CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109166 (9826)

Formula C₃₁H₃₀FN₃O₄

MW 527.6

InChIKey IJRNFQWYGRIIJZ-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 5.015

PSA 98.74

MR 150.095

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.13284

PM7_Total_Energy_ev -6417.52306

PM7_Electronic_Energy_ev -58945.92806

PM7_Dipole_Debye 7.32763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 516.36

PM7_COSMO_Volue_cubic_ang 621.96

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.158214982042073

OPENEYE_Name (4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]-~{N}-(2-hydroxyethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=C(CC5)C(=O)NCCO)CC3)F

Canonical_SMILES OCCNC(=O)C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F

InChI 1/C31H30FN3O4/c32-26-7-3-2-6-25(26)29(38)34-24-11-9-21(10-12-24)30(39)35-17-15-31(19-22-5-1-4-8-27(22)35)14-13-23(20-31)28(37)33-16-18-36/h1-12,20,36H,13-19H2,(H,33,37)(H,34,38)/f/h33-34H

InChI_3D 1S/C31H30FN3O4/c32-26-7-3-2-6-25(26)29(38)34-24-11-9-21(10-12-24)30(39)35-17-15-31(19-22-5-1-4-8-27(22)35)14-13-23(20-31)28(37)33-16-18-36/h1-12,20,36H,13-19H2,(H,33,37)(H,34,38)/t31-/m0/s1

AuxInfo 1/1/N:2,1,4,3,8,5,12,9,6,7,10,11,25,26,27,30,28,31,24,19,13,15,20,17,14,18,16,23,22,21,29,39,34,33,32,38,37,36,35/E:(9,10)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;s19s24s26s27;;s30;s16s21s28;s17s22;s23s30;d21;d22;d23;s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s31;s31;s33;s34;s38;/rC:;8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;0,2.0104,0;4.3936,8.7417,0;4.2623,9.7331,0;5.8676,5.3682,0;1.735,2.0001,0;3.3831,10.2095,0;6.377,8.5573,0;5.1645,10.1643,0;5.8535,9.4395,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;2.4769,11.6856,0;1.5977,12.1621,0;5.8705,6.3682,0;1.7379,3.0001,0;3.3561,11.2092,0;6.7321,4.8656,0;2.5995,1.4976,0;2.5309,9.6864,0;.7185,12.6386,0;0,3.0104,0;0,-.5,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;4.0312,8.3973,0;6.8281,8.7729,0;6.2672,9.0451,0;5.561,10.469,0;4.9029,10.5904,0;6.2657,9.1566,0;6.1779,9.8199,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;2.2387,11.246,0;2.7152,12.1252,0;1.836,12.6017,0;1.3595,11.7225,0;1.3057,3.2514,0;3.7822,11.4708,0;.7051,13.1384,0;

Duplicates CHEMBL109166

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109166.sdf

Formula	C₃₁H₃₀FN₃O₄
MW	527.6
InChIKey	IJRNFQWYGRIIJZ-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	5.015
PSA	98.74
MR	150.095
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.13284
PM7_Total_Energy_ev	-6417.52306
PM7_Electronic_Energy_ev	-58945.92806
PM7_Dipole_Debye	7.32763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	516.36
PM7_COSMO_Volue_cubic_ang	621.96
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.158214982042073
OPENEYE_Name	(4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]-~{N}-(2-hydroxyethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=C(CC5)C(=O)NCCO)CC3)F
Canonical_SMILES	OCCNC(=O)C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F
InChI	1/C31H30FN3O4/c32-26-7-3-2-6-25(26)29(38)34-24-11-9-21(10-12-24)30(39)35-17-15-31(19-22-5-1-4-8-27(22)35)14-13-23(20-31)28(37)33-16-18-36/h1-12,20,36H,13-19H2,(H,33,37)(H,34,38)/f/h33-34H
InChI_3D	1S/C31H30FN3O4/c32-26-7-3-2-6-25(26)29(38)34-24-11-9-21(10-12-24)30(39)35-17-15-31(19-22-5-1-4-8-27(22)35)14-13-23(20-31)28(37)33-16-18-36/h1-12,20,36H,13-19H2,(H,33,37)(H,34,38)/t31-/m0/s1
AuxInfo	1/1/N:2,1,4,3,8,5,12,9,6,7,10,11,25,26,27,30,28,31,24,19,13,15,20,17,14,18,16,23,22,21,29,39,34,33,32,38,37,36,35/E:(9,10)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;s19s24s26s27;;s30;s16s21s28;s17s22;s23s30;d21;d22;d23;s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s31;s31;s33;s34;s38;/rC:;8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;0,2.0104,0;4.3936,8.7417,0;4.2623,9.7331,0;5.8676,5.3682,0;1.735,2.0001,0;3.3831,10.2095,0;6.377,8.5573,0;5.1645,10.1643,0;5.8535,9.4395,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;2.4769,11.6856,0;1.5977,12.1621,0;5.8705,6.3682,0;1.7379,3.0001,0;3.3561,11.2092,0;6.7321,4.8656,0;2.5995,1.4976,0;2.5309,9.6864,0;.7185,12.6386,0;0,3.0104,0;0,-.5,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;4.0312,8.3973,0;6.8281,8.7729,0;6.2672,9.0451,0;5.561,10.469,0;4.9029,10.5904,0;6.2657,9.1566,0;6.1779,9.8199,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;2.2387,11.246,0;2.7152,12.1252,0;1.836,12.6017,0;1.3595,11.7225,0;1.3057,3.2514,0;3.7822,11.4708,0;.7051,13.1384,0;
Duplicates	CHEMBL109166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109166.sdf