CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198434_p7 (2541357)

Formula C₃₇H₅₀N₁₁O₂

MW 680.87

InChIKey PTMREIGUVZHIEP-VWFNBBALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7

logP 5.2379

PSA 123.87

MR 199.726

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 255.37698

PM7_Total_Energy_ev -7848.00289

PM7_Electronic_Energy_ev -94754.24374

PM7_Dipole_Debye 18.01692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -4.269

PM7_COSMO_Area_square_ang 652

PM7_COSMO_Volue_cubic_ang 854.96

PM7_Electron_Affinity_ev 4.269

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 5.991

PM7_Global_Hardness_ev 2.9955

PM7_Global_Softness_ev 0.3338340844600234

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.748875

PM7_Electrophilicity_ev 8.808706434651977

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

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7ccn(n7)CC[NH+](C)C)C(C)(C)C

Canonical_SMILES C[NH+](CCn1ccc(n1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C)C

InChI 1/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/p+1/fC37H50N11O2/h38-39,44H/q+1

InChI_3D 1S/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/p+1/t25-,29-,30+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,5,25,7,36,35,6,17,28,18,8,9,26,27,10,13,11,12,19,14,37,47,46,40,41,38,39,48,42,45,44,43,49,50/E:(2,3,4)(5,6)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s6;s5;d6;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;s10s30s31s32;d10;d11;d13;d14s40;s7s35s39;s11s12s38;s13s14s17;s14s25s28;s12s19;s19s26;s33s34s36;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s46;s47;s48;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-9.2165,-.4333,0;-7.279,2.3507,0;-9.1136,-1.4295,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.2571,2.5587,0;-8.3013,-.0306,0;-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;3.6242,4.1798,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;4.2954,3.4386,0;2.3347,3.0188,0;-3.7129,1.3492,0;-1.732,1.0008,0;3.9848,2.4826,0;4.0236,1.4833,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-7.8379,-4.7901,0;-6.5192,-5.301,0;-7.7308,-2.5566,0;-7.3269,-3.4714,0;-8.9639,4.1596,0;-8.7626,1.6954,0;-7.6306,-.7728,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1347,-1.6418,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-6.9231,-4.3862,0;-5.4435,2.3518,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-9.6488,-.182,0;-6.907,2.6848,0;-9.4861,-1.763,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;2.6289,4.4745,0;2.1503,4.0449,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.0341,1.7324,0;-1.4104,.6179,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-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;-8.0398,-4.3327,0;-7.6359,-5.2475,0;-8.2953,-4.992,0;-6.9766,-5.503,0;-6.0618,-5.0991,0;-6.3172,-5.7584,0;-8.1882,-2.7585,0;-7.2734,-2.3546,0;-7.7843,-3.6733,0;-6.8695,-3.2695,0;-6.3125,.3531,0;-4.5804,.3505,0;-6.4657,-4.1843,0;

Duplicates CHEMBL5198434_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198434_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198434_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198434_p7.sdf

Formula	C₃₇H₅₀N₁₁O₂
MW	680.87
InChIKey	PTMREIGUVZHIEP-VWFNBBALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7
logP	5.2379
PSA	123.87
MR	199.726
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	255.37698
PM7_Total_Energy_ev	-7848.00289
PM7_Electronic_Energy_ev	-94754.24374
PM7_Dipole_Debye	18.01692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-4.269
PM7_COSMO_Area_square_ang	652
PM7_COSMO_Volue_cubic_ang	854.96
PM7_Electron_Affinity_ev	4.269
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	5.991
PM7_Global_Hardness_ev	2.9955
PM7_Global_Softness_ev	0.3338340844600234
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.748875
PM7_Electrophilicity_ev	8.808706434651977
OPENEYE_Name	2-[3-[3-~{tert}-butyl-5-[[(1~{S},4~{R})-4-[[3-[(1~{R},2~{S})-2-methyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7ccn(n7)CC[NH+](C)C)C(C)(C)C
Canonical_SMILES	C[NH+](CCn1ccc(n1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C)C
InChI	1/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/p+1/fC37H50N11O2/h38-39,44H/q+1
InChI_3D	1S/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/p+1/t25-,29-,30+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,5,25,7,36,35,6,17,28,18,8,9,26,27,10,13,11,12,19,14,37,47,46,40,41,38,39,48,42,45,44,43,49,50/E:(2,3,4)(5,6)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s6;s5;d6;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;s10s30s31s32;d10;d11;d13;d14s40;s7s35s39;s11s12s38;s13s14s17;s14s25s28;s12s19;s19s26;s33s34s36;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s46;s47;s48;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-9.2165,-.4333,0;-7.279,2.3507,0;-9.1136,-1.4295,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.2571,2.5587,0;-8.3013,-.0306,0;-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;3.6242,4.1798,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;4.2954,3.4386,0;2.3347,3.0188,0;-3.7129,1.3492,0;-1.732,1.0008,0;3.9848,2.4826,0;4.0236,1.4833,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-7.8379,-4.7901,0;-6.5192,-5.301,0;-7.7308,-2.5566,0;-7.3269,-3.4714,0;-8.9639,4.1596,0;-8.7626,1.6954,0;-7.6306,-.7728,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1347,-1.6418,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-6.9231,-4.3862,0;-5.4435,2.3518,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-9.6488,-.182,0;-6.907,2.6848,0;-9.4861,-1.763,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;2.6289,4.4745,0;2.1503,4.0449,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.0341,1.7324,0;-1.4104,.6179,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-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;-8.0398,-4.3327,0;-7.6359,-5.2475,0;-8.2953,-4.992,0;-6.9766,-5.503,0;-6.0618,-5.0991,0;-6.3172,-5.7584,0;-8.1882,-2.7585,0;-7.2734,-2.3546,0;-7.7843,-3.6733,0;-6.8695,-3.2695,0;-6.3125,.3531,0;-4.5804,.3505,0;-6.4657,-4.1843,0;
Duplicates	CHEMBL5198434_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198434_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198434_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198434_p7.sdf