CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48392 (13969)

Formula C₂₃H₂₂F₃NO₂

MW 401.43

InChIKey CWUNPFVHATZKFE-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.32

logP 6.6695

PSA 38.33

MR 106.914

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.20502

PM7_Total_Energy_ev -5296.60063

PM7_Electronic_Energy_ev -37731.40639

PM7_Dipole_Debye 3.68979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 424.58

PM7_COSMO_Volue_cubic_ang 474.64

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.9087571038944566

OPENEYE_Name 3-[3-(trifluoromethyl)phenyl]propyl ~{N}-[(1~{R})-1-(1-naphthyl)ethyl]carbamate

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)OCCCc3cccc(c3)C(F)(F)F

Canonical_SMILES O=C(N[C@@H](c1cccc2c1cccc2)C)OCCCc1cccc(c1)C(F)(F)F

InChI 1/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1

AuxInfo 1/1/N:18,1,2,4,3,20,9,19,5,7,10,6,8,21,11,22,14,12,15,16,13,17,23,27,28,29,24,25,26/E:(24,25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;s9d11;d10s11;d8s13;;;s14;s19;s20;s16s18;s15;s17s22;d17;s17s21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;0,1.0057,0;3.4748,.0022,0;8.5864,8.4739,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;8.085,7.6087,0;8.0828,9.3438,0;6.5813,8.4744,0;1.7371,0,0;1.7358,1.0057,0;7.0849,7.6045,0;7.0776,9.3485,0;2.6012,1.5124,0;4.0942,4.1324,0;2.5939,4.2624,0;6.5873,6.7372,0;6.0896,5.8698,0;5.5919,5.0025,0;2.5965,3.2624,0;6.5766,10.2139,0;3.5965,3.2651,0;3.5919,4.9971,0;5.0942,4.1351,0;7.442,10.715,0;5.7112,9.7128,0;6.0755,11.0793,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;9.0864,8.4737,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;8.3355,7.1759,0;8.3335,9.7764,0;6.0813,8.4724,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;6.1536,6.986,0;7.0209,6.4883,0;5.6559,6.1187,0;6.5232,5.621,0;5.1582,5.2513,0;6.0256,4.7536,0;2.0965,3.2611,0;3.8477,2.8327,0;

Duplicates ChEBI48392

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48392.sdf

Formula	C₂₃H₂₂F₃NO₂
MW	401.43
InChIKey	CWUNPFVHATZKFE-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.32
logP	6.6695
PSA	38.33
MR	106.914
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.20502
PM7_Total_Energy_ev	-5296.60063
PM7_Electronic_Energy_ev	-37731.40639
PM7_Dipole_Debye	3.68979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	424.58
PM7_COSMO_Volue_cubic_ang	474.64
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.9087571038944566
OPENEYE_Name	3-[3-(trifluoromethyl)phenyl]propyl ~{N}-[(1~{R})-1-(1-naphthyl)ethyl]carbamate
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)OCCCc3cccc(c3)C(F)(F)F
Canonical_SMILES	O=C(N[C@@H](c1cccc2c1cccc2)C)OCCCc1cccc(c1)C(F)(F)F
InChI	1/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1
AuxInfo	1/1/N:18,1,2,4,3,20,9,19,5,7,10,6,8,21,11,22,14,12,15,16,13,17,23,27,28,29,24,25,26/E:(24,25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;s9d11;d10s11;d8s13;;;s14;s19;s20;s16s18;s15;s17s22;d17;s17s21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;0,1.0057,0;3.4748,.0022,0;8.5864,8.4739,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;8.085,7.6087,0;8.0828,9.3438,0;6.5813,8.4744,0;1.7371,0,0;1.7358,1.0057,0;7.0849,7.6045,0;7.0776,9.3485,0;2.6012,1.5124,0;4.0942,4.1324,0;2.5939,4.2624,0;6.5873,6.7372,0;6.0896,5.8698,0;5.5919,5.0025,0;2.5965,3.2624,0;6.5766,10.2139,0;3.5965,3.2651,0;3.5919,4.9971,0;5.0942,4.1351,0;7.442,10.715,0;5.7112,9.7128,0;6.0755,11.0793,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;9.0864,8.4737,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;8.3355,7.1759,0;8.3335,9.7764,0;6.0813,8.4724,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;6.1536,6.986,0;7.0209,6.4883,0;5.6559,6.1187,0;6.5232,5.621,0;5.1582,5.2513,0;6.0256,4.7536,0;2.0965,3.2611,0;3.8477,2.8327,0;
Duplicates	ChEBI48392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48392.sdf