CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190957 (104829)

Formula C₂₁H₂₀ClNO₃

MW 369.85

InChIKey VFGXRQTXBKIHBH-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

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 4.22

logP 4.975

PSA 59.3

MR 103.891

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.34607

PM7_Total_Energy_ev -4188.48029

PM7_Electronic_Energy_ev -32022.79706

PM7_Dipole_Debye 6.28128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 389.13

PM7_COSMO_Volue_cubic_ang 440.46

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.5071678497755125

OPENEYE_Name 5-[3-[2-(2-chlorophenyl)acetyl]indol-1-yl]pentanoic acid

SMILES c1ccc2c(c1)c(cn2CCCCC(=O)O)C(=O)Cc3ccccc3Cl

Canonical_SMILES OC(=O)CCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1Cl

InChI 1/C21H20ClNO3/c22-18-9-3-1-7-15(18)13-20(24)17-14-23(12-6-5-11-21(25)26)19-10-4-2-8-16(17)19/h1-4,7-10,14H,5-6,11-13H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H20ClNO3/c22-18-9-3-1-7-15(18)13-20(24)17-14-23(12-6-5-11-21(25)26)19-10-4-2-8-16(17)19/h1-4,7-10,14H,5-6,11-13H2,(H,25,26)

AuxInfo 1/1/N:2,1,4,3,19,20,6,5,8,7,18,21,17,9,12,10,11,14,13,15,16,26,22,23,24,25/E:(25,26)/F:2,1,4,3,19,20,6,5,8,7,18,21,17,9,12,10,11,14,13,15,16,26,22,23,25,24/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d9s10;d6;d7s10;d8s12;s11;;s12s15;s16;s18;s19;s20;s9s13s21;d15;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;6.6077,-1.1385,0;0,1.0058,0;6.9222,-2.0877,0;.868,-.4978,0;5.6295,-.9305,0;.868,1.5138,0;6.2518,-2.8367,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.959,-1.6795,0;1.736,1.0058,0;5.2668,-2.6364,0;3.0028,-1.2636,0;4.2388,6.0722,0;3.9809,-1.4715,0;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;4.5998,-3.3815,0;-.4327,-.2506,0;6.9411,-.7659,0;-.4337,1.2545,0;7.4117,-2.1896,0;.8677,-.9978,0;5.4743,-.4552,0;.868,2.0138,0;6.4091,-3.3113,0;3.7858,.5023,0;3.8769,-1.9606,0;4.0849,-.9825,0;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 ChEBI190957

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190957.sdf

Formula	C₂₁H₂₀ClNO₃
MW	369.85
InChIKey	VFGXRQTXBKIHBH-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
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	4.22
logP	4.975
PSA	59.3
MR	103.891
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.34607
PM7_Total_Energy_ev	-4188.48029
PM7_Electronic_Energy_ev	-32022.79706
PM7_Dipole_Debye	6.28128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	389.13
PM7_COSMO_Volue_cubic_ang	440.46
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.5071678497755125
OPENEYE_Name	5-[3-[2-(2-chlorophenyl)acetyl]indol-1-yl]pentanoic acid
SMILES	c1ccc2c(c1)c(cn2CCCCC(=O)O)C(=O)Cc3ccccc3Cl
Canonical_SMILES	OC(=O)CCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1Cl
InChI	1/C21H20ClNO3/c22-18-9-3-1-7-15(18)13-20(24)17-14-23(12-6-5-11-21(25)26)19-10-4-2-8-16(17)19/h1-4,7-10,14H,5-6,11-13H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H20ClNO3/c22-18-9-3-1-7-15(18)13-20(24)17-14-23(12-6-5-11-21(25)26)19-10-4-2-8-16(17)19/h1-4,7-10,14H,5-6,11-13H2,(H,25,26)
AuxInfo	1/1/N:2,1,4,3,19,20,6,5,8,7,18,21,17,9,12,10,11,14,13,15,16,26,22,23,24,25/E:(25,26)/F:2,1,4,3,19,20,6,5,8,7,18,21,17,9,12,10,11,14,13,15,16,26,22,23,25,24/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d9s10;d6;d7s10;d8s12;s11;;s12s15;s16;s18;s19;s20;s9s13s21;d15;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;6.6077,-1.1385,0;0,1.0058,0;6.9222,-2.0877,0;.868,-.4978,0;5.6295,-.9305,0;.868,1.5138,0;6.2518,-2.8367,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.959,-1.6795,0;1.736,1.0058,0;5.2668,-2.6364,0;3.0028,-1.2636,0;4.2388,6.0722,0;3.9809,-1.4715,0;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;4.5998,-3.3815,0;-.4327,-.2506,0;6.9411,-.7659,0;-.4337,1.2545,0;7.4117,-2.1896,0;.8677,-.9978,0;5.4743,-.4552,0;.868,2.0138,0;6.4091,-3.3113,0;3.7858,.5023,0;3.8769,-1.9606,0;4.0849,-.9825,0;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	ChEBI190957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190957.sdf