CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106938_p7 (7366)

Formula C₃₆H₄₀FN₄O₃

MW 595.74

InChIKey MVPFSLAMRFZZRY-VQJPBFNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 6.579

PSA 82.95

MR 178.787

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.51556

PM7_Total_Energy_ev -7052.07069

PM7_Electronic_Energy_ev -70295.13505

PM7_Dipole_Debye 45.6744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.239

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 599.72

PM7_COSMO_Volue_cubic_ang 721.97

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 10.239

PM7_Energy_Gap_ev 6.606

PM7_Global_Hardness_ev 3.303

PM7_Global_Softness_ev 0.3027550711474417

PM7_Chemical_Potential_ev -6.936

PM7_Electronigativity_ev 6.936

PM7_Back_Donation_Energy_ev -0.82575

PM7_Electrophilicity_ev 7.282485013623978

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

SMILES c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCC[NH+]4CCCC4)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)NCC[NH+]1CCCC1)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)/p+1/fC36H40FN4O3/h38-40H/q+1

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)/p+1/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:6.7452,9.7234,0;6.2061,10.5656,0;1.3569,11.9297,0;1.0487,10.2223,0;6.2854,8.8354,0;-3.9152,13.7638,0;5.2072,10.5199,0;.3677,12.1083,0;.0595,10.4009,0;-4.5656,12.9974,0;-3.2428,11.8748,0;1.6924,10.9876,0;-2.5924,12.6412,0;5.2864,8.7897,0;-2.9319,13.5819,0;4.7473,9.6319,0;-.286,11.3448,0;-4.2327,12.049,0;3.1574,7.0041,0;3.3662,6.0261,0;3.4145,10.6766,0;-1.6083,12.4636,0;2.6977,5.2824,0;4.9641,7.843,0;4.3608,5.9225,0;4.7667,6.8364,0;;1.0015,0,0;3.1718,8.0298,0;-.3065,.9518,0;1.3133,.9518,0;3.0515,9.0225,0;4.023,7.5049,0;-2.2849,14.3443,0;1.6706,2.8441,0;2.3391,3.5879,0;3.7527,9.7355,0;.5008,1.5426,0;-1.2701,11.5225,0;3.0076,4.3316,0;4.0605,11.44,0;-.9624,13.227,0;1.7194,5.4894,0;-4.8797,11.2865,0;7.2447,9.7463,0;6.4361,11.0096,0;1.6805,12.3109,0;1.2184,9.752,0;6.5549,8.4143,0;-4.083,14.2349,0;4.9376,10.941,0;.2,12.5793,0;-.2624,10.0182,0;-5.0573,13.0884,0;-3.073,11.4045,0;2.7004,7.2071,0;5.4614,7.7912,0;5.0242,7.3467,0;4.8364,5.7684,0;4.2573,5.4333,0;5.0602,7.2412,0;5.1999,6.5868,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.0106,7.5565,0;2.6745,8.0816,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.581,8.8535,0;2.782,9.4437,0;-1.9036,14.0208,0;-2.6661,14.6678,0;-1.9614,14.7256,0;2.0425,2.5099,0;1.2988,3.1784,0;1.9672,3.9221,0;2.711,3.2536,0;-1.5931,11.1408,0;3.4967,4.2281,0;.1654,1.9134,0;

Duplicates CHEMBL106938_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p7.sdf

Formula	C₃₆H₄₀FN₄O₃
MW	595.74
InChIKey	MVPFSLAMRFZZRY-VQJPBFNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	6.579
PSA	82.95
MR	178.787
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.51556
PM7_Total_Energy_ev	-7052.07069
PM7_Electronic_Energy_ev	-70295.13505
PM7_Dipole_Debye	45.6744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.239
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	599.72
PM7_COSMO_Volue_cubic_ang	721.97
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	10.239
PM7_Energy_Gap_ev	6.606
PM7_Global_Hardness_ev	3.303
PM7_Global_Softness_ev	0.3027550711474417
PM7_Chemical_Potential_ev	-6.936
PM7_Electronigativity_ev	6.936
PM7_Back_Donation_Energy_ev	-0.82575
PM7_Electrophilicity_ev	7.282485013623978
OPENEYE_Name	(4~{R})-1-[4-[(5-fluoro-2-methyl-benzoyl)amino]benzoyl]-~{N}-(2-pyrrolidin-1-ium-1-ylethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILES	c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCC[NH+]4CCCC4)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)NCC[NH+]1CCCC1)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)/p+1/fC36H40FN4O3/h38-40H/q+1
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)/p+1/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:6.7452,9.7234,0;6.2061,10.5656,0;1.3569,11.9297,0;1.0487,10.2223,0;6.2854,8.8354,0;-3.9152,13.7638,0;5.2072,10.5199,0;.3677,12.1083,0;.0595,10.4009,0;-4.5656,12.9974,0;-3.2428,11.8748,0;1.6924,10.9876,0;-2.5924,12.6412,0;5.2864,8.7897,0;-2.9319,13.5819,0;4.7473,9.6319,0;-.286,11.3448,0;-4.2327,12.049,0;3.1574,7.0041,0;3.3662,6.0261,0;3.4145,10.6766,0;-1.6083,12.4636,0;2.6977,5.2824,0;4.9641,7.843,0;4.3608,5.9225,0;4.7667,6.8364,0;;1.0015,0,0;3.1718,8.0298,0;-.3065,.9518,0;1.3133,.9518,0;3.0515,9.0225,0;4.023,7.5049,0;-2.2849,14.3443,0;1.6706,2.8441,0;2.3391,3.5879,0;3.7527,9.7355,0;.5008,1.5426,0;-1.2701,11.5225,0;3.0076,4.3316,0;4.0605,11.44,0;-.9624,13.227,0;1.7194,5.4894,0;-4.8797,11.2865,0;7.2447,9.7463,0;6.4361,11.0096,0;1.6805,12.3109,0;1.2184,9.752,0;6.5549,8.4143,0;-4.083,14.2349,0;4.9376,10.941,0;.2,12.5793,0;-.2624,10.0182,0;-5.0573,13.0884,0;-3.073,11.4045,0;2.7004,7.2071,0;5.4614,7.7912,0;5.0242,7.3467,0;4.8364,5.7684,0;4.2573,5.4333,0;5.0602,7.2412,0;5.1999,6.5868,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.0106,7.5565,0;2.6745,8.0816,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.581,8.8535,0;2.782,9.4437,0;-1.9036,14.0208,0;-2.6661,14.6678,0;-1.9614,14.7256,0;2.0425,2.5099,0;1.2988,3.1784,0;1.9672,3.9221,0;2.711,3.2536,0;-1.5931,11.1408,0;3.4967,4.2281,0;.1654,1.9134,0;
Duplicates	CHEMBL106938_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106938_p7.sdf