CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185806_p7 (2527608)

Formula C₄₁H₅₃N₁₀O₂

MW 717.94

InChIKey ZVXYBSOXXHRGQE-XMVIWGQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 53

Number_Rings 8

Number_Bonds 113

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.58

logP 7.3458

PSA 109.29

MR 220.769

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.97938

PM7_Total_Energy_ev -8194.85388

PM7_Electronic_Energy_ev -96787.31468

PM7_Dipole_Debye 32.38846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 740.27

PM7_COSMO_Volue_cubic_ang 893.73

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 5.774

PM7_Global_Hardness_ev 2.887

PM7_Global_Softness_ev 0.3463803255975061

PM7_Chemical_Potential_ev -6.785

PM7_Electronigativity_ev 6.785

PM7_Back_Donation_Energy_ev -0.72175

PM7_Electrophilicity_ev 7.973021302390024

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

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5)NC(=O)Nc6cc(nn6c7ccc(cc7)C[NH+]8CCN(CC8)C)C(C)(C)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCCC1)C(C)(C)C

InChI 1/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/p+1/fC41H53N10O2/h42-43,48H/q+1

InChI_3D 1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/p+1/t34-,35+/m0/s1

AuxInfo 1/1/N:36,37,38,39,23,1,2,24,25,3,4,5,6,7,8,19,26,27,18,28,29,30,31,32,33,9,40,20,12,13,21,10,11,34,35,14,16,15,22,17,41,51,50,43,44,42,48,49,47,46,45,52,53/E:(1,2,3)(8,9)(12,13)(14,15)(20,21)(22,23)(24,25)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9;;;s16;d18;;s19d20;;;s23;s23;;s26;s24;s25;;;s30;s31;s10s26;s11s27;;;;;s12;s14s36s37s38;d14;d16;d17s43;s13s15s42;s16s17s20;s17s28s29;s30s31s39;s32s33s40;s15s22;s22s34;d22;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s50;s51;s49;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-9.6811,-.6305,0;-10.2201,-2.2796,0;-8.7257,-.9427,0;-9.2646,-2.5919,0;-5.9401,-2.238,0;-3.721,2.4887,0;-2.7305,2.3144,0;-10.4235,-1.3005,0;-8.5125,-1.925,0;-6.2518,-3.1881,0;-6.7501,-1.6491,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8819,-.1504,0;3.6242,4.1798,0;4.2954,3.4386,0;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;3.9848,2.4826,0;2.3347,3.0188,0;-13.0971,1.2963,0;-14.5716,.3823,0;-12.5676,.442,0;-14.0421,-.4719,0;-4.3635,1.7224,0;-2.3827,1.3739,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-14.6234,2.1122,0;-11.374,-.9899,0;-5.223,-4.6037,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-14.0965,1.2623,0;-13.0375,-.4463,0;-6.7486,-.6491,0;-5.8804,.8496,0;-5.0166,-.6517,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-9.785,-.1414,0;-10.5927,-2.613,0;-8.3545,-.6077,0;-9.1629,-3.0814,0;-5.4643,-2.0842,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.4373,4.6436,0;4.0479,4.4452,0;4.6025,3.8332,0;4.7371,3.2043,0;2.1503,4.0449,0;2.6289,4.4745,0;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.4801,2.414,0;4.0042,1.983,0;2.0253,2.626,0;1.8937,3.2544,0;-13.2002,1.7856,0;-12.633,1.4824,0;-14.9447,.0495,0;-14.964,.6923,0;-12.1954,.776,0;-12.1735,.1343,0;-13.9418,-.9618,0;-14.5067,-.6567,0;-4.6847,2.1056,0;-2.061,.991,0;-4.708,-3.6114,0;-4.1201,-4.4203,0;-4.0096,-3.7219,0;-5.738,-5.5961,0;-6.3259,-4.7871,0;-6.4364,-5.4856,0;-4.2307,-5.1187,0;-5.0396,-5.7066,0;-4.3412,-5.8171,0;-15.0484,1.8488,0;-14.1984,2.3757,0;-14.8868,2.5372,0;-11.5293,-1.4652,0;-11.2187,-.5146,0;-7.1813,-.3984,0;-6.313,1.1003,0;-13.1098,-.9411,0;

Duplicates CHEMBL5185806_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p7.sdf

Formula	C₄₁H₅₃N₁₀O₂
MW	717.94
InChIKey	ZVXYBSOXXHRGQE-XMVIWGQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	53
Number_Rings	8
Number_Bonds	113
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.58
logP	7.3458
PSA	109.29
MR	220.769
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.97938
PM7_Total_Energy_ev	-8194.85388
PM7_Electronic_Energy_ev	-96787.31468
PM7_Dipole_Debye	32.38846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	740.27
PM7_COSMO_Volue_cubic_ang	893.73
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	5.774
PM7_Global_Hardness_ev	2.887
PM7_Global_Softness_ev	0.3463803255975061
PM7_Chemical_Potential_ev	-6.785
PM7_Electronigativity_ev	6.785
PM7_Back_Donation_Energy_ev	-0.72175
PM7_Electrophilicity_ev	7.973021302390024
OPENEYE_Name	1-[5-~{tert}-butyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-(1-piperidyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5)NC(=O)Nc6cc(nn6c7ccc(cc7)C[NH+]8CCN(CC8)C)C(C)(C)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCCC1)C(C)(C)C
InChI	1/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/p+1/fC41H53N10O2/h42-43,48H/q+1
InChI_3D	1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/p+1/t34-,35+/m0/s1
AuxInfo	1/1/N:36,37,38,39,23,1,2,24,25,3,4,5,6,7,8,19,26,27,18,28,29,30,31,32,33,9,40,20,12,13,21,10,11,34,35,14,16,15,22,17,41,51,50,43,44,42,48,49,47,46,45,52,53/E:(1,2,3)(8,9)(12,13)(14,15)(20,21)(22,23)(24,25)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9;;;s16;d18;;s19d20;;;s23;s23;;s26;s24;s25;;;s30;s31;s10s26;s11s27;;;;;s12;s14s36s37s38;d14;d16;d17s43;s13s15s42;s16s17s20;s17s28s29;s30s31s39;s32s33s40;s15s22;s22s34;d22;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s50;s51;s49;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-9.6811,-.6305,0;-10.2201,-2.2796,0;-8.7257,-.9427,0;-9.2646,-2.5919,0;-5.9401,-2.238,0;-3.721,2.4887,0;-2.7305,2.3144,0;-10.4235,-1.3005,0;-8.5125,-1.925,0;-6.2518,-3.1881,0;-6.7501,-1.6491,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8819,-.1504,0;3.6242,4.1798,0;4.2954,3.4386,0;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;3.9848,2.4826,0;2.3347,3.0188,0;-13.0971,1.2963,0;-14.5716,.3823,0;-12.5676,.442,0;-14.0421,-.4719,0;-4.3635,1.7224,0;-2.3827,1.3739,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-14.6234,2.1122,0;-11.374,-.9899,0;-5.223,-4.6037,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-14.0965,1.2623,0;-13.0375,-.4463,0;-6.7486,-.6491,0;-5.8804,.8496,0;-5.0166,-.6517,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-9.785,-.1414,0;-10.5927,-2.613,0;-8.3545,-.6077,0;-9.1629,-3.0814,0;-5.4643,-2.0842,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.4373,4.6436,0;4.0479,4.4452,0;4.6025,3.8332,0;4.7371,3.2043,0;2.1503,4.0449,0;2.6289,4.4745,0;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.4801,2.414,0;4.0042,1.983,0;2.0253,2.626,0;1.8937,3.2544,0;-13.2002,1.7856,0;-12.633,1.4824,0;-14.9447,.0495,0;-14.964,.6923,0;-12.1954,.776,0;-12.1735,.1343,0;-13.9418,-.9618,0;-14.5067,-.6567,0;-4.6847,2.1056,0;-2.061,.991,0;-4.708,-3.6114,0;-4.1201,-4.4203,0;-4.0096,-3.7219,0;-5.738,-5.5961,0;-6.3259,-4.7871,0;-6.4364,-5.4856,0;-4.2307,-5.1187,0;-5.0396,-5.7066,0;-4.3412,-5.8171,0;-15.0484,1.8488,0;-14.1984,2.3757,0;-14.8868,2.5372,0;-11.5293,-1.4652,0;-11.2187,-.5146,0;-7.1813,-.3984,0;-6.313,1.1003,0;-13.1098,-.9411,0;
Duplicates	CHEMBL5185806_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p7.sdf