CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195715 (2538447)

Formula C₃₂H₄₈N₄O₂

MW 520.76

InChIKey ISWASSOYCZSSNY-UYLYIRGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.09

logP 6.0818

PSA 81.34

MR 157.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.4116

PM7_Total_Energy_ev -5915.19164

PM7_Electronic_Energy_ev -64226.78384

PM7_Dipole_Debye 2.15773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 524.37

PM7_COSMO_Volue_cubic_ang 672.67

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.294035064059339

OPENEYE_Name (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},9~{S},10~{S})-17-amino-1,5,14,14-tetramethyl-16,18-diazapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{15,20}]henicosa-12,15,17,19-tetraen-6-yl]-1-morpholino-pentan-1-one

SMILES c1c2c(nc(n1)N)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)N6CCOCC6)C)(C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnc(nc1C2(C)C)N)CCC(=O)N1CCOCC1

InChI 1/C32H48N4O2/c1-20(6-11-27(37)36-14-16-38-17-15-36)23-8-9-24-22-7-10-26-30(2,3)28-21(19-34-29(33)35-28)18-32(26,5)25(22)12-13-31(23,24)4/h10,19-20,22-25H,6-9,11-18H2,1-5H3,(H2,33,34,35)/f/h33H2

InChI_3D 1S/C32H48N4O2/c1-20(6-11-27(37)36-14-16-38-17-15-36)23-8-9-24-22-7-10-26-30(2,3)28-21(19-34-29(33)35-28)18-32(26,5)25(22)12-13-31(23,24)4/h10,19-20,22-25H,6-9,11-18H2,1-5H3,(H2,33,34,35)/t20-,22+,23-,24+,25+,31-,32-/m1/s1

AuxInfo 1/1/N:29,25,26,28,27,31,9,12,10,5,30,11,13,14,15,16,17,8,1,32,2,18,21,20,19,6,7,3,4,22,24,23,36,33,34,35,37,38/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;d5;;s2;s5;;;s10;s11;;;s14;s15;s9;s11s18;s10s18;s12;s3s6;s6s8s19;s13s20s21;s22;s22;s23;s24;;s7;s30;s21s29s31;s1d4;d3s4;s7s14s15;s4;d7;s16s17;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;s36;/rC:.7773,-9.2948,0;1.7719,-9.1902,0;2.3597,-9.9992,0;.9584,-11.0173,0;4.7554,-8.8766,0;3.7609,-8.9812,0;.8675,-2.2475,0;2.1786,-8.2767,0;5.1622,-7.9631,0;5.9322,-5.9315,0;2.9921,-6.4496,0;5.9322,-4.9315,0;3.3988,-5.536,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.5744,-7.1541,0;3.5799,-7.2586,0;4.9811,-6.2405,0;4.9811,-4.6225,0;3.3542,-9.8947,0;3.1731,-8.1722,0;4.3933,-5.4315,0;4.3245,-10.1366,0;3.2321,-11.6405,0;2.7664,-9.0857,0;3.9866,-6.3451,0;3.9656,-2.8815,0;1.7335,-2.7475,0;2.5996,-3.2475,0;3.4656,-3.7475,0;.3706,-10.2083,0;1.9529,-10.9128,0;.8675,-.4975,0;.5517,-11.9309,0;.0015,-2.7475,0;.8675,1.5129,0;.4835,-8.8902,0;5.0493,-9.2811,0;1.6935,-8.1557,0;2.2135,-7.7779,0;5.5095,-7.6034,0;5.5767,-8.2427,0;6.4294,-5.8793,0;6.0361,-6.4206,0;2.6447,-6.8093,0;2.5776,-6.17,0;6.0361,-4.4424,0;6.4294,-4.9838,0;2.9137,-5.4151,0;3.4337,-5.0373,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.371,-7.6109,0;3.8738,-7.6631,0;5.3157,-6.6121,0;5.1845,-4.1657,0;4.4454,-9.6515,0;4.2035,-10.6218,0;4.8096,-10.2576,0;3.7309,-11.6753,0;2.7333,-11.6056,0;3.1972,-12.1392,0;3.2232,-9.2891,0;2.3096,-8.8823,0;2.563,-9.5425,0;3.5298,-6.1417,0;4.4434,-6.5484,0;3.7832,-6.8018,0;3.5326,-2.6315,0;4.3986,-3.1315,0;4.2156,-2.4485,0;1.9835,-2.3145,0;1.4835,-3.1805,0;2.8496,-2.8145,0;2.3496,-3.6805,0;3.2156,-4.1805,0;.0544,-11.9831,0;.8455,-12.3354,0;

Duplicates CHEMBL5195715

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195715.sdf

Formula	C₃₂H₄₈N₄O₂
MW	520.76
InChIKey	ISWASSOYCZSSNY-UYLYIRGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.09
logP	6.0818
PSA	81.34
MR	157.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.4116
PM7_Total_Energy_ev	-5915.19164
PM7_Electronic_Energy_ev	-64226.78384
PM7_Dipole_Debye	2.15773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	524.37
PM7_COSMO_Volue_cubic_ang	672.67
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.294035064059339
OPENEYE_Name	(4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},9~{S},10~{S})-17-amino-1,5,14,14-tetramethyl-16,18-diazapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{15,20}]henicosa-12,15,17,19-tetraen-6-yl]-1-morpholino-pentan-1-one
SMILES	c1c2c(nc(n1)N)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)N6CCOCC6)C)(C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnc(nc1C2(C)C)N)CCC(=O)N1CCOCC1
InChI	1/C32H48N4O2/c1-20(6-11-27(37)36-14-16-38-17-15-36)23-8-9-24-22-7-10-26-30(2,3)28-21(19-34-29(33)35-28)18-32(26,5)25(22)12-13-31(23,24)4/h10,19-20,22-25H,6-9,11-18H2,1-5H3,(H2,33,34,35)/f/h33H2
InChI_3D	1S/C32H48N4O2/c1-20(6-11-27(37)36-14-16-38-17-15-36)23-8-9-24-22-7-10-26-30(2,3)28-21(19-34-29(33)35-28)18-32(26,5)25(22)12-13-31(23,24)4/h10,19-20,22-25H,6-9,11-18H2,1-5H3,(H2,33,34,35)/t20-,22+,23-,24+,25+,31-,32-/m1/s1
AuxInfo	1/1/N:29,25,26,28,27,31,9,12,10,5,30,11,13,14,15,16,17,8,1,32,2,18,21,20,19,6,7,3,4,22,24,23,36,33,34,35,37,38/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;d5;;s2;s5;;;s10;s11;;;s14;s15;s9;s11s18;s10s18;s12;s3s6;s6s8s19;s13s20s21;s22;s22;s23;s24;;s7;s30;s21s29s31;s1d4;d3s4;s7s14s15;s4;d7;s16s17;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;s36;/rC:.7773,-9.2948,0;1.7719,-9.1902,0;2.3597,-9.9992,0;.9584,-11.0173,0;4.7554,-8.8766,0;3.7609,-8.9812,0;.8675,-2.2475,0;2.1786,-8.2767,0;5.1622,-7.9631,0;5.9322,-5.9315,0;2.9921,-6.4496,0;5.9322,-4.9315,0;3.3988,-5.536,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.5744,-7.1541,0;3.5799,-7.2586,0;4.9811,-6.2405,0;4.9811,-4.6225,0;3.3542,-9.8947,0;3.1731,-8.1722,0;4.3933,-5.4315,0;4.3245,-10.1366,0;3.2321,-11.6405,0;2.7664,-9.0857,0;3.9866,-6.3451,0;3.9656,-2.8815,0;1.7335,-2.7475,0;2.5996,-3.2475,0;3.4656,-3.7475,0;.3706,-10.2083,0;1.9529,-10.9128,0;.8675,-.4975,0;.5517,-11.9309,0;.0015,-2.7475,0;.8675,1.5129,0;.4835,-8.8902,0;5.0493,-9.2811,0;1.6935,-8.1557,0;2.2135,-7.7779,0;5.5095,-7.6034,0;5.5767,-8.2427,0;6.4294,-5.8793,0;6.0361,-6.4206,0;2.6447,-6.8093,0;2.5776,-6.17,0;6.0361,-4.4424,0;6.4294,-4.9838,0;2.9137,-5.4151,0;3.4337,-5.0373,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.371,-7.6109,0;3.8738,-7.6631,0;5.3157,-6.6121,0;5.1845,-4.1657,0;4.4454,-9.6515,0;4.2035,-10.6218,0;4.8096,-10.2576,0;3.7309,-11.6753,0;2.7333,-11.6056,0;3.1972,-12.1392,0;3.2232,-9.2891,0;2.3096,-8.8823,0;2.563,-9.5425,0;3.5298,-6.1417,0;4.4434,-6.5484,0;3.7832,-6.8018,0;3.5326,-2.6315,0;4.3986,-3.1315,0;4.2156,-2.4485,0;1.9835,-2.3145,0;1.4835,-3.1805,0;2.8496,-2.8145,0;2.3496,-3.6805,0;3.2156,-4.1805,0;.0544,-11.9831,0;.8455,-12.3354,0;
Duplicates	CHEMBL5195715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195715.sdf