CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183693 (98477)

Formula C₂₄H₂₁NO₃

MW 371.43

InChIKey BYIVGHIYNFQIJX-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

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 4.57

logP 5.2804

PSA 59.3

MR 111.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.06661

PM7_Total_Energy_ev -4302.97967

PM7_Electronic_Energy_ev -35980.8559

PM7_Dipole_Debye 7.23439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 376.52

PM7_COSMO_Volue_cubic_ang 458.09

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.7931922684358255

OPENEYE_Name 5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentanoic acid

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C24H21NO3/c26-23(27)14-5-6-15-25-16-21(19-11-3-4-13-22(19)25)24(28)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,5-6,14-15H2,(H,26,27)/f/h26H

InChI_3D 1S/C24H21NO3/c26-23(27)14-5-6-15-25-16-21(19-11-3-4-13-22(19)25)24(28)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,5-6,14-15H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,22,23,5,6,9,7,8,10,11,21,24,12,13,14,15,16,17,18,20,19,25,27,28,26/E:(26,27)/F:1,2,3,4,22,23,5,6,9,7,8,10,11,21,24,12,13,14,15,16,17,18,20,19,25,28,27,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s23;s12s18s24;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2388,6.0722,0;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;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;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 ChEBI183693

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183693.sdf

Formula	C₂₄H₂₁NO₃
MW	371.43
InChIKey	BYIVGHIYNFQIJX-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
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	4.57
logP	5.2804
PSA	59.3
MR	111.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.06661
PM7_Total_Energy_ev	-4302.97967
PM7_Electronic_Energy_ev	-35980.8559
PM7_Dipole_Debye	7.23439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	376.52
PM7_COSMO_Volue_cubic_ang	458.09
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.7931922684358255
OPENEYE_Name	5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentanoic acid
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C24H21NO3/c26-23(27)14-5-6-15-25-16-21(19-11-3-4-13-22(19)25)24(28)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,5-6,14-15H2,(H,26,27)/f/h26H
InChI_3D	1S/C24H21NO3/c26-23(27)14-5-6-15-25-16-21(19-11-3-4-13-22(19)25)24(28)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,5-6,14-15H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,22,23,5,6,9,7,8,10,11,21,24,12,13,14,15,16,17,18,20,19,25,27,28,26/E:(26,27)/F:1,2,3,4,22,23,5,6,9,7,8,10,11,21,24,12,13,14,15,16,17,18,20,19,25,28,27,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s23;s12s18s24;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2388,6.0722,0;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;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;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	ChEBI183693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183693.sdf