CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194894_p0 (2537545)

Formula C₄₁H₅₃N₉O₃

MW 719.93

InChIKey IPENAZDANDKSIQ-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.91

logP 8.2258

PSA 114.08

MR 212.72

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.75118

PM7_Total_Energy_ev -8310.28952

PM7_Electronic_Energy_ev -102701.37118

PM7_Dipole_Debye 9.57694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 690.07

PM7_COSMO_Volue_cubic_ang 910.59

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 2.573861623734461

OPENEYE_Name 1-[5-~{tert}-butyl-2-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-3-yl]-3-[(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]urea

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5C(CCCC5C)C)NC(=O)Nc6cc(nn6c7cccc(c7)OCCN(C)C)C(C)(C)C

Canonical_SMILES CN(CCOc1cccc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1[C@H](C)CCC[C@@H]1C)C(C)(C)C)C

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)/f/h42-43H

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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-9.6694,-.632,0;-4.0595,3.4314,0;-2.079,3.0804,0;-8.7202,-.9468,0;-10.4185,-1.3023,0;-9.2617,-2.5953,0;-5.9401,-2.238,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-10.2185,-2.2873,0;-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;-4.0221,.7773,0;-3.0317,.603,0;2.6454,3.9748,0;4.2954,3.4386,0;-4.3635,1.7224,0;-2.3827,1.3739,0;2.3347,3.0188,0;3.9848,2.4826,0;.7912,3.8435,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-14.0188,-1.0393,0;-14.5592,-2.6849,0;-12.8639,-2.3301,0;-11.9138,-2.6421,0;-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;-6.7486,-.6491,0;-5.8804,.8496,0;-13.8139,-2.0181,0;-5.0166,-.6517,0;-10.9637,-2.9541,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-9.7711,-.1424,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-8.3476,-.6134,0;-10.8931,-1.1449,0;-9.1578,-3.0843,0;-5.4643,-2.0842,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;2.6289,4.4745,0;2.1503,4.0449,0;4.7371,3.2043,0;4.6025,3.8332,0;-4.6847,2.1056,0;-2.061,.991,0;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;-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;-13.5294,-.9369,0;-14.5082,-1.1417,0;-14.1212,-.5499,0;-14.8926,-2.3123,0;-14.2258,-3.0575,0;-14.9318,-3.0183,0;-12.7079,-1.855,0;-13.0199,-2.8051,0;-12.0698,-3.1171,0;-11.7578,-2.167,0;-7.1813,-.3984,0;-6.313,1.1003,0;

Duplicates CHEMBL5194894_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p0.sdf

Formula	C₄₁H₅₃N₉O₃
MW	719.93
InChIKey	IPENAZDANDKSIQ-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.91
logP	8.2258
PSA	114.08
MR	212.72
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.75118
PM7_Total_Energy_ev	-8310.28952
PM7_Electronic_Energy_ev	-102701.37118
PM7_Dipole_Debye	9.57694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	690.07
PM7_COSMO_Volue_cubic_ang	910.59
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	2.573861623734461
OPENEYE_Name	1-[5-~{tert}-butyl-2-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-3-yl]-3-[(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]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5C(CCCC5C)C)NC(=O)Nc6cc(nn6c7cccc(c7)OCCN(C)C)C(C)(C)C
Canonical_SMILES	CN(CCOc1cccc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1[C@H](C)CCC[C@@H]1C)C(C)(C)C)C
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)/f/h42-43H
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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-9.6694,-.632,0;-4.0595,3.4314,0;-2.079,3.0804,0;-8.7202,-.9468,0;-10.4185,-1.3023,0;-9.2617,-2.5953,0;-5.9401,-2.238,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-10.2185,-2.2873,0;-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;-4.0221,.7773,0;-3.0317,.603,0;2.6454,3.9748,0;4.2954,3.4386,0;-4.3635,1.7224,0;-2.3827,1.3739,0;2.3347,3.0188,0;3.9848,2.4826,0;.7912,3.8435,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-14.0188,-1.0393,0;-14.5592,-2.6849,0;-12.8639,-2.3301,0;-11.9138,-2.6421,0;-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;-6.7486,-.6491,0;-5.8804,.8496,0;-13.8139,-2.0181,0;-5.0166,-.6517,0;-10.9637,-2.9541,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-9.7711,-.1424,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-8.3476,-.6134,0;-10.8931,-1.1449,0;-9.1578,-3.0843,0;-5.4643,-2.0842,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;2.6289,4.4745,0;2.1503,4.0449,0;4.7371,3.2043,0;4.6025,3.8332,0;-4.6847,2.1056,0;-2.061,.991,0;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;-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;-13.5294,-.9369,0;-14.5082,-1.1417,0;-14.1212,-.5499,0;-14.8926,-2.3123,0;-14.2258,-3.0575,0;-14.9318,-3.0183,0;-12.7079,-1.855,0;-13.0199,-2.8051,0;-12.0698,-3.1171,0;-11.7578,-2.167,0;-7.1813,-.3984,0;-6.313,1.1003,0;
Duplicates	CHEMBL5194894_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194894_p0.sdf