CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104839_p0 (5037)

Formula C₃₇H₄₁FN₄O₃

MW 608.76

InChIKey VSJPOGSOFYKAOZ-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 91

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 5.55

logP 6.7549

PSA 81.75

MR 182.631

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.60866

PM7_Total_Energy_ev -7194.73877

PM7_Electronic_Energy_ev -71956.24534

PM7_Dipole_Debye 4.89665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 616.22

PM7_COSMO_Volue_cubic_ang 735.04

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.922846235113331

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

SMILES c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCCN4CCCCC4)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)NCCN1CCCCC1)C

InChI 1/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/f/h39-40H

InChI_3D 1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/t37-/m0/s1

AuxInfo 1/1/N:35,27,1,2,28,29,5,7,6,3,4,10,8,9,25,26,30,37,31,32,33,36,11,24,19,15,12,14,20,18,17,13,16,23,22,21,34,45,41,40,39,38,44,43,42/E:(5,6)(10,11)(13,14)(19,20)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s19s24s26s30;s15;;s36;s16s21s33;s31s32s36;s17s22;s23s37;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;s33;s33;s35;s35;s35;s36;s36;s37;s37;s40;s41;/rC:.8244,11.519,0;1.7884,11.785,0;6.3067,9.558,0;5.3946,8.082,0;.5728,10.5512,0;11.4539,7.3978,0;2.5007,11.0832,0;7.1618,9.0296,0;6.2497,7.5536,0;11.4253,6.393,0;9.691,6.4424,0;5.4274,9.0815,0;9.7196,7.4472,0;1.2852,9.8494,0;10.6009,7.9198,0;2.2491,10.1154,0;7.1377,8.0247,0;10.5437,5.9102,0;1.675,7.0982,0;.866,6.5104,0;3.9388,10.0015,0;8.8689,7.9729,0;.866,5.5104,0;.8922,8.9298,0;.057,7.0982,0;.366,8.0492,0;;-.8675,.4975,0;.8675,.4975,0;2.35,7.8707,0;-.8675,1.5027,0;.8675,1.5027,0;3.103,8.5286,0;1.366,8.0492,0;10.6294,8.9194,0;0,3.0104,0;0,4.0104,0;3.0582,9.5276,0;0,2.0104,0;7.9883,7.499,0;0,5.0104,0;3.9687,11.001,0;8.8988,8.9724,0;1.732,5.0104,0;10.5152,4.9106,0;.4682,11.8699,0;1.9141,12.269,0;6.3209,10.0578,0;4.954,7.8458,0;.0908,10.4181,0;11.8935,7.636,0;2.9827,11.2163,0;7.6014,9.2678,0;6.2333,7.0539,0;11.8518,6.1321,0;9.2503,6.2061,0;2.1506,6.9437,0;.4876,9.2237,0;.5156,8.6009,0;-.3998,7.3016,0;-.193,6.6652,0;.4183,8.5465,0;-.123,8.1532,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.1534,7.4109,0;2.7545,7.5768,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.34,8.0883,0;3.585,8.6616,0;10.1296,8.9336,0;11.1292,8.9052,0;10.6436,9.4192,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;7.9734,6.9992,0;-.433,5.2604,0;

Duplicates CHEMBL104839_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p0.sdf

Formula	C₃₇H₄₁FN₄O₃
MW	608.76
InChIKey	VSJPOGSOFYKAOZ-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	91
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	5.55
logP	6.7549
PSA	81.75
MR	182.631
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.60866
PM7_Total_Energy_ev	-7194.73877
PM7_Electronic_Energy_ev	-71956.24534
PM7_Dipole_Debye	4.89665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	616.22
PM7_COSMO_Volue_cubic_ang	735.04
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.922846235113331
OPENEYE_Name	(4~{R})-1-[4-[(5-fluoro-2-methyl-benzoyl)amino]benzoyl]-~{N}-[2-(1-piperidyl)ethyl]spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILES	c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCCN4CCCCC4)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)NCCN1CCCCC1)C
InChI	1/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/f/h39-40H
InChI_3D	1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/t37-/m0/s1
AuxInfo	1/1/N:35,27,1,2,28,29,5,7,6,3,4,10,8,9,25,26,30,37,31,32,33,36,11,24,19,15,12,14,20,18,17,13,16,23,22,21,34,45,41,40,39,38,44,43,42/E:(5,6)(10,11)(13,14)(19,20)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s19s24s26s30;s15;;s36;s16s21s33;s31s32s36;s17s22;s23s37;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;s33;s33;s35;s35;s35;s36;s36;s37;s37;s40;s41;/rC:.8244,11.519,0;1.7884,11.785,0;6.3067,9.558,0;5.3946,8.082,0;.5728,10.5512,0;11.4539,7.3978,0;2.5007,11.0832,0;7.1618,9.0296,0;6.2497,7.5536,0;11.4253,6.393,0;9.691,6.4424,0;5.4274,9.0815,0;9.7196,7.4472,0;1.2852,9.8494,0;10.6009,7.9198,0;2.2491,10.1154,0;7.1377,8.0247,0;10.5437,5.9102,0;1.675,7.0982,0;.866,6.5104,0;3.9388,10.0015,0;8.8689,7.9729,0;.866,5.5104,0;.8922,8.9298,0;.057,7.0982,0;.366,8.0492,0;;-.8675,.4975,0;.8675,.4975,0;2.35,7.8707,0;-.8675,1.5027,0;.8675,1.5027,0;3.103,8.5286,0;1.366,8.0492,0;10.6294,8.9194,0;0,3.0104,0;0,4.0104,0;3.0582,9.5276,0;0,2.0104,0;7.9883,7.499,0;0,5.0104,0;3.9687,11.001,0;8.8988,8.9724,0;1.732,5.0104,0;10.5152,4.9106,0;.4682,11.8699,0;1.9141,12.269,0;6.3209,10.0578,0;4.954,7.8458,0;.0908,10.4181,0;11.8935,7.636,0;2.9827,11.2163,0;7.6014,9.2678,0;6.2333,7.0539,0;11.8518,6.1321,0;9.2503,6.2061,0;2.1506,6.9437,0;.4876,9.2237,0;.5156,8.6009,0;-.3998,7.3016,0;-.193,6.6652,0;.4183,8.5465,0;-.123,8.1532,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.1534,7.4109,0;2.7545,7.5768,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.34,8.0883,0;3.585,8.6616,0;10.1296,8.9336,0;11.1292,8.9052,0;10.6436,9.4192,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;7.9734,6.9992,0;-.433,5.2604,0;
Duplicates	CHEMBL104839_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p0.sdf