CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193720 (2536252)

Formula C₃₅H₄₁N₇O₄

MW 623.75

InChIKey IUKHJIFDCUDQLF-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.93

logP 6.9476

PSA 127.83

MR 176.889

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.39468

PM7_Total_Energy_ev -7334.45938

PM7_Electronic_Energy_ev -81103.18842

PM7_Dipole_Debye 9.04765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 616.62

PM7_COSMO_Volue_cubic_ang 774.85

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.8749607205404053

OPENEYE_Name 1-[5-~{tert}-butyl-2-[3-(2-hydroxyethoxy)phenyl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]tetralin-1-yl]urea

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)C(C)C)NC(=O)Nc5cc(nn5c6cccc(c6)OCCO)C(C)(C)C

Canonical_SMILES OCCOc1cccc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)C(C)C)C(C)(C)C

InChI 1/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/f/h36-37H

InChI_3D 1S/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/t28-,29+/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,1,2,3,6,7,4,5,19,23,24,18,32,33,8,9,20,34,12,13,21,10,11,25,26,14,16,15,17,22,35,42,41,37,38,36,40,39,44,43,45,46/E:(1,2)(3,4,5)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;s23;s10s23;s11s24;;;;;;;s32;s17s27s28;s14s29s30s31;d14;d16;d17s37;s12s15s36;s16s17s20;s15s22;s22s25;d22;s32;s13s33;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s41;s42;s44;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-9.4658,-1.3167,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-9.2523,-.3397,0;-8.7206,-1.9914,0;-7.5561,-.7052,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-7.762,-1.6891,0;-8.2571,2.5587,0;-7.177,1.3544,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.445,1.3518,0;-3.3715,.4042,0;-2.381,.2299,0;-3.7129,1.3492,0;-1.732,1.0008,0;2.0518,2.5769,0;3.9539,1.9588,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-7.4419,-4.3154,0;-7.2313,-3.3378,0;3.0029,2.2678,0;-8.9639,4.1596,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-7.6525,-5.293,0;-7.0207,-2.3602,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-9.9419,-1.4692,0;-3.9012,3.1457,0;-.9361,2.62,0;-9.623,-.0042,0;-8.8274,-2.4799,0;-7.0806,-.5506,0;-6.907,2.6848,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;-4.0341,1.7324,0;-1.4104,.6179,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;-8.251,5.0209,0;-7.8471,4.1061,0;-7.5917,4.7654,0;-10.0807,4.2131,0;-9.6768,3.2983,0;-10.3361,3.5537,0;-9.8252,4.8724,0;-8.9104,5.2763,0;-9.5697,5.5318,0;-7.9307,-4.2101,0;-6.9531,-4.4207,0;-6.7425,-3.4431,0;-7.7201,-3.2325,0;3.1574,2.7434,0;-6.3125,.3531,0;-4.5804,.3505,0;-8.1285,-5.4462,0;

Duplicates CHEMBL5193720

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193720.sdf

Formula	C₃₅H₄₁N₇O₄
MW	623.75
InChIKey	IUKHJIFDCUDQLF-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.93
logP	6.9476
PSA	127.83
MR	176.889
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.39468
PM7_Total_Energy_ev	-7334.45938
PM7_Electronic_Energy_ev	-81103.18842
PM7_Dipole_Debye	9.04765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	616.62
PM7_COSMO_Volue_cubic_ang	774.85
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.8749607205404053
OPENEYE_Name	1-[5-~{tert}-butyl-2-[3-(2-hydroxyethoxy)phenyl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)C(C)C)NC(=O)Nc5cc(nn5c6cccc(c6)OCCO)C(C)(C)C
Canonical_SMILES	OCCOc1cccc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)C(C)C)C(C)(C)C
InChI	1/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/f/h36-37H
InChI_3D	1S/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/t28-,29+/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,1,2,3,6,7,4,5,19,23,24,18,32,33,8,9,20,34,12,13,21,10,11,25,26,14,16,15,17,22,35,42,41,37,38,36,40,39,44,43,45,46/E:(1,2)(3,4,5)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;s23;s10s23;s11s24;;;;;;;s32;s17s27s28;s14s29s30s31;d14;d16;d17s37;s12s15s36;s16s17s20;s15s22;s22s25;d22;s32;s13s33;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s41;s42;s44;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-9.4658,-1.3167,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-9.2523,-.3397,0;-8.7206,-1.9914,0;-7.5561,-.7052,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-7.762,-1.6891,0;-8.2571,2.5587,0;-7.177,1.3544,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.445,1.3518,0;-3.3715,.4042,0;-2.381,.2299,0;-3.7129,1.3492,0;-1.732,1.0008,0;2.0518,2.5769,0;3.9539,1.9588,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-7.4419,-4.3154,0;-7.2313,-3.3378,0;3.0029,2.2678,0;-8.9639,4.1596,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-7.6525,-5.293,0;-7.0207,-2.3602,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-9.9419,-1.4692,0;-3.9012,3.1457,0;-.9361,2.62,0;-9.623,-.0042,0;-8.8274,-2.4799,0;-7.0806,-.5506,0;-6.907,2.6848,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;-4.0341,1.7324,0;-1.4104,.6179,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;-8.251,5.0209,0;-7.8471,4.1061,0;-7.5917,4.7654,0;-10.0807,4.2131,0;-9.6768,3.2983,0;-10.3361,3.5537,0;-9.8252,4.8724,0;-8.9104,5.2763,0;-9.5697,5.5318,0;-7.9307,-4.2101,0;-6.9531,-4.4207,0;-6.7425,-3.4431,0;-7.7201,-3.2325,0;3.1574,2.7434,0;-6.3125,.3531,0;-4.5804,.3505,0;-8.1285,-5.4462,0;
Duplicates	CHEMBL5193720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193720.sdf