CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195134 (2537811)

Formula C₃₉H₄₃N₇O₄

MW 673.81

InChIKey BMQTXBOOZRGOSZ-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.47

logP 7.654

PSA 122.12

MR 201.437

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.45572

PM7_Total_Energy_ev -7853.02807

PM7_Electronic_Energy_ev -93567.88216

PM7_Dipole_Debye 7.30307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 606.73

PM7_COSMO_Volue_cubic_ang 815.32

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.7946151546659737

OPENEYE_Name (2~{S})-2-[8-[(2~{R})-2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1~{H}-isoquinolin-6-yl]-7-(4,4-dimethyl-1-piperidyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-~{tert}-butoxy-acetic acid

SMILES c1ccc2c(c1)c3c(o2)c(ncn3)N4Cc5ccc(cc5CC4)c6c7ncnn7c(c(c6N8CCC(CC8)(C)C)C(C(=O)O)OC(C)(C)C)C

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc3c(c2)CCN(C3)c2ncnc3c2oc2c3cccc2)c2n(c1C)ncn2)OC(C)(C)C

InChI 1/C39H43N7O4/c1-23-29(33(37(47)48)50-38(2,3)4)32(44-17-14-39(5,6)15-18-44)30(35-42-22-43-46(23)35)25-11-12-26-20-45(16-13-24(26)19-25)36-34-31(40-21-41-36)27-9-7-8-10-28(27)49-34/h7-12,19,21-22,33H,13-18,20H2,1-6H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H43N7O4/c1-23-29(33(37(47)48)50-38(2,3)4)32(44-17-14-39(5,6)15-18-44)30(35-42-22-43-46(23)35)25-11-12-26-20-45(16-13-24(26)19-25)36-34-31(40-21-41-36)27-9-7-8-10-28(27)49-34/h7-12,19,21-22,33H,13-18,20H2,1-6H3,(H,47,48)/t33-/m0/s1

AuxInfo 1/1/N:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,25,8,9,22,13,11,12,10,15,20,19,14,21,38,16,18,17,23,39,31,40,41,42,43,46,45,44,47,49,48,50/E:(2,3,4)(5,6)(14,15)(17,18)(47,48)/F:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,25,8,9,22,13,11,12,10,15,20,19,14,21,38,16,18,17,23,39,31,40,41,42,43,46,45,44,49,47,48,50/E:(2,3,4)(5,6)(14,15)(17,18)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;d3;s4d7;s5;s7d12;s10;d6s10;d14;s16;;s11s18;;d19s20;d20;;s13;s12;;;s24;s26;s27;s26s27;s22;s31;s31;;;;s20s23;s35s36s37;d8s14;s8d17;s9d18;d9;s18s22s43;s17s25s28;s21s29s30;d23;s15s16;s23;s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s49;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-3.8334,5.1275,0;-3.5167,4.1697,0;-.6715,.7607,0;-5.4901,4.5908,0;-4.6369,-.9329,0;-3.3736,8.7028,0;-1.9803,-.4068,0;-4.8201,5.3381,0;-4.1968,3.4245,0;-5.1826,3.6392,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6908,7.7434,0;-5.362,7.0021,0;-6.6536,8.1624,0;-6.3416,7.2062,0;-5.9859,8.9145,0;-7.4287,9.3452,0;-5.8577,2.897,0;-3.8861,2.4675,0;-7.8723,4.1969,0;-9.1647,5.3544,0;-5.5536,1.9358,0;-7.2017,4.9456,0;-8.4941,6.1032,0;-8.8504,4.405,0;-6.5287,10.5781,0;-10.5825,4.1553,0;-8.9086,2.656,0;-10.5696,8.9778,0;-9.7944,7.7949,0;-9.3867,9.7529,0;-7.6326,8.3662,0;-9.5906,8.7739,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-3.6837,7.7446,0;-4.1891,9.2936,0;-5.0032,8.7009,0;-4.568,1.721,0;-7.5091,5.9026,0;-6.4789,9.6582,0;-2.4768,1.1478,0;-8.1746,10.0113,0;-8.6116,8.5701,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-3.4996,5.4998,0;-3.0277,4.0653,0;-.5139,1.2352,0;-5.9792,4.6946,0;-4.9736,-1.3026,0;-2.8983,8.8579,0;-6.3007,2.6653,0;-6.1632,3.2928,0;-3.444,2.7011,0;-3.5802,2.072,0;-8.0593,3.7331,0;-7.4478,3.9326,0;-9.4739,5.7473,0;-9.6051,5.1177,0;-5.574,1.4362,0;-6.0492,1.8696,0;-6.8936,4.5518,0;-6.7599,5.1798,0;-8.3098,6.568,0;-8.9193,6.3662,0;-6.0534,10.7332,0;-7.0041,10.423,0;-6.6838,11.0535,0;-10.6539,4.6501,0;-10.5111,3.6604,0;-11.0774,4.0839,0;-9.4083,2.6726,0;-8.4089,2.6394,0;-8.9252,2.1563,0;-10.4676,9.4673,0;-10.6715,8.4883,0;-11.0591,9.0797,0;-10.2839,7.8969,0;-9.3049,7.693,0;-9.8964,7.3054,0;-8.8972,9.651,0;-9.8762,9.8549,0;-9.2848,10.2424,0;-7.7345,7.8767,0;-8.0727,10.5008,0;

Duplicates CHEMBL5195134

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195134.sdf

Formula	C₃₉H₄₃N₇O₄
MW	673.81
InChIKey	BMQTXBOOZRGOSZ-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.47
logP	7.654
PSA	122.12
MR	201.437
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.45572
PM7_Total_Energy_ev	-7853.02807
PM7_Electronic_Energy_ev	-93567.88216
PM7_Dipole_Debye	7.30307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	606.73
PM7_COSMO_Volue_cubic_ang	815.32
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.7946151546659737
OPENEYE_Name	(2~{S})-2-[8-[(2~{R})-2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1~{H}-isoquinolin-6-yl]-7-(4,4-dimethyl-1-piperidyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-~{tert}-butoxy-acetic acid
SMILES	c1ccc2c(c1)c3c(o2)c(ncn3)N4Cc5ccc(cc5CC4)c6c7ncnn7c(c(c6N8CCC(CC8)(C)C)C(C(=O)O)OC(C)(C)C)C
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc3c(c2)CCN(C3)c2ncnc3c2oc2c3cccc2)c2n(c1C)ncn2)OC(C)(C)C
InChI	1/C39H43N7O4/c1-23-29(33(37(47)48)50-38(2,3)4)32(44-17-14-39(5,6)15-18-44)30(35-42-22-43-46(23)35)25-11-12-26-20-45(16-13-24(26)19-25)36-34-31(40-21-41-36)27-9-7-8-10-28(27)49-34/h7-12,19,21-22,33H,13-18,20H2,1-6H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H43N7O4/c1-23-29(33(37(47)48)50-38(2,3)4)32(44-17-14-39(5,6)15-18-44)30(35-42-22-43-46(23)35)25-11-12-26-20-45(16-13-24(26)19-25)36-34-31(40-21-41-36)27-9-7-8-10-28(27)49-34/h7-12,19,21-22,33H,13-18,20H2,1-6H3,(H,47,48)/t33-/m0/s1
AuxInfo	1/1/N:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,25,8,9,22,13,11,12,10,15,20,19,14,21,38,16,18,17,23,39,31,40,41,42,43,46,45,44,47,49,48,50/E:(2,3,4)(5,6)(14,15)(17,18)(47,48)/F:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,25,8,9,22,13,11,12,10,15,20,19,14,21,38,16,18,17,23,39,31,40,41,42,43,46,45,44,49,47,48,50/E:(2,3,4)(5,6)(14,15)(17,18)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;d3;s4d7;s5;s7d12;s10;d6s10;d14;s16;;s11s18;;d19s20;d20;;s13;s12;;;s24;s26;s27;s26s27;s22;s31;s31;;;;s20s23;s35s36s37;d8s14;s8d17;s9d18;d9;s18s22s43;s17s25s28;s21s29s30;d23;s15s16;s23;s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s49;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-3.8334,5.1275,0;-3.5167,4.1697,0;-.6715,.7607,0;-5.4901,4.5908,0;-4.6369,-.9329,0;-3.3736,8.7028,0;-1.9803,-.4068,0;-4.8201,5.3381,0;-4.1968,3.4245,0;-5.1826,3.6392,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6908,7.7434,0;-5.362,7.0021,0;-6.6536,8.1624,0;-6.3416,7.2062,0;-5.9859,8.9145,0;-7.4287,9.3452,0;-5.8577,2.897,0;-3.8861,2.4675,0;-7.8723,4.1969,0;-9.1647,5.3544,0;-5.5536,1.9358,0;-7.2017,4.9456,0;-8.4941,6.1032,0;-8.8504,4.405,0;-6.5287,10.5781,0;-10.5825,4.1553,0;-8.9086,2.656,0;-10.5696,8.9778,0;-9.7944,7.7949,0;-9.3867,9.7529,0;-7.6326,8.3662,0;-9.5906,8.7739,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-3.6837,7.7446,0;-4.1891,9.2936,0;-5.0032,8.7009,0;-4.568,1.721,0;-7.5091,5.9026,0;-6.4789,9.6582,0;-2.4768,1.1478,0;-8.1746,10.0113,0;-8.6116,8.5701,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-3.4996,5.4998,0;-3.0277,4.0653,0;-.5139,1.2352,0;-5.9792,4.6946,0;-4.9736,-1.3026,0;-2.8983,8.8579,0;-6.3007,2.6653,0;-6.1632,3.2928,0;-3.444,2.7011,0;-3.5802,2.072,0;-8.0593,3.7331,0;-7.4478,3.9326,0;-9.4739,5.7473,0;-9.6051,5.1177,0;-5.574,1.4362,0;-6.0492,1.8696,0;-6.8936,4.5518,0;-6.7599,5.1798,0;-8.3098,6.568,0;-8.9193,6.3662,0;-6.0534,10.7332,0;-7.0041,10.423,0;-6.6838,11.0535,0;-10.6539,4.6501,0;-10.5111,3.6604,0;-11.0774,4.0839,0;-9.4083,2.6726,0;-8.4089,2.6394,0;-8.9252,2.1563,0;-10.4676,9.4673,0;-10.6715,8.4883,0;-11.0591,9.0797,0;-10.2839,7.8969,0;-9.3049,7.693,0;-9.8964,7.3054,0;-8.8972,9.651,0;-9.8762,9.8549,0;-9.2848,10.2424,0;-7.7345,7.8767,0;-8.0727,10.5008,0;
Duplicates	CHEMBL5195134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195134.sdf