CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194894_p7 (2537546)

Formula C₄₁H₅₄N₉O₃

MW 720.94

InChIKey IPENAZDANDKSIQ-GEFNKVKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.91

logP 6.8087

PSA 115.28

MR 213.978

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.47019

PM7_Total_Energy_ev -8317.38517

PM7_Electronic_Energy_ev -105828.58087

PM7_Dipole_Debye 18.92432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 670.19

PM7_COSMO_Volue_cubic_ang 912.54

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 6.837

PM7_Global_Hardness_ev 3.4185

PM7_Global_Softness_ev 0.292525961679099

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.854625

PM7_Electrophilicity_ev 7.614953963726781

OPENEYE_Name 2-[3-[3-~{tert}-butyl-5-[[(1~{S},4~{R})-4-[[3-[(2~{S},6~{R})-2,6-dimethyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5C(CCCC5C)C)NC(=O)Nc6cc(nn6c7cccc(c7)OCC[NH+](C)C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1cccc(c1)OCC[NH+](C)C)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1[C@H](C)CCC[C@@H]1C

InChI 1/C41H53N9O3/c1-27-12-10-13-28(2)49(27)40-45-44-37-21-18-31(26-48(37)40)53-35-20-19-34(32-16-8-9-17-33(32)35)42-39(51)43-38-25-36(41(3,4)5)46-50(38)29-14-11-15-30(24-29)52-23-22-47(6)7/h8-9,11,14-18,21,24-28,34-35H,10,12-13,19-20,22-23H2,1-7H3,(H2,42,43,51)/p+1/fC41H54N9O3/h42-43,47H/q+1

InChI_3D 1S/C41H53N9O3/c1-27-12-10-13-28(2)49(27)40-45-44-37-21-18-31(26-48(37)40)53-35-20-19-34(32-16-8-9-17-33(32)35)42-39(51)43-38-25-36(41(3,4)5)46-50(38)29-14-11-15-30(24-29)52-23-22-47(6)7/h8-9,11,14-18,21,24-28,34-35H,10,12-13,19-20,22-23H2,1-7H3,(H2,42,43,51)/p+1/t27-,28+,34-,35+/m0/s1

AuxInfo 1/1/N:32,33,34,35,36,37,38,1,2,23,3,26,27,6,7,4,5,19,24,25,18,39,40,8,9,20,30,31,12,13,21,10,11,28,29,14,16,15,22,17,41,49,48,43,44,42,50,46,47,45,51,52,53/E:(1,2)(3,4,5)(6,7)(12,13)(27,28)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;;s24;s23;s23;s10s24;s11s25;s26;s27;s30;s31;;;;;;;s39;s14s34s35s36;d14;d16;d17s43;s12s15s42;s16s17s20;s17s30s31;s15s22;s22s28;s37s38s39;d22;s13s40;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s48;s49;s50;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-10.7648,-1.3148,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-10.5514,-.3378,0;-10.0197,-1.9895,0;-8.8552,-.7033,0;-8.5781,2.3526,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-9.6003,-.0286,0;-9.0611,-1.6871,0;-9.5561,2.5606,0;-8.4761,1.3564,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-6.0951,.9778,0;3.6242,4.1798,0;-3.3715,.4042,0;-2.381,.2299,0;2.6454,3.9748,0;4.2954,3.4386,0;-3.7129,1.3492,0;-1.732,1.0008,0;2.3347,3.0188,0;3.9848,2.4826,0;.7912,3.8435,0;4.0236,1.4833,0;-9.3481,4.5654,0;-11.1777,3.7576,0;-10.6668,5.0763,0;-9.9291,-5.0804,0;-9.1621,-6.2686,0;-8.741,-4.3134,0;-8.5304,-3.3359,0;-10.2629,4.1615,0;-10.0616,1.6973,0;2.6938,-.3126,0;3.2858,.5022,0;-9.3912,.9492,0;1.736,1.0058,0;3.0029,2.2678,0;-6.9618,.4791,0;-5.2298,.4765,0;-8.9515,-5.291,0;-6.0936,1.9778,0;-8.3198,-2.3583,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-11.241,-1.4673,0;-3.9012,3.1457,0;-.9361,2.62,0;-10.922,-.0022,0;-10.1264,-2.4779,0;-8.3797,-.5487,0;-8.206,2.6867,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;2.6289,4.4745,0;2.1503,4.0449,0;4.7371,3.2043,0;4.6025,3.8332,0;-4.0341,1.7324,0;-1.4104,.6179,0;2.0253,2.626,0;4.4801,2.414,0;1.0268,4.2845,0;.5556,3.4025,0;.3502,4.0791,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-9.5501,5.0228,0;-9.1462,4.108,0;-8.8907,4.7674,0;-11.3797,4.215,0;-10.9758,3.3002,0;-11.6351,3.5557,0;-11.1242,4.8744,0;-10.2094,5.2783,0;-10.8688,5.5337,0;-9.8238,-4.5916,0;-10.0344,-5.5692,0;-10.4179,-4.9751,0;-9.6509,-6.1633,0;-9.2674,-6.7574,0;-8.6734,-6.3739,0;-9.2297,-4.2081,0;-8.2522,-4.4187,0;-8.0416,-3.4412,0;-9.0191,-3.2306,0;-6.9626,-.0209,0;-5.2305,-.0235,0;-8.4628,-5.3963,0;

Duplicates CHEMBL5194894_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p7.sdf

Formula	C₄₁H₅₄N₉O₃
MW	720.94
InChIKey	IPENAZDANDKSIQ-GEFNKVKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.91
logP	6.8087
PSA	115.28
MR	213.978
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.47019
PM7_Total_Energy_ev	-8317.38517
PM7_Electronic_Energy_ev	-105828.58087
PM7_Dipole_Debye	18.92432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	670.19
PM7_COSMO_Volue_cubic_ang	912.54
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	6.837
PM7_Global_Hardness_ev	3.4185
PM7_Global_Softness_ev	0.292525961679099
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.854625
PM7_Electrophilicity_ev	7.614953963726781
OPENEYE_Name	2-[3-[3-~{tert}-butyl-5-[[(1~{S},4~{R})-4-[[3-[(2~{S},6~{R})-2,6-dimethyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5C(CCCC5C)C)NC(=O)Nc6cc(nn6c7cccc(c7)OCC[NH+](C)C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1cccc(c1)OCC[NH+](C)C)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1[C@H](C)CCC[C@@H]1C
InChI	1/C41H53N9O3/c1-27-12-10-13-28(2)49(27)40-45-44-37-21-18-31(26-48(37)40)53-35-20-19-34(32-16-8-9-17-33(32)35)42-39(51)43-38-25-36(41(3,4)5)46-50(38)29-14-11-15-30(24-29)52-23-22-47(6)7/h8-9,11,14-18,21,24-28,34-35H,10,12-13,19-20,22-23H2,1-7H3,(H2,42,43,51)/p+1/fC41H54N9O3/h42-43,47H/q+1
InChI_3D	1S/C41H53N9O3/c1-27-12-10-13-28(2)49(27)40-45-44-37-21-18-31(26-48(37)40)53-35-20-19-34(32-16-8-9-17-33(32)35)42-39(51)43-38-25-36(41(3,4)5)46-50(38)29-14-11-15-30(24-29)52-23-22-47(6)7/h8-9,11,14-18,21,24-28,34-35H,10,12-13,19-20,22-23H2,1-7H3,(H2,42,43,51)/p+1/t27-,28+,34-,35+/m0/s1
AuxInfo	1/1/N:32,33,34,35,36,37,38,1,2,23,3,26,27,6,7,4,5,19,24,25,18,39,40,8,9,20,30,31,12,13,21,10,11,28,29,14,16,15,22,17,41,49,48,43,44,42,50,46,47,45,51,52,53/E:(1,2)(3,4,5)(6,7)(12,13)(27,28)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;;s24;s23;s23;s10s24;s11s25;s26;s27;s30;s31;;;;;;;s39;s14s34s35s36;d14;d16;d17s43;s12s15s42;s16s17s20;s17s30s31;s15s22;s22s28;s37s38s39;d22;s13s40;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s48;s49;s50;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-10.7648,-1.3148,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-10.5514,-.3378,0;-10.0197,-1.9895,0;-8.8552,-.7033,0;-8.5781,2.3526,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-9.6003,-.0286,0;-9.0611,-1.6871,0;-9.5561,2.5606,0;-8.4761,1.3564,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-6.0951,.9778,0;3.6242,4.1798,0;-3.3715,.4042,0;-2.381,.2299,0;2.6454,3.9748,0;4.2954,3.4386,0;-3.7129,1.3492,0;-1.732,1.0008,0;2.3347,3.0188,0;3.9848,2.4826,0;.7912,3.8435,0;4.0236,1.4833,0;-9.3481,4.5654,0;-11.1777,3.7576,0;-10.6668,5.0763,0;-9.9291,-5.0804,0;-9.1621,-6.2686,0;-8.741,-4.3134,0;-8.5304,-3.3359,0;-10.2629,4.1615,0;-10.0616,1.6973,0;2.6938,-.3126,0;3.2858,.5022,0;-9.3912,.9492,0;1.736,1.0058,0;3.0029,2.2678,0;-6.9618,.4791,0;-5.2298,.4765,0;-8.9515,-5.291,0;-6.0936,1.9778,0;-8.3198,-2.3583,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-11.241,-1.4673,0;-3.9012,3.1457,0;-.9361,2.62,0;-10.922,-.0022,0;-10.1264,-2.4779,0;-8.3797,-.5487,0;-8.206,2.6867,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;2.6289,4.4745,0;2.1503,4.0449,0;4.7371,3.2043,0;4.6025,3.8332,0;-4.0341,1.7324,0;-1.4104,.6179,0;2.0253,2.626,0;4.4801,2.414,0;1.0268,4.2845,0;.5556,3.4025,0;.3502,4.0791,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-9.5501,5.0228,0;-9.1462,4.108,0;-8.8907,4.7674,0;-11.3797,4.215,0;-10.9758,3.3002,0;-11.6351,3.5557,0;-11.1242,4.8744,0;-10.2094,5.2783,0;-10.8688,5.5337,0;-9.8238,-4.5916,0;-10.0344,-5.5692,0;-10.4179,-4.9751,0;-9.6509,-6.1633,0;-9.2674,-6.7574,0;-8.6734,-6.3739,0;-9.2297,-4.2081,0;-8.2522,-4.4187,0;-8.0416,-3.4412,0;-9.0191,-3.2306,0;-6.9626,-.0209,0;-5.2305,-.0235,0;-8.4628,-5.3963,0;
Duplicates	CHEMBL5194894_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p7.sdf