CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107648 (8171)

Formula C₄₁H₃₈F₃N₅O₃

MW 705.78

InChIKey ZCVHKZFFSQOZHU-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 7.6701

PSA 118.71

MR 202.24

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.69488

PM7_Total_Energy_ev -8761.79962

PM7_Electronic_Energy_ev -101127.86083

PM7_Dipole_Debye 8.00865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 602.88

PM7_COSMO_Volue_cubic_ang 843.31

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.91874719394414

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[3-(trifluoromethyl)phenyl]-1~{H}-indazol-5-yl]methyl]-1,3-diazepan-2-one

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4c(c3)c(n[nH]4)c5cccc(c5)C(F)(F)F)Cc6cccc(c6)N)Cc7ccccc7)O)O

Canonical_SMILES Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc2c(c1)c(n[nH]2)c1cccc(c1)C(F)(F)F)Cc1ccccc1)O

InChI 1/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/f/h46H

InChI_3D 1S/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,8,7,12,13,10,11,15,9,14,18,16,17,21,19,38,37,20,40,39,25,24,28,26,23,27,30,22,29,36,35,31,34,33,32,41,50,51,52,46,43,42,45,44,49,48,47/E:(3,4)(5,6)(9,10)(11,12)(42,43,44)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s3;d4;s5;d6;s7;d8;;d16;s8;;;;s19;s9d20;d10s11;d12s13;s16d19;d14s20;s15d21;s17d22;d18s21;s22s23;;;s33;s33;s34;s24s35;s25s36;s26;s28;s27;d31;s29s42;s32s35s39;s32s36s40;s30;d32;s33;s34;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s43;s46;s46;s48;s49;/rC:-5.0467,2.6192,0;-8.5845,-4.3209,0;-5.3417,1.6637,0;-4.0731,2.8472,0;-7.8536,-5.0035,0;-8.3644,-3.3454,0;2.6395,-2.9602,0;-2.8368,-6.6665,0;2.3347,-2.0078,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;3.6224,-3.1707,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;.868,-.4979,0;3.9857,-1.4741,0;-1.4705,-5.199,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;4.3005,-2.4287,0;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;2.6938,-.3126,0;-2.3035,-2.3819,0;-4.1672,-1.1114,0;-4.5342,-2.0493,0;-3.2128,-.8126,0;-4.035,-2.9195,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;5.2783,-2.6381,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-3.0423,-3.0647,0;-.1938,-6.3805,0;-1.3729,-2.7477,0;-5.8981,-.8542,0;-5.3603,-1.4858,0;5.069,-3.6159,0;5.4877,-1.6603,0;6.2562,-2.8475,0;-5.3878,2.9848,0;-9.0623,-4.4681,0;-5.829,1.5518,0;-3.9277,3.3256,0;-7.9658,-5.4908,0;-8.7313,-3.0057,0;2.3038,-3.3308,0;-3.1775,-7.0324,0;1.8457,-1.9031,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;3.7748,-3.6469,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;.8677,-.9979,0;4.3197,-1.1021,0;-1.1314,-4.8315,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;-2.1405,-.4961,0;-2.116,.2106,0;-5.5603,-3.9125,0;-5.8547,-2.9568,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2687,-3.8719,0;-3.2239,-4.1678,0;2.8483,1.7923,0;.1463,-6.014,0;-.0466,-6.8583,0;-6.0818,-.3891,0;-5.8108,-1.7026,0;

Duplicates CHEMBL107648

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107648.sdf

Formula	C₄₁H₃₈F₃N₅O₃
MW	705.78
InChIKey	ZCVHKZFFSQOZHU-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	7.6701
PSA	118.71
MR	202.24
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.69488
PM7_Total_Energy_ev	-8761.79962
PM7_Electronic_Energy_ev	-101127.86083
PM7_Dipole_Debye	8.00865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	602.88
PM7_COSMO_Volue_cubic_ang	843.31
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.91874719394414
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[3-(trifluoromethyl)phenyl]-1~{H}-indazol-5-yl]methyl]-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4c(c3)c(n[nH]4)c5cccc(c5)C(F)(F)F)Cc6cccc(c6)N)Cc7ccccc7)O)O
Canonical_SMILES	Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc2c(c1)c(n[nH]2)c1cccc(c1)C(F)(F)F)Cc1ccccc1)O
InChI	1/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/f/h46H
InChI_3D	1S/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,8,7,12,13,10,11,15,9,14,18,16,17,21,19,38,37,20,40,39,25,24,28,26,23,27,30,22,29,36,35,31,34,33,32,41,50,51,52,46,43,42,45,44,49,48,47/E:(3,4)(5,6)(9,10)(11,12)(42,43,44)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s3;d4;s5;d6;s7;d8;;d16;s8;;;;s19;s9d20;d10s11;d12s13;s16d19;d14s20;s15d21;s17d22;d18s21;s22s23;;;s33;s33;s34;s24s35;s25s36;s26;s28;s27;d31;s29s42;s32s35s39;s32s36s40;s30;d32;s33;s34;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s43;s46;s46;s48;s49;/rC:-5.0467,2.6192,0;-8.5845,-4.3209,0;-5.3417,1.6637,0;-4.0731,2.8472,0;-7.8536,-5.0035,0;-8.3644,-3.3454,0;2.6395,-2.9602,0;-2.8368,-6.6665,0;2.3347,-2.0078,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;3.6224,-3.1707,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;.868,-.4979,0;3.9857,-1.4741,0;-1.4705,-5.199,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;4.3005,-2.4287,0;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;2.6938,-.3126,0;-2.3035,-2.3819,0;-4.1672,-1.1114,0;-4.5342,-2.0493,0;-3.2128,-.8126,0;-4.035,-2.9195,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;5.2783,-2.6381,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-3.0423,-3.0647,0;-.1938,-6.3805,0;-1.3729,-2.7477,0;-5.8981,-.8542,0;-5.3603,-1.4858,0;5.069,-3.6159,0;5.4877,-1.6603,0;6.2562,-2.8475,0;-5.3878,2.9848,0;-9.0623,-4.4681,0;-5.829,1.5518,0;-3.9277,3.3256,0;-7.9658,-5.4908,0;-8.7313,-3.0057,0;2.3038,-3.3308,0;-3.1775,-7.0324,0;1.8457,-1.9031,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;3.7748,-3.6469,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;.8677,-.9979,0;4.3197,-1.1021,0;-1.1314,-4.8315,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;-2.1405,-.4961,0;-2.116,.2106,0;-5.5603,-3.9125,0;-5.8547,-2.9568,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2687,-3.8719,0;-3.2239,-4.1678,0;2.8483,1.7923,0;.1463,-6.014,0;-.0466,-6.8583,0;-6.0818,-.3891,0;-5.8108,-1.7026,0;
Duplicates	CHEMBL107648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107648.sdf