,0;6.1796,-2.9463,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.217,6.2801,0;3.5697,6.8153,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.9017,-1.1639,0;4.7424,-4.4458,0;5.6938,-4.1379,0;5.3721,-4.7675,0;3.758,-3.2605,0;3.6196,-2.2701,0;3.1936,-2.8345,0;5.8621,-1.0802,0;6.5683,-1.0432,0;6.6052,-1.7493,0;6.5738,-2.6388,0;5.7853,-3.2539,0;6.4871,-3.3406,0;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;3.7242,7.2909,0;
Duplicates	ChEBI183860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183860.sdf