CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192167_s0_p0 (2534532)

Formula C₃₀H₃₃N₇O₃

MW 539.64

InChIKey GFUZZGUULWEEMA-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.58

logP 3.67578

PSA 115.64

MR 157.608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.72189

PM7_Total_Energy_ev -6316.97037

PM7_Electronic_Energy_ev -58353.02854

PM7_Dipole_Debye 5.58214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 561.72

PM7_COSMO_Volue_cubic_ang 644.98

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 3.128109477124183

OPENEYE_Name 4-[2-[4-[4-[(4~{a}~{S},7~{a}~{S})-2,3,4~{a},5,7,7~{a}-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-piperidyl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)N5CC6C(C5)OCCO6

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)N1C[C@H]2[C@H](C1)OCCO2

InChI 1/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/f/h32,34H

InChI_3D 1S/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/t27-,28-/m0/s1

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,19,20,1,11,30,21,22,25,26,23,24,12,13,15,14,27,16,28,29,18,17,31,37,32,36,33,34,35,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)(19,20)(27,28)(39,40)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;s19;s20;;;;s25;s19s20;s23;s24s28;s1;t1;s11d17;d16s17;s14s21s22;s23s24s27;s15s17;s18s30;d18;s25s28;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s36;s37;/rC:11.9532,3.8706,0;11.1006,-1.0692,0;12.8104,-1.3638,0;11.2713,-.0786,0;12.9811,-.3732,0;8.2823,-2.0905,0;7.1684,-3.4207,0;9.0529,-2.7358,0;7.9391,-4.066,0;12.4716,-3.3299,0;12.3009,-4.3204,0;11.8711,-1.7068,0;12.2124,.2744,0;7.3439,-2.4362,0;8.8853,-3.7269,0;11.7013,-2.6923,0;10.5913,-4.0259,0;12.3822,1.2599,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1334,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;5.0358,-.5035,0;1.736,0,0;1.736,-1.0071,0;11.7834,2.8852,0;12.123,4.8561,0;11.3599,-4.6733,0;10.762,-3.0354,0;6.5772,-1.7942,0;3.2858,-.5036,0;9.652,-4.3689,0;11.6136,1.8997,0;13.3205,1.6056,0;.868,.5079,0;.868,-1.5037,0;10.6317,-1.2428,0;13.1942,-1.6843,0;10.8861,.2401,0;13.4508,-.2017,0;8.3679,-1.5978,0;6.6985,-3.5915,0;9.5221,-2.5629,0;7.8513,-4.5583,0;12.9405,-3.1564,0;12.6861,-4.6392,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2155,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.948,-.0113,0;1.3023,-.2487,0;1.7873,-1.5045,0;12.2762,2.8003,0;11.2907,2.9701,0;9.5656,-4.8614,0;11.1445,1.7268,0;

Duplicates CHEMBL5192167_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p0.sdf

Formula	C₃₀H₃₃N₇O₃
MW	539.64
InChIKey	GFUZZGUULWEEMA-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.58
logP	3.67578
PSA	115.64
MR	157.608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.72189
PM7_Total_Energy_ev	-6316.97037
PM7_Electronic_Energy_ev	-58353.02854
PM7_Dipole_Debye	5.58214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	561.72
PM7_COSMO_Volue_cubic_ang	644.98
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	3.128109477124183
OPENEYE_Name	4-[2-[4-[4-[(4~{a}~{S},7~{a}~{S})-2,3,4~{a},5,7,7~{a}-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-piperidyl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)N5CC6C(C5)OCCO6
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)N1C[C@H]2[C@H](C1)OCCO2
InChI	1/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/f/h32,34H
InChI_3D	1S/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/t27-,28-/m0/s1
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,19,20,1,11,30,21,22,25,26,23,24,12,13,15,14,27,16,28,29,18,17,31,37,32,36,33,34,35,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)(19,20)(27,28)(39,40)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;s19;s20;;;;s25;s19s20;s23;s24s28;s1;t1;s11d17;d16s17;s14s21s22;s23s24s27;s15s17;s18s30;d18;s25s28;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s36;s37;/rC:11.9532,3.8706,0;11.1006,-1.0692,0;12.8104,-1.3638,0;11.2713,-.0786,0;12.9811,-.3732,0;8.2823,-2.0905,0;7.1684,-3.4207,0;9.0529,-2.7358,0;7.9391,-4.066,0;12.4716,-3.3299,0;12.3009,-4.3204,0;11.8711,-1.7068,0;12.2124,.2744,0;7.3439,-2.4362,0;8.8853,-3.7269,0;11.7013,-2.6923,0;10.5913,-4.0259,0;12.3822,1.2599,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1334,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;5.0358,-.5035,0;1.736,0,0;1.736,-1.0071,0;11.7834,2.8852,0;12.123,4.8561,0;11.3599,-4.6733,0;10.762,-3.0354,0;6.5772,-1.7942,0;3.2858,-.5036,0;9.652,-4.3689,0;11.6136,1.8997,0;13.3205,1.6056,0;.868,.5079,0;.868,-1.5037,0;10.6317,-1.2428,0;13.1942,-1.6843,0;10.8861,.2401,0;13.4508,-.2017,0;8.3679,-1.5978,0;6.6985,-3.5915,0;9.5221,-2.5629,0;7.8513,-4.5583,0;12.9405,-3.1564,0;12.6861,-4.6392,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2155,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.948,-.0113,0;1.3023,-.2487,0;1.7873,-1.5045,0;12.2762,2.8003,0;11.2907,2.9701,0;9.5656,-4.8614,0;11.1445,1.7268,0;
Duplicates	CHEMBL5192167_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p0.sdf