CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198429 (2541352)

Formula C₃₉H₄₁N₁₁O₃

MW 711.83

InChIKey KVMZCSGTNQNVKK-SYGFXQRWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.73

logP 6.0405

PSA 180.05

MR 212.583

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.85029

PM7_Total_Energy_ev -8276.76654

PM7_Electronic_Energy_ev -86344.73365

PM7_Dipole_Debye 9.97791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 722.92

PM7_COSMO_Volue_cubic_ang 842.99

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.6863011356262168

OPENEYE_Name 6-[6-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]-3-pyridyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-isopropyl-indazole-4-carboxamide

SMILES c1ccc(c(c1)N)NC(=O)c2cnc(nc2)N3CCN(CC3)c4ccc(cn4)c5cc(c6cnn(c6c5)C(C)C)C(=O)NCc7c(cc([nH]c7=O)C)C

Canonical_SMILES O=C(c1cc(cc2c1cnn2C(C)C)c1ccc(nc1)N1CCN(CC1)c1ncc(cn1)C(=O)Nc1ccccc1N)NCc1c(C)cc([nH]c1=O)C

InChI 1/C39H41N11O3/c1-23(2)50-34-17-27(16-29(31(34)22-45-50)37(52)42-21-30-24(3)15-25(4)46-38(30)53)26-9-10-35(41-18-26)48-11-13-49(14-12-48)39-43-19-28(20-44-39)36(51)47-33-8-6-5-7-32(33)40/h5-10,15-20,22-23H,11-14,21,40H2,1-4H3,(H,42,52)(H,46,53)(H,47,51)/f/h42,46-47H

InChI_3D 1S/C39H41N11O3/c1-23(2)50-34-17-27(16-29(31(34)22-45-50)37(52)42-21-30-24(3)15-25(4)46-38(30)53)26-9-10-35(41-18-26)48-11-13-49(14-12-48)39-43-19-28(20-44-39)36(51)47-33-8-6-5-7-32(33)40/h5-10,15-20,22-23H,11-14,21,40H2,1-4H3,(H,42,52)(H,46,53)(H,47,51)

AuxInfo 1/1/N:36,37,34,35,1,2,4,5,3,6,30,31,32,33,23,7,8,10,11,12,38,9,39,24,26,14,15,17,16,25,13,19,20,18,21,29,28,27,22,48,40,50,41,42,43,45,49,46,47,44,53,52,51/E:(1,2)(11,12)(13,14)(19,20)(43,44)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;;;s9;s3d10;d7s8s14;s7d13;d11s12;d8s13;d4;d5s19;s6;;;s23;d24;d23;s25;s16;s17;;;s30;s31;s24;s26;;;s25;s36s37;s10d21;s11d22;d12s22;d9;s18s39s43;s26s27;s21s30s31;s22s32s33;s19;s20s29;s28s38;d27;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s45;s48;s48;s49;s50;/rC:-12.1986,6.9174,0;-11.3399,7.4299,0;-1.7328,1.002,0;-12.1899,5.9174,0;-10.4636,6.9375,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;-6.977,5.974,0;-7.8293,4.4627,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-7.8423,5.4626,0;1.736,1.0058,0;-11.3136,5.425,0;-10.446,5.9325,0;-2.6068,2.5009,0;-6.0943,4.4806,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;-8.7141,5.9525,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7326,-2.9984,0;3.0029,2.2678,0;-1.7416,3.0124,0;-6.0988,5.4855,0;-6.9596,3.9692,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-11.305,4.425,0;-9.5742,5.4425,0;1.7332,-1.9984,0;-.003,-4,0;.0011,-1.9974,0;-8.7256,6.9525,0;-12.6345,7.1624,0;-11.3464,7.9299,0;-1.7306,.502,0;-12.6204,5.6631,0;-10.0342,7.1937,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;-6.9836,6.474,0;-8.2598,4.2083,0;3.0345,-5.7492,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;.4241,-5.7573,0;-10.8698,4.1787,0;-11.7358,4.1713,0;-9.5684,4.9426,0;2.1663,-1.7486,0;

Duplicates CHEMBL5198429

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198429.sdf

Formula	C₃₉H₄₁N₁₁O₃
MW	711.83
InChIKey	KVMZCSGTNQNVKK-SYGFXQRWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.73
logP	6.0405
PSA	180.05
MR	212.583
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.85029
PM7_Total_Energy_ev	-8276.76654
PM7_Electronic_Energy_ev	-86344.73365
PM7_Dipole_Debye	9.97791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	722.92
PM7_COSMO_Volue_cubic_ang	842.99
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.6863011356262168
OPENEYE_Name	6-[6-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]-3-pyridyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-isopropyl-indazole-4-carboxamide
SMILES	c1ccc(c(c1)N)NC(=O)c2cnc(nc2)N3CCN(CC3)c4ccc(cn4)c5cc(c6cnn(c6c5)C(C)C)C(=O)NCc7c(cc([nH]c7=O)C)C
Canonical_SMILES	O=C(c1cc(cc2c1cnn2C(C)C)c1ccc(nc1)N1CCN(CC1)c1ncc(cn1)C(=O)Nc1ccccc1N)NCc1c(C)cc([nH]c1=O)C
InChI	1/C39H41N11O3/c1-23(2)50-34-17-27(16-29(31(34)22-45-50)37(52)42-21-30-24(3)15-25(4)46-38(30)53)26-9-10-35(41-18-26)48-11-13-49(14-12-48)39-43-19-28(20-44-39)36(51)47-33-8-6-5-7-32(33)40/h5-10,15-20,22-23H,11-14,21,40H2,1-4H3,(H,42,52)(H,46,53)(H,47,51)/f/h42,46-47H
InChI_3D	1S/C39H41N11O3/c1-23(2)50-34-17-27(16-29(31(34)22-45-50)37(52)42-21-30-24(3)15-25(4)46-38(30)53)26-9-10-35(41-18-26)48-11-13-49(14-12-48)39-43-19-28(20-44-39)36(51)47-33-8-6-5-7-32(33)40/h5-10,15-20,22-23H,11-14,21,40H2,1-4H3,(H,42,52)(H,46,53)(H,47,51)
AuxInfo	1/1/N:36,37,34,35,1,2,4,5,3,6,30,31,32,33,23,7,8,10,11,12,38,9,39,24,26,14,15,17,16,25,13,19,20,18,21,29,28,27,22,48,40,50,41,42,43,45,49,46,47,44,53,52,51/E:(1,2)(11,12)(13,14)(19,20)(43,44)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;;;s9;s3d10;d7s8s14;s7d13;d11s12;d8s13;d4;d5s19;s6;;;s23;d24;d23;s25;s16;s17;;;s30;s31;s24;s26;;;s25;s36s37;s10d21;s11d22;d12s22;d9;s18s39s43;s26s27;s21s30s31;s22s32s33;s19;s20s29;s28s38;d27;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s45;s48;s48;s49;s50;/rC:-12.1986,6.9174,0;-11.3399,7.4299,0;-1.7328,1.002,0;-12.1899,5.9174,0;-10.4636,6.9375,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;-6.977,5.974,0;-7.8293,4.4627,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-7.8423,5.4626,0;1.736,1.0058,0;-11.3136,5.425,0;-10.446,5.9325,0;-2.6068,2.5009,0;-6.0943,4.4806,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;-8.7141,5.9525,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7326,-2.9984,0;3.0029,2.2678,0;-1.7416,3.0124,0;-6.0988,5.4855,0;-6.9596,3.9692,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-11.305,4.425,0;-9.5742,5.4425,0;1.7332,-1.9984,0;-.003,-4,0;.0011,-1.9974,0;-8.7256,6.9525,0;-12.6345,7.1624,0;-11.3464,7.9299,0;-1.7306,.502,0;-12.6204,5.6631,0;-10.0342,7.1937,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;-6.9836,6.474,0;-8.2598,4.2083,0;3.0345,-5.7492,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;.4241,-5.7573,0;-10.8698,4.1787,0;-11.7358,4.1713,0;-9.5684,4.9426,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5198429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198429.sdf