CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108932_t1 (9560)

Formula C₄₁H₄₁N₅O₄

MW 667.81

InChIKey FZPJTHVATYWFGZ-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 6.6599

PSA 127.94

MR 203.73

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.77836

PM7_Total_Energy_ev -7699.61242

PM7_Electronic_Energy_ev -94798.69064

PM7_Dipole_Debye 5.01441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 582.36

PM7_COSMO_Volue_cubic_ang 828.47

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.57853257008753

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(4-methoxyphenyl)-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)c5ccc(cc5)OC)Cc6cccc(c6)N)Cc7ccccc7)O)O

Canonical_SMILES COc1ccc(cc1)c1n[nH]c2c1cc(cc2)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O

InChI 1/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/f/h43H

InChI_3D 1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1

AuxInfo 1/1/N:37,2,1,5,6,3,4,7,12,13,10,11,14,17,15,8,9,18,19,16,21,20,39,38,41,40,25,24,27,26,23,29,30,22,28,36,35,31,34,33,32,46,42,43,45,44,49,48,47,50/E:(4,5)(6,7)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d7;;d15;s7;d8;s9;;;s20;s8d9;d10s11;d12s13;s15d20;s14d21;s16d22;d17s21;s18d19;s22s23;;;s33;s33;s34;;s24s35;s25s36;s26;s27;s28;d31s42;s32s35s40;s32s36s41;s29;d32;s33;s34;s30s37;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;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;-2.8368,-6.6665,0;2.3314,-2.0049,0;3.9815,-1.4688,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;2.642,-2.9609,0;4.2921,-2.4248,0;.868,-.4979,0;-1.4705,-5.199,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;3.6239,-3.1757,0;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;3.2637,-4.8699,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;2.6938,1.3168,0;3.2858,.5022,0;-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;3.9329,-4.1268,0;-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;-3.1775,-7.0324,0;1.8425,-1.9002,0;4.3156,-1.0968,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;2.3063,-3.3314,0;4.7815,-2.5274,0;.8677,-.9979,0;-1.1314,-4.8315,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;2.8922,-4.5353,0;2.9291,-5.2414,0;3.6353,-5.2045,0;-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 CHEMBL108932_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108932_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108932_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108932_t1.sdf

Formula	C₄₁H₄₁N₅O₄
MW	667.81
InChIKey	FZPJTHVATYWFGZ-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	6.6599
PSA	127.94
MR	203.73
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.77836
PM7_Total_Energy_ev	-7699.61242
PM7_Electronic_Energy_ev	-94798.69064
PM7_Dipole_Debye	5.01441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	582.36
PM7_COSMO_Volue_cubic_ang	828.47
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.57853257008753
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(4-methoxyphenyl)-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)c5ccc(cc5)OC)Cc6cccc(c6)N)Cc7ccccc7)O)O
Canonical_SMILES	COc1ccc(cc1)c1n[nH]c2c1cc(cc2)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O
InChI	1/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/f/h43H
InChI_3D	1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1
AuxInfo	1/1/N:37,2,1,5,6,3,4,7,12,13,10,11,14,17,15,8,9,18,19,16,21,20,39,38,41,40,25,24,27,26,23,29,30,22,28,36,35,31,34,33,32,46,42,43,45,44,49,48,47,50/E:(4,5)(6,7)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d7;;d15;s7;d8;s9;;;s20;s8d9;d10s11;d12s13;s15d20;s14d21;s16d22;d17s21;s18d19;s22s23;;;s33;s33;s34;;s24s35;s25s36;s26;s27;s28;d31s42;s32s35s40;s32s36s41;s29;d32;s33;s34;s30s37;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;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;-2.8368,-6.6665,0;2.3314,-2.0049,0;3.9815,-1.4688,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;2.642,-2.9609,0;4.2921,-2.4248,0;.868,-.4979,0;-1.4705,-5.199,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;3.6239,-3.1757,0;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;3.2637,-4.8699,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;2.6938,1.3168,0;3.2858,.5022,0;-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;3.9329,-4.1268,0;-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;-3.1775,-7.0324,0;1.8425,-1.9002,0;4.3156,-1.0968,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;2.3063,-3.3314,0;4.7815,-2.5274,0;.8677,-.9979,0;-1.1314,-4.8315,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;2.8922,-4.5353,0;2.9291,-5.2414,0;3.6353,-5.2045,0;-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	CHEMBL108932_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108932_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108932_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108932_t1.sdf