CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190010_p7 (2532173)

Formula C₃₉H₅₄N₁₁O₃

MW 724.93

InChIKey AQZAZQHKUDNNHA-RTCXYXQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.03

logP 5.2545

PSA 133.1

MR 210.425

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.74931

PM7_Total_Energy_ev -8442.5146

PM7_Electronic_Energy_ev -98093.4519

PM7_Dipole_Debye 30.95302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -4.403

PM7_COSMO_Area_square_ang 759.88

PM7_COSMO_Volue_cubic_ang 901.43

PM7_Electron_Affinity_ev 4.403

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 5.279

PM7_Global_Hardness_ev 2.6395

PM7_Global_Softness_ev 0.37885963250615645

PM7_Chemical_Potential_ev -7.0425

PM7_Electronigativity_ev 7.0425

PM7_Back_Donation_Energy_ev -0.659875

PM7_Electrophilicity_ev 9.395113894677023

OPENEYE_Name (~{R})-2-[4-[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-(2-methoxyethyl)-methyl-ammonium

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+](C)CCOC)C(C)(C)C

Canonical_SMILES COCC[N@@H+](CCn1ncc(c1)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/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/p+1/fC39H54N11O3/h41-42,46H/q+1

InChI_3D 1S/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/p+1/t27-,32-,33+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,25,36,35,37,38,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,39,40,49,48,42,43,41,50,44,47,46,45,51,53,52/E:(2,3,4)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;;s37;s11s30s31s32;d6;d11;d13;d14s42;s7s35s40;s10s12s41;s13s14s17;s14s25s28;s12s19;s19s26;s33s36s37;d19;s18s27;s34s38;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;s37;s37;s38;s38;s48;s49;s50;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-9.2148,-.4373,0;-7.6331,-.7766,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-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;3.6242,4.1798,0;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;-7.8312,-4.7916,0;-5.2946,-8.0421,0;-7.7284,-2.5579,0;-7.3228,-3.4719,0;-6.5115,-5.3,0;-6.1059,-6.214,0;-8.9639,4.1596,0;-9.1162,-1.4328,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1341,-1.6439,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-6.9172,-4.386,0;-5.4435,2.3518,0;-.8675,1.5033,0;-5.7003,-7.1281,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-6.907,2.6848,0;-9.647,-.186,0;-7.1358,-.725,0;.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;-7.6284,-5.2486,0;-8.034,-4.3346,0;-8.2882,-4.9944,0;-4.8376,-7.8393,0;-5.7516,-8.2449,0;-5.0918,-8.4991,0;-7.2714,-2.3551,0;-8.1854,-2.7607,0;-6.8658,-3.2691,0;-7.7798,-3.6748,0;-6.9685,-5.5028,0;-6.0545,-5.0972,0;-5.6489,-6.0112,0;-6.5629,-6.4169,0;-6.3125,.3531,0;-4.5804,.3505,0;-6.4601,-4.1832,0;

Duplicates CHEMBL5190010_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190010_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190010_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190010_p7.sdf

Formula	C₃₉H₅₄N₁₁O₃
MW	724.93
InChIKey	AQZAZQHKUDNNHA-RTCXYXQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.03
logP	5.2545
PSA	133.1
MR	210.425
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.74931
PM7_Total_Energy_ev	-8442.5146
PM7_Electronic_Energy_ev	-98093.4519
PM7_Dipole_Debye	30.95302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-4.403
PM7_COSMO_Area_square_ang	759.88
PM7_COSMO_Volue_cubic_ang	901.43
PM7_Electron_Affinity_ev	4.403
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	5.279
PM7_Global_Hardness_ev	2.6395
PM7_Global_Softness_ev	0.37885963250615645
PM7_Chemical_Potential_ev	-7.0425
PM7_Electronigativity_ev	7.0425
PM7_Back_Donation_Energy_ev	-0.659875
PM7_Electrophilicity_ev	9.395113894677023
OPENEYE_Name	(~{R})-2-[4-[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-(2-methoxyethyl)-methyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+](C)CCOC)C(C)(C)C
Canonical_SMILES	COCC[N@@H+](CCn1ncc(c1)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/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/p+1/fC39H54N11O3/h41-42,46H/q+1
InChI_3D	1S/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/p+1/t27-,32-,33+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,25,36,35,37,38,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,39,40,49,48,42,43,41,50,44,47,46,45,51,53,52/E:(2,3,4)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;;s37;s11s30s31s32;d6;d11;d13;d14s42;s7s35s40;s10s12s41;s13s14s17;s14s25s28;s12s19;s19s26;s33s36s37;d19;s18s27;s34s38;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;s37;s37;s38;s38;s48;s49;s50;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-9.2148,-.4373,0;-7.6331,-.7766,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-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;3.6242,4.1798,0;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;-7.8312,-4.7916,0;-5.2946,-8.0421,0;-7.7284,-2.5579,0;-7.3228,-3.4719,0;-6.5115,-5.3,0;-6.1059,-6.214,0;-8.9639,4.1596,0;-9.1162,-1.4328,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1341,-1.6439,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-6.9172,-4.386,0;-5.4435,2.3518,0;-.8675,1.5033,0;-5.7003,-7.1281,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-6.907,2.6848,0;-9.647,-.186,0;-7.1358,-.725,0;.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;-7.6284,-5.2486,0;-8.034,-4.3346,0;-8.2882,-4.9944,0;-4.8376,-7.8393,0;-5.7516,-8.2449,0;-5.0918,-8.4991,0;-7.2714,-2.3551,0;-8.1854,-2.7607,0;-6.8658,-3.2691,0;-7.7798,-3.6748,0;-6.9685,-5.5028,0;-6.0545,-5.0972,0;-5.6489,-6.0112,0;-6.5629,-6.4169,0;-6.3125,.3531,0;-4.5804,.3505,0;-6.4601,-4.1832,0;
Duplicates	CHEMBL5190010_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190010_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190010_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190010_p7.sdf