CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106938_p0 (7365)

Formula C₃₆H₃₉FN₄O₃

MW 594.73

InChIKey MVPFSLAMRFZZRY-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 6.3648

PSA 81.75

MR 177.824

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.96489

PM7_Total_Energy_ev -7044.67632

PM7_Electronic_Energy_ev -69521.64468

PM7_Dipole_Debye 4.84131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 601.28

PM7_COSMO_Volue_cubic_ang 717.44

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.9497041151224437

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

SMILES c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCCN4CCCC4)CCN2C(=O)c5ccc(cc5)NC(=O)c6cc(ccc6C)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCC(=C2)C(=O)NCCN1CCCC1)C

InChI 1/C36H39FN4O3/c1-25-8-11-29(37)22-31(25)34(43)39-30-12-9-26(10-13-30)35(44)41-20-16-36(23-27-6-2-3-7-32(27)41)15-14-28(24-36)33(42)38-17-21-40-18-4-5-19-40/h2-3,6-13,22,24H,4-5,14-21,23H2,1H3,(H,38,42)(H,39,43)/f/h38-39H

InChI_3D 1S/C36H39FN4O3/c1-25-8-11-29(37)22-31(25)34(43)39-30-12-9-26(10-13-30)35(44)41-20-16-36(23-27-6-2-3-7-32(27)41)15-14-28(24-36)33(42)38-17-21-40-18-4-5-19-40/h2-3,6-13,22,24H,4-5,14-21,23H2,1H3,(H,38,42)(H,39,43)/t36-/m0/s1

AuxInfo 1/1/N:34,1,2,27,28,5,7,6,3,4,10,8,9,25,26,29,36,30,31,32,35,11,24,19,15,12,14,20,18,17,13,16,23,22,21,33,44,40,39,38,37,43,42,41/E:(4,5)(9,10)(12,13)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;s11;d5;s6d13;d7s14;s8d9;s10d11;;d19;s12;s13;s20;s14;s20;s25;;s27;;s27;s28;s29;s19s24s26s29;s15;;s35;s16s21s32;s30s31s35;s17s22;s23s36;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s34;s35;s35;s36;s36;s39;s40;/rC:-.3381,11.0499,0;-1.3025,11.3145,0;-5.8174,9.0805,0;-4.9031,7.606,0;-.0851,10.0825,0;-9.132,3.9622,0;-2.0138,10.6116,0;-6.6717,8.5508,0;-5.7574,7.0763,0;-10.0185,4.4359,0;-9.2009,5.9662,0;-4.9375,8.6054,0;-8.3143,5.4925,0;-.7964,9.3796,0;-8.2844,4.4929,0;-1.7607,9.6442,0;-6.646,7.546,0;-10.0575,5.4403,0;-1.182,6.6278,0;-.3721,6.0413,0;-3.4502,9.5277,0;-7.4645,6.0195,0;-.3706,5.0413,0;-.4019,8.4607,0;.436,6.6303,0;.1255,7.5809,0;;1.0015,0,0;-1.8581,7.3993,0;-.3065,.9518,0;1.3133,.9518,0;-2.6122,8.0561,0;-.8745,7.5793,0;-7.4024,4.0217,0;.4993,2.5426,0;.4977,3.5426,0;-2.5689,9.0551,0;.5008,1.5426,0;-7.4959,7.019,0;.4962,4.5426,0;-3.4816,10.5272,0;-6.5832,5.547,0;-1.2358,4.5399,0;-10.9395,5.9116,0;.0175,11.4014,0;-1.429,11.7982,0;-5.8324,9.5803,0;-4.4621,7.3704,0;.3971,9.9502,0;-9.1148,3.4625,0;-2.496,10.7439,0;-7.1117,8.7884,0;-5.7402,6.5766,0;-10.4423,4.1706,0;-9.2159,6.466,0;-1.6573,6.4726,0;.0021,8.7552,0;-.0249,8.1323,0;.8925,6.8344,0;.6867,6.1977,0;.0725,8.0781,0;.6145,7.6856,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.6609,6.9398,0;-2.2622,7.1048,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.8484,7.6154,0;-3.0944,8.1884,0;-7.1667,4.4627,0;-7.638,3.5807,0;-6.9613,3.7861,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-7.9366,7.2553,0;.9288,4.7933,0;

Duplicates CHEMBL106938_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p0.sdf

Formula	C₃₆H₃₉FN₄O₃
MW	594.73
InChIKey	MVPFSLAMRFZZRY-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	6.3648
PSA	81.75
MR	177.824
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.96489
PM7_Total_Energy_ev	-7044.67632
PM7_Electronic_Energy_ev	-69521.64468
PM7_Dipole_Debye	4.84131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	601.28
PM7_COSMO_Volue_cubic_ang	717.44
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.9497041151224437
OPENEYE_Name	(4~{R})-1-[4-[(5-fluoro-2-methyl-benzoyl)amino]benzoyl]-~{N}-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILES	c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCCN4CCCC4)CCN2C(=O)c5ccc(cc5)NC(=O)c6cc(ccc6C)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCC(=C2)C(=O)NCCN1CCCC1)C
InChI	1/C36H39FN4O3/c1-25-8-11-29(37)22-31(25)34(43)39-30-12-9-26(10-13-30)35(44)41-20-16-36(23-27-6-2-3-7-32(27)41)15-14-28(24-36)33(42)38-17-21-40-18-4-5-19-40/h2-3,6-13,22,24H,4-5,14-21,23H2,1H3,(H,38,42)(H,39,43)/f/h38-39H
InChI_3D	1S/C36H39FN4O3/c1-25-8-11-29(37)22-31(25)34(43)39-30-12-9-26(10-13-30)35(44)41-20-16-36(23-27-6-2-3-7-32(27)41)15-14-28(24-36)33(42)38-17-21-40-18-4-5-19-40/h2-3,6-13,22,24H,4-5,14-21,23H2,1H3,(H,38,42)(H,39,43)/t36-/m0/s1
AuxInfo	1/1/N:34,1,2,27,28,5,7,6,3,4,10,8,9,25,26,29,36,30,31,32,35,11,24,19,15,12,14,20,18,17,13,16,23,22,21,33,44,40,39,38,37,43,42,41/E:(4,5)(9,10)(12,13)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;s11;d5;s6d13;d7s14;s8d9;s10d11;;d19;s12;s13;s20;s14;s20;s25;;s27;;s27;s28;s29;s19s24s26s29;s15;;s35;s16s21s32;s30s31s35;s17s22;s23s36;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s34;s35;s35;s36;s36;s39;s40;/rC:-.3381,11.0499,0;-1.3025,11.3145,0;-5.8174,9.0805,0;-4.9031,7.606,0;-.0851,10.0825,0;-9.132,3.9622,0;-2.0138,10.6116,0;-6.6717,8.5508,0;-5.7574,7.0763,0;-10.0185,4.4359,0;-9.2009,5.9662,0;-4.9375,8.6054,0;-8.3143,5.4925,0;-.7964,9.3796,0;-8.2844,4.4929,0;-1.7607,9.6442,0;-6.646,7.546,0;-10.0575,5.4403,0;-1.182,6.6278,0;-.3721,6.0413,0;-3.4502,9.5277,0;-7.4645,6.0195,0;-.3706,5.0413,0;-.4019,8.4607,0;.436,6.6303,0;.1255,7.5809,0;;1.0015,0,0;-1.8581,7.3993,0;-.3065,.9518,0;1.3133,.9518,0;-2.6122,8.0561,0;-.8745,7.5793,0;-7.4024,4.0217,0;.4993,2.5426,0;.4977,3.5426,0;-2.5689,9.0551,0;.5008,1.5426,0;-7.4959,7.019,0;.4962,4.5426,0;-3.4816,10.5272,0;-6.5832,5.547,0;-1.2358,4.5399,0;-10.9395,5.9116,0;.0175,11.4014,0;-1.429,11.7982,0;-5.8324,9.5803,0;-4.4621,7.3704,0;.3971,9.9502,0;-9.1148,3.4625,0;-2.496,10.7439,0;-7.1117,8.7884,0;-5.7402,6.5766,0;-10.4423,4.1706,0;-9.2159,6.466,0;-1.6573,6.4726,0;.0021,8.7552,0;-.0249,8.1323,0;.8925,6.8344,0;.6867,6.1977,0;.0725,8.0781,0;.6145,7.6856,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.6609,6.9398,0;-2.2622,7.1048,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.8484,7.6154,0;-3.0944,8.1884,0;-7.1667,4.4627,0;-7.638,3.5807,0;-6.9613,3.7861,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-7.9366,7.2553,0;.9288,4.7933,0;
Duplicates	CHEMBL106938_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p0.sdf