CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188506 (102812)

Formula C₂₉H₂₇FN₂O₂

MW 454.54

InChIKey VHFAMHWIQKTZMV-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 6.9989

PSA 51.1

MR 135.132

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.21622

PM7_Total_Energy_ev -5354.61401

PM7_Electronic_Energy_ev -49932.77636

PM7_Dipole_Debye 2.24639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 448.13

PM7_COSMO_Volue_cubic_ang 565.08

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.4858672666259913

OPENEYE_Name 5-(4-fluorophenyl)-2-isopropyl-1-(3-oxopropyl)-~{N},4-diphenyl-pyrrole-3-carboxamide

SMILES c1ccc(cc1)c2c(c(n(c2c3ccc(cc3)F)CCC=O)C(C)C)C(=O)Nc4ccccc4

Canonical_SMILES O=CCCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1

InChI 1/C29H27FN2O2/c1-20(2)27-26(29(34)31-24-12-7-4-8-13-24)25(21-10-5-3-6-11-21)28(32(27)18-9-19-33)22-14-16-23(30)17-15-22/h3-8,10-17,19-20H,9,18H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C29H27FN2O2/c1-20(2)27-26(29(34)31-24-12-7-4-8-13-24)25(21-10-5-3-6-11-21)28(32(27)18-9-19-33)22-14-16-23(30)17-15-22/h3-8,10-17,19-20H,9,18H2,1-2H3,(H,31,34)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,27,7,8,11,12,9,10,13,14,28,23,29,15,16,20,19,17,18,22,21,24,34,31,30,32,33/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;s15;s17;d11s12;s13d14;s16d17;d18;;s18;;;s23;s27;s22s25s26;s21s22s28;s19s24;d23;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-2.2143,-3.0393,0;4.3495,-3.144,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;3.3551,-3.2502,0;4.76,-2.2321,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.9986,.5888,0;-1.4632,2.2391,0;2.7652,-2.4363,0;4.1701,-1.4182,0;-2.9548,.899,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;1.0015,0,0;3.1698,-1.5161,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;.4962,4.5426,0;1.5883,-.8097,0;2.6707,2.4417,0;3.9299,1.7979,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;2.583,-.7064,0;1.3615,5.0439,0;1.1805,-1.7228,0;-4.1211,2.1895,0;-2.5087,-3.4434,0;4.6429,-3.5489,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;3.1519,-3.707,0;5.2574,-2.1812,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.2681,-2.4894,0;4.3754,-.9622,0;-3.3252,.5632,0;-2.522,3.0387,0;.0628,4.7919,0;2.195,2.2879,0;2.5169,2.9175,0;3.1465,2.5956,0;3.7761,2.2737,0;4.0837,1.3222,0;4.4056,1.9518,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;3.1322,1.0145,0;2.7869,-.2499,0;

Duplicates ChEBI188506

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188506.sdf

Formula	C₂₉H₂₇FN₂O₂
MW	454.54
InChIKey	VHFAMHWIQKTZMV-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	6.9989
PSA	51.1
MR	135.132
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.21622
PM7_Total_Energy_ev	-5354.61401
PM7_Electronic_Energy_ev	-49932.77636
PM7_Dipole_Debye	2.24639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	448.13
PM7_COSMO_Volue_cubic_ang	565.08
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.4858672666259913
OPENEYE_Name	5-(4-fluorophenyl)-2-isopropyl-1-(3-oxopropyl)-~{N},4-diphenyl-pyrrole-3-carboxamide
SMILES	c1ccc(cc1)c2c(c(n(c2c3ccc(cc3)F)CCC=O)C(C)C)C(=O)Nc4ccccc4
Canonical_SMILES	O=CCCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
InChI	1/C29H27FN2O2/c1-20(2)27-26(29(34)31-24-12-7-4-8-13-24)25(21-10-5-3-6-11-21)28(32(27)18-9-19-33)22-14-16-23(30)17-15-22/h3-8,10-17,19-20H,9,18H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C29H27FN2O2/c1-20(2)27-26(29(34)31-24-12-7-4-8-13-24)25(21-10-5-3-6-11-21)28(32(27)18-9-19-33)22-14-16-23(30)17-15-22/h3-8,10-17,19-20H,9,18H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,27,7,8,11,12,9,10,13,14,28,23,29,15,16,20,19,17,18,22,21,24,34,31,30,32,33/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;s15;s17;d11s12;s13d14;s16d17;d18;;s18;;;s23;s27;s22s25s26;s21s22s28;s19s24;d23;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-2.2143,-3.0393,0;4.3495,-3.144,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;3.3551,-3.2502,0;4.76,-2.2321,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.9986,.5888,0;-1.4632,2.2391,0;2.7652,-2.4363,0;4.1701,-1.4182,0;-2.9548,.899,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;1.0015,0,0;3.1698,-1.5161,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;.4962,4.5426,0;1.5883,-.8097,0;2.6707,2.4417,0;3.9299,1.7979,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;2.583,-.7064,0;1.3615,5.0439,0;1.1805,-1.7228,0;-4.1211,2.1895,0;-2.5087,-3.4434,0;4.6429,-3.5489,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;3.1519,-3.707,0;5.2574,-2.1812,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.2681,-2.4894,0;4.3754,-.9622,0;-3.3252,.5632,0;-2.522,3.0387,0;.0628,4.7919,0;2.195,2.2879,0;2.5169,2.9175,0;3.1465,2.5956,0;3.7761,2.2737,0;4.0837,1.3222,0;4.4056,1.9518,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;3.1322,1.0145,0;2.7869,-.2499,0;
Duplicates	ChEBI188506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188506.sdf