CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186620_p7 (2528477)

Formula C₄₀H₅₅N₁₂O₂

MW 735.95

InChIKey UFPGZZSQHJAWBE-JOIWNJDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 116

Rotat_Bonds 12

Unbranched_Chain 2

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 5.71

logP 6.4308

PSA 127.11

MR 222.464

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 271.92019

PM7_Total_Energy_ev -8470.11116

PM7_Electronic_Energy_ev -100435.11294

PM7_Dipole_Debye 39.8403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -4.168

PM7_COSMO_Area_square_ang 758.89

PM7_COSMO_Volue_cubic_ang 913.49

PM7_Electron_Affinity_ev 4.168

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 5.367

PM7_Global_Hardness_ev 2.6835

PM7_Global_Softness_ev 0.3726476616359232

PM7_Chemical_Potential_ev -6.8515

PM7_Electronigativity_ev 6.8515

PM7_Back_Donation_Energy_ev -0.670875

PM7_Electrophilicity_ev 8.746609325507732

OPENEYE_Name 1-[5-~{tert}-butyl-2-[1-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(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]urea

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+]8CCN(CC8)C)C(C)(C)C

Canonical_SMILES CN1CC[NH+](CC1)CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C

InChI 1/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/p+1/fC40H55N12O2/h42-43,48H/q+1

InChI_3D 1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/p+1/t28-,33-,34+/m0/s1

AuxInfo 1/1/N:33,34,35,36,37,1,2,20,21,24,3,4,16,22,23,15,25,26,27,28,29,39,38,5,6,7,17,32,10,18,8,9,30,31,11,13,12,19,14,40,41,52,51,43,44,42,49,50,45,48,47,46,53,54/E:(2,3,4)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;;;s26;s27;s8s22;s9s23;s24;s32;;;;;;s38;s11s34s35s36;d6;d11;d13;d14s43;s7s38s41;s10s12s42;s13s14s17;s14s25s32;s26s27s37;s28s29s39;s12s19;s19s30;d19;s18s31;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s51;s52;s50;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-5.9401,-2.238,0;-8.8212,-.9739,0;-9.3245,-2.5112,0;-3.721,2.4887,0;-2.7305,2.3144,0;-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;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.3347,3.0188,0;-13.7682,-4.8176,0;-15.2397,-3.8988,0;-13.2358,-3.965,0;-14.7073,-3.0462,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-15.2971,-5.6285,0;-11.086,-2.2295,0;-12.0376,-2.537,0;-5.223,-4.6037,0;-9.8215,-.9674,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-10.1345,-1.922,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-14.7675,-4.7803,0;-13.7028,-3.0752,0;-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;-5.4643,-2.0842,0;-8.5259,-.5704,0;-9.3254,-3.0112,0;.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;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-13.8729,-5.3065,0;-13.3047,-5.0052,0;-15.6117,-3.5647,0;-15.633,-4.2075,0;-12.8648,-4.3002,0;-12.8407,-3.6586,0;-14.6054,-2.5567,0;-15.1713,-2.86,0;-4.6847,2.1056,0;-2.061,.991,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-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;-15.7212,-5.3637,0;-14.873,-5.8933,0;-15.5619,-6.0526,0;-10.9323,-2.7053,0;-11.2398,-1.7538,0;-12.1913,-2.0613,0;-11.8838,-3.0128,0;-7.1813,-.3984,0;-6.313,1.1003,0;-13.7735,-2.5802,0;

Duplicates CHEMBL5186620_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p7.sdf

Formula	C₄₀H₅₅N₁₂O₂
MW	735.95
InChIKey	UFPGZZSQHJAWBE-JOIWNJDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	116
Rotat_Bonds	12
Unbranched_Chain	2
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	5.71
logP	6.4308
PSA	127.11
MR	222.464
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	271.92019
PM7_Total_Energy_ev	-8470.11116
PM7_Electronic_Energy_ev	-100435.11294
PM7_Dipole_Debye	39.8403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-4.168
PM7_COSMO_Area_square_ang	758.89
PM7_COSMO_Volue_cubic_ang	913.49
PM7_Electron_Affinity_ev	4.168
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	5.367
PM7_Global_Hardness_ev	2.6835
PM7_Global_Softness_ev	0.3726476616359232
PM7_Chemical_Potential_ev	-6.8515
PM7_Electronigativity_ev	6.8515
PM7_Back_Donation_Energy_ev	-0.670875
PM7_Electrophilicity_ev	8.746609325507732
OPENEYE_Name	1-[5-~{tert}-butyl-2-[1-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(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]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+]8CCN(CC8)C)C(C)(C)C
Canonical_SMILES	CN1CC[NH+](CC1)CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C
InChI	1/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/p+1/fC40H55N12O2/h42-43,48H/q+1
InChI_3D	1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/p+1/t28-,33-,34+/m0/s1
AuxInfo	1/1/N:33,34,35,36,37,1,2,20,21,24,3,4,16,22,23,15,25,26,27,28,29,39,38,5,6,7,17,32,10,18,8,9,30,31,11,13,12,19,14,40,41,52,51,43,44,42,49,50,45,48,47,46,53,54/E:(2,3,4)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;;;s26;s27;s8s22;s9s23;s24;s32;;;;;;s38;s11s34s35s36;d6;d11;d13;d14s43;s7s38s41;s10s12s42;s13s14s17;s14s25s32;s26s27s37;s28s29s39;s12s19;s19s30;d19;s18s31;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s51;s52;s50;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-5.9401,-2.238,0;-8.8212,-.9739,0;-9.3245,-2.5112,0;-3.721,2.4887,0;-2.7305,2.3144,0;-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;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.3347,3.0188,0;-13.7682,-4.8176,0;-15.2397,-3.8988,0;-13.2358,-3.965,0;-14.7073,-3.0462,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-15.2971,-5.6285,0;-11.086,-2.2295,0;-12.0376,-2.537,0;-5.223,-4.6037,0;-9.8215,-.9674,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-10.1345,-1.922,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-14.7675,-4.7803,0;-13.7028,-3.0752,0;-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;-5.4643,-2.0842,0;-8.5259,-.5704,0;-9.3254,-3.0112,0;.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;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-13.8729,-5.3065,0;-13.3047,-5.0052,0;-15.6117,-3.5647,0;-15.633,-4.2075,0;-12.8648,-4.3002,0;-12.8407,-3.6586,0;-14.6054,-2.5567,0;-15.1713,-2.86,0;-4.6847,2.1056,0;-2.061,.991,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-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;-15.7212,-5.3637,0;-14.873,-5.8933,0;-15.5619,-6.0526,0;-10.9323,-2.7053,0;-11.2398,-1.7538,0;-12.1913,-2.0613,0;-11.8838,-3.0128,0;-7.1813,-.3984,0;-6.313,1.1003,0;-13.7735,-2.5802,0;
Duplicates	CHEMBL5186620_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p7.sdf