CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107058_p0 (7498)

Formula C₃₅H₃₇FN₄O₃

MW 580.7

InChIKey UCNDRGGJCFHDEO-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

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 5.1

logP 6.0564

PSA 81.75

MR 172.858

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.50205

PM7_Total_Energy_ev -6894.11018

PM7_Electronic_Energy_ev -67227.41983

PM7_Dipole_Debye 7.19562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 580.91

PM7_COSMO_Volue_cubic_ang 699.97

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.144149701376266

OPENEYE_Name (4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]-~{N}-(2-pyrrolidin-1-ylethyl)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)NCCN6CCCC6)CC3)F

Canonical_SMILES O=C(C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)NCCN1CCCC1

InChI 1/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/f/h37-38H

InChI_3D 1S/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/t35-/m0/s1

AuxInfo 1/1/N:2,1,4,3,27,28,8,5,12,9,6,7,10,11,25,26,29,35,30,31,32,34,24,19,13,15,20,17,14,18,16,23,22,21,33,43,39,38,37,36,42,41,40/E:(5,6)(11,12)(13,14)(19,20)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;;s27;s28;s29;s19s24s26s29;;s34;s16s21s32;s30s31s34;s17s22;s23s35;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;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s35;s35;s38;s39;/rC:-10.9615,6.9152,0;-.3381,11.0499,0;-1.3025,11.3145,0;-10.9359,5.9155,0;-10.1116,7.4421,0;-5.8174,9.0805,0;-4.9031,7.606,0;-.0851,10.0825,0;-2.0138,10.6116,0;-6.6717,8.5508,0;-5.7574,7.0763,0;-10.0514,5.4379,0;-4.9375,8.6054,0;-9.2271,6.9645,0;-.7964,9.3796,0;-1.7607,9.6442,0;-6.646,7.546,0;-9.1925,5.96,0;-1.182,6.6278,0;-.3721,6.0413,0;-3.4502,9.5277,0;-8.3772,7.4915,0;-.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;.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;-8.4087,8.491,0;-1.2358,4.5399,0;-8.3126,5.4849,0;-11.4015,7.1527,0;.0175,11.4014,0;-1.429,11.7982,0;-11.362,5.6539,0;-10.1266,7.9419,0;-5.8324,9.5803,0;-4.4621,7.3704,0;.3971,9.9502,0;-2.496,10.7439,0;-7.1117,8.7884,0;-5.7402,6.5766,0;-10.0387,4.938,0;-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;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-7.4802,6.5192,0;.9288,4.7933,0;

Duplicates CHEMBL107058_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p0.sdf

Formula	C₃₅H₃₇FN₄O₃
MW	580.7
InChIKey	UCNDRGGJCFHDEO-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
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	5.1
logP	6.0564
PSA	81.75
MR	172.858
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.50205
PM7_Total_Energy_ev	-6894.11018
PM7_Electronic_Energy_ev	-67227.41983
PM7_Dipole_Debye	7.19562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	580.91
PM7_COSMO_Volue_cubic_ang	699.97
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.144149701376266
OPENEYE_Name	(4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]-~{N}-(2-pyrrolidin-1-ylethyl)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)NCCN6CCCC6)CC3)F
Canonical_SMILES	O=C(C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)NCCN1CCCC1
InChI	1/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/f/h37-38H
InChI_3D	1S/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/t35-/m0/s1
AuxInfo	1/1/N:2,1,4,3,27,28,8,5,12,9,6,7,10,11,25,26,29,35,30,31,32,34,24,19,13,15,20,17,14,18,16,23,22,21,33,43,39,38,37,36,42,41,40/E:(5,6)(11,12)(13,14)(19,20)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;;s27;s28;s29;s19s24s26s29;;s34;s16s21s32;s30s31s34;s17s22;s23s35;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;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s35;s35;s38;s39;/rC:-10.9615,6.9152,0;-.3381,11.0499,0;-1.3025,11.3145,0;-10.9359,5.9155,0;-10.1116,7.4421,0;-5.8174,9.0805,0;-4.9031,7.606,0;-.0851,10.0825,0;-2.0138,10.6116,0;-6.6717,8.5508,0;-5.7574,7.0763,0;-10.0514,5.4379,0;-4.9375,8.6054,0;-9.2271,6.9645,0;-.7964,9.3796,0;-1.7607,9.6442,0;-6.646,7.546,0;-9.1925,5.96,0;-1.182,6.6278,0;-.3721,6.0413,0;-3.4502,9.5277,0;-8.3772,7.4915,0;-.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;.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;-8.4087,8.491,0;-1.2358,4.5399,0;-8.3126,5.4849,0;-11.4015,7.1527,0;.0175,11.4014,0;-1.429,11.7982,0;-11.362,5.6539,0;-10.1266,7.9419,0;-5.8324,9.5803,0;-4.4621,7.3704,0;.3971,9.9502,0;-2.496,10.7439,0;-7.1117,8.7884,0;-5.7402,6.5766,0;-10.0387,4.938,0;-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;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-7.4802,6.5192,0;.9288,4.7933,0;
Duplicates	CHEMBL107058_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p0.sdf