CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106293_p0 (6613)

Formula C₃₃H₃₅FN₄O₃

MW 554.66

InChIKey OFQCVYOFPPDYDD-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

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 1

XLogP3 0

XLogP 4.68

logP 5.5843

PSA 81.75

MR 161.443

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.70627

PM7_Total_Energy_ev -6621.41914

PM7_Electronic_Energy_ev -63247.58165

PM7_Dipole_Debye 7.23893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 557.51

PM7_COSMO_Volue_cubic_ang 669.09

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.1523498448008276

OPENEYE_Name (4~{R})-~{N}-[2-(dimethylamino)ethyl]-1-[4-[(2-fluorobenzoyl)amino]benzoyl]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)NCCN(C)C)CC3)F

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

InChI 1/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/t33-/m0/s1

AuxInfo 1/1/N:30,31,2,1,4,3,8,5,12,9,6,7,10,11,25,26,27,32,28,33,24,19,13,15,20,17,14,18,16,23,22,21,29,41,36,35,37,34,40,39,38/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;s19s24s26s27;;;;s32;s16s21s28;s17s22;s23s32;s30s31s33;d21;d22;d23;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;s30;s31;s31;s31;s32;s32;s33;s33;s35;s36;/rC:;9.8917,5.28,0;8.937,5.5775,0;-.8675,.4975,0;.8675,.4975,0;4.3479,3.5002,0;5.211,1.9951,0;10.1114,4.3044,0;8.202,4.8995,0;3.4759,3.0001,0;4.339,1.495,0;-.8675,1.5027,0;5.2111,2.9951,0;.8675,1.5027,0;9.3763,3.6264,0;8.4216,3.9239,0;3.467,1.995,0;0,2.0104,0;8.8963,.8895,0;9.6855,.2754,0;6.7292,3.8656,0;1.735,2.0001,0;9.6526,-.724,0;9.7389,2.6944,0;10.5134,.8363,0;10.2358,1.797,0;8.2471,1.6838,0;7.516,2.3661,0;9.2364,1.8299,0;11.2523,-4.7788,0;9.5212,-4.7219,0;10.4689,-2.2517,0;10.436,-3.2511,0;7.5937,3.3631,0;2.5995,1.4976,0;10.5018,-1.2522,0;10.4032,-4.2506,0;6.7321,4.8656,0;1.7379,3.0001,0;8.7707,-1.1953,0;0,3.0104,0;0,-.5,0;10.2593,5.619,0;8.8272,6.0653,0;-1.3001,.2469,0;1.3001,.2469,0;4.3501,4.0002,0;5.6436,1.7444,0;10.5887,4.1556,0;7.7246,5.0483,0;3.0444,3.2527,0;4.339,.995,0;-1.3012,1.7514,0;8.4159,.7507,0;10.1529,2.9749,0;10.1044,2.3533,0;10.9766,1.0246,0;10.749,.3953,0;10.1999,2.2957,0;10.728,1.8848,0;8.4284,1.2178,0;7.8331,1.4033,0;7.2648,1.9338,0;7.0387,2.5149,0;11.5164,-4.3542,0;10.9882,-5.2033,0;11.6769,-5.0429,0;9.7568,-5.1629,0;9.2856,-4.2809,0;9.0802,-4.9575,0;9.9692,-2.2352,0;10.9686,-2.2681,0;10.9358,-3.2676,0;9.9363,-3.2347,0;2.5981,.9976,0;10.9428,-1.0166,0;

Duplicates CHEMBL106293_p0;CHEMBL1788221_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p0.sdf

Formula	C₃₃H₃₅FN₄O₃
MW	554.66
InChIKey	OFQCVYOFPPDYDD-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
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	1
XLogP3	0
XLogP	4.68
logP	5.5843
PSA	81.75
MR	161.443
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.70627
PM7_Total_Energy_ev	-6621.41914
PM7_Electronic_Energy_ev	-63247.58165
PM7_Dipole_Debye	7.23893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	557.51
PM7_COSMO_Volue_cubic_ang	669.09
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.1523498448008276
OPENEYE_Name	(4~{R})-~{N}-[2-(dimethylamino)ethyl]-1-[4-[(2-fluorobenzoyl)amino]benzoyl]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)NCCN(C)C)CC3)F
Canonical_SMILES	CN(CCNC(=O)C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)C
InChI	1/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/t33-/m0/s1
AuxInfo	1/1/N:30,31,2,1,4,3,8,5,12,9,6,7,10,11,25,26,27,32,28,33,24,19,13,15,20,17,14,18,16,23,22,21,29,41,36,35,37,34,40,39,38/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;s19s24s26s27;;;;s32;s16s21s28;s17s22;s23s32;s30s31s33;d21;d22;d23;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;s30;s31;s31;s31;s32;s32;s33;s33;s35;s36;/rC:;9.8917,5.28,0;8.937,5.5775,0;-.8675,.4975,0;.8675,.4975,0;4.3479,3.5002,0;5.211,1.9951,0;10.1114,4.3044,0;8.202,4.8995,0;3.4759,3.0001,0;4.339,1.495,0;-.8675,1.5027,0;5.2111,2.9951,0;.8675,1.5027,0;9.3763,3.6264,0;8.4216,3.9239,0;3.467,1.995,0;0,2.0104,0;8.8963,.8895,0;9.6855,.2754,0;6.7292,3.8656,0;1.735,2.0001,0;9.6526,-.724,0;9.7389,2.6944,0;10.5134,.8363,0;10.2358,1.797,0;8.2471,1.6838,0;7.516,2.3661,0;9.2364,1.8299,0;11.2523,-4.7788,0;9.5212,-4.7219,0;10.4689,-2.2517,0;10.436,-3.2511,0;7.5937,3.3631,0;2.5995,1.4976,0;10.5018,-1.2522,0;10.4032,-4.2506,0;6.7321,4.8656,0;1.7379,3.0001,0;8.7707,-1.1953,0;0,3.0104,0;0,-.5,0;10.2593,5.619,0;8.8272,6.0653,0;-1.3001,.2469,0;1.3001,.2469,0;4.3501,4.0002,0;5.6436,1.7444,0;10.5887,4.1556,0;7.7246,5.0483,0;3.0444,3.2527,0;4.339,.995,0;-1.3012,1.7514,0;8.4159,.7507,0;10.1529,2.9749,0;10.1044,2.3533,0;10.9766,1.0246,0;10.749,.3953,0;10.1999,2.2957,0;10.728,1.8848,0;8.4284,1.2178,0;7.8331,1.4033,0;7.2648,1.9338,0;7.0387,2.5149,0;11.5164,-4.3542,0;10.9882,-5.2033,0;11.6769,-5.0429,0;9.7568,-5.1629,0;9.2856,-4.2809,0;9.0802,-4.9575,0;9.9692,-2.2352,0;10.9686,-2.2681,0;10.9358,-3.2676,0;9.9363,-3.2347,0;2.5981,.9976,0;10.9428,-1.0166,0;
Duplicates	CHEMBL106293_p0;CHEMBL1788221_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p0.sdf