CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191917_s0_t0 (2534262)

Formula C₃₈H₃₉N₁₁O₄

MW 713.8

InChIKey DDLNIHOMATZJLW-XITCGJNQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.9

logP 5.6988

PSA 205.05

MR 207.02

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.71027

PM7_Total_Energy_ev -8420.41521

PM7_Electronic_Energy_ev -98517.35362

PM7_Dipole_Debye 5.20564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 642.41

PM7_COSMO_Volue_cubic_ang 857.18

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 6.944

PM7_Global_Hardness_ev 3.472

PM7_Global_Softness_ev 0.2880184331797235

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -0.868

PM7_Electrophilicity_ev 2.9734930875576038

OPENEYE_Name ~{N}-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-3-yl]amino]phenyl]methyl]-6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]hexanamide

SMILES c1ccc(cc1)c2ccc(nn2)[n+]3c([n-]c(n3)Nc4ccc(cc4)CNC(=O)CCCCCNc5cccc6c5CN(C6=O)C7C(=O)NC(=O)CC7)N

Canonical_SMILES O=C(NCc1ccc(cc1)Nc1nn(c([nH]1)N)c1ccc(nn1)c1ccccc1)CCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C38H39N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23H2,(H5,39,41,42,43,44,47,50,51,52)/f/h41-43H,39H2

InChI_3D 1S/C38H40N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23,39H2,(H,41,50)(H2,42,44,47)(H,43,51,52)/t31-/m1/s1

AuxInfo 1/6/N:1,36,2,3,35,37,4,5,6,7,10,34,8,9,11,12,13,31,14,30,38,33,29,18,15,19,16,17,21,20,32,22,28,26,27,25,24,23,46,48,49,47,44,39,40,41,42,45,43,53,51,52,50/E:(3,4)(8,9)(13,14)(15,16)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d13;d5s6;s7;d16;s8d9;s11d12;d10s17;s13s15;s14;;;s16;;;;s17;s26;s30;s27s31;s18;s28;s34;s35;s36;s37;s23s24;d21;d22s40;d23;s22d24s42;s26s27;s25s29s32;s24;s19s23;s20s38;s28s33;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s44;s46;s46;s47;s48;s49;/rC:-17.9708,7.2802,0;-17.391,8.095,0;-17.5603,6.3683,0;;-16.3906,7.9969,0;-16.5599,6.2702,0;.868,-.4979,0;-7.7908,5.5112,0;-6.9233,7.0137,0;0,1.0058,0;-8.6614,6.0138,0;-7.7939,7.5163,0;-14.5621,6.07,0;-13.5669,5.9723,0;-15.9699,7.084,0;1.736,-.0013,0;1.736,1.0058,0;-6.9262,6.0137,0;-8.6673,7.0189,0;.868,1.5137,0;-14.9747,6.9865,0;-12.9802,6.7821,0;-10.3993,7.0189,0;-11.4812,5.8162,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-4.3282,5.5137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-6.0602,5.5137,0;-3.4621,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-10.5028,6.0228,0;-14.3921,7.8053,0;-13.3928,7.6986,0;-11.3138,7.4274,0;-11.9854,6.6803,0;6.7536,.2013,0;3.2858,.5022,0;-11.8865,4.902,0;-9.5333,7.5189,0;.868,2.5137,0;-5.1942,5.0137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-4.3282,6.5137,0;-18.4684,7.3289,0;-17.5982,8.55,0;-17.8519,5.9621,0;-.4327,-.2506,0;-16.1007,8.4043,0;-16.3546,5.8142,0;.8677,-.9979,0;-7.7901,5.0112,0;-6.49,7.2631,0;-.4337,1.2545,0;-9.0936,5.7625,0;-7.7924,8.0163,0;-14.8538,5.6638,0;-13.3617,5.5163,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;4.9494,.9948,0;-5.8102,5.9467,0;-6.3102,5.0807,0;-3.2121,5.4467,0;-3.7121,4.5807,0;-2.3461,4.9467,0;-2.8461,4.0807,0;-1.4801,4.4467,0;-1.9801,3.5807,0;-.6141,3.9467,0;-1.1141,3.0807,0;.252,3.4467,0;-.248,2.5807,0;7.2238,.3715,0;-11.5919,4.498,0;-12.3836,4.849,0;-9.5333,8.0189,0;1.301,2.7637,0;-5.1942,4.5137,0;

Duplicates CHEMBL5191917_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191917_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191917_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191917_s0_t0.sdf

Formula	C₃₈H₃₉N₁₁O₄
MW	713.8
InChIKey	DDLNIHOMATZJLW-XITCGJNQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.9
logP	5.6988
PSA	205.05
MR	207.02
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.71027
PM7_Total_Energy_ev	-8420.41521
PM7_Electronic_Energy_ev	-98517.35362
PM7_Dipole_Debye	5.20564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	642.41
PM7_COSMO_Volue_cubic_ang	857.18
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	6.944
PM7_Global_Hardness_ev	3.472
PM7_Global_Softness_ev	0.2880184331797235
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-0.868
PM7_Electrophilicity_ev	2.9734930875576038
OPENEYE_Name	~{N}-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-3-yl]amino]phenyl]methyl]-6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]hexanamide
SMILES	c1ccc(cc1)c2ccc(nn2)[n+]3c([n-]c(n3)Nc4ccc(cc4)CNC(=O)CCCCCNc5cccc6c5CN(C6=O)C7C(=O)NC(=O)CC7)N
Canonical_SMILES	O=C(NCc1ccc(cc1)Nc1nn(c([nH]1)N)c1ccc(nn1)c1ccccc1)CCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C38H39N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23H2,(H5,39,41,42,43,44,47,50,51,52)/f/h41-43H,39H2
InChI_3D	1S/C38H40N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23,39H2,(H,41,50)(H2,42,44,47)(H,43,51,52)/t31-/m1/s1
AuxInfo	1/6/N:1,36,2,3,35,37,4,5,6,7,10,34,8,9,11,12,13,31,14,30,38,33,29,18,15,19,16,17,21,20,32,22,28,26,27,25,24,23,46,48,49,47,44,39,40,41,42,45,43,53,51,52,50/E:(3,4)(8,9)(13,14)(15,16)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d13;d5s6;s7;d16;s8d9;s11d12;d10s17;s13s15;s14;;;s16;;;;s17;s26;s30;s27s31;s18;s28;s34;s35;s36;s37;s23s24;d21;d22s40;d23;s22d24s42;s26s27;s25s29s32;s24;s19s23;s20s38;s28s33;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s44;s46;s46;s47;s48;s49;/rC:-17.9708,7.2802,0;-17.391,8.095,0;-17.5603,6.3683,0;;-16.3906,7.9969,0;-16.5599,6.2702,0;.868,-.4979,0;-7.7908,5.5112,0;-6.9233,7.0137,0;0,1.0058,0;-8.6614,6.0138,0;-7.7939,7.5163,0;-14.5621,6.07,0;-13.5669,5.9723,0;-15.9699,7.084,0;1.736,-.0013,0;1.736,1.0058,0;-6.9262,6.0137,0;-8.6673,7.0189,0;.868,1.5137,0;-14.9747,6.9865,0;-12.9802,6.7821,0;-10.3993,7.0189,0;-11.4812,5.8162,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-4.3282,5.5137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-6.0602,5.5137,0;-3.4621,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-10.5028,6.0228,0;-14.3921,7.8053,0;-13.3928,7.6986,0;-11.3138,7.4274,0;-11.9854,6.6803,0;6.7536,.2013,0;3.2858,.5022,0;-11.8865,4.902,0;-9.5333,7.5189,0;.868,2.5137,0;-5.1942,5.0137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-4.3282,6.5137,0;-18.4684,7.3289,0;-17.5982,8.55,0;-17.8519,5.9621,0;-.4327,-.2506,0;-16.1007,8.4043,0;-16.3546,5.8142,0;.8677,-.9979,0;-7.7901,5.0112,0;-6.49,7.2631,0;-.4337,1.2545,0;-9.0936,5.7625,0;-7.7924,8.0163,0;-14.8538,5.6638,0;-13.3617,5.5163,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;4.9494,.9948,0;-5.8102,5.9467,0;-6.3102,5.0807,0;-3.2121,5.4467,0;-3.7121,4.5807,0;-2.3461,4.9467,0;-2.8461,4.0807,0;-1.4801,4.4467,0;-1.9801,3.5807,0;-.6141,3.9467,0;-1.1141,3.0807,0;.252,3.4467,0;-.248,2.5807,0;7.2238,.3715,0;-11.5919,4.498,0;-12.3836,4.849,0;-9.5333,8.0189,0;1.301,2.7637,0;-5.1942,4.5137,0;
Duplicates	CHEMBL5191917_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191917_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191917_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191917_s0_t0.sdf