CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195745_p0 (2538474)

Formula C₂₆H₃₃ClN₆O₂

MW 497.04

InChIKey WIFZRCVAOWEYQE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.0689

PSA 90.46

MR 147.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.62373

PM7_Total_Energy_ev -5614.1619

PM7_Electronic_Energy_ev -55602.50256

PM7_Dipole_Debye 0.9105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 479.02

PM7_COSMO_Volue_cubic_ang 598.89

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.9621564003849854

OPENEYE_Name (5~{R})-4-[(1~{S},5~{R})-8-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CC5C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/f/h31H

InChI_3D 1S/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/t16-,19-,20+,21-/m1/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,14,15,13,24,16,17,5,26,18,7,8,19,20,25,11,6,9,10,12,35,32,27,28,29,30,31,33,34/E:(1,2)(4,5)(6,7)(8,9)(12,13)(19,20)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;;s6s13;s14s16;s15s17;s18;;;;s7s12s24;s22s23;d5s9;s5d10;s9s11;s10s16s17;s12s19s20;s24s26;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s32;/rC:-5.169,.1164,0;-5.99,1.6449,0;-6.0545,-.3592,0;-6.8755,1.1693,0;-3.4748,-.0022,0;-1.739,1.0035,0;-5.1412,1.1161,0;-6.9123,.1648,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.7186,2.4173,0;-.0013,1.0057,0;-3.1059,5.716,0;-2.1003,5.7124,0;-3.4736,3.7601,0;-1.736,3.7625,0;-.8736,1.5102,0;-3.475,4.7657,0;-1.7374,4.7681,0;.2492,2.8525,0;-6.545,3.7675,0;-5.5147,4.7363,0;-4.0727,2.8251,0;-3.5995,1.9442,0;-5.5454,3.7368,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6649,4.1665,0;-4.5459,3.7061,0;.866,-.5001,0;-1.8683,1.891,0;-7.7933,-.3084,0;-4.7435,-.1461,0;-5.9739,2.1446,0;-6.0684,-.859,0;-7.2999,1.4337,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-3.5906,5.8388,0;-3.0432,6.2121,0;-2.1601,6.2088,0;-1.6151,5.8329,0;-3.644,3.29,0;-3.9661,3.8462,0;-1.2436,3.8496,0;-1.5652,3.2926,0;-1.1965,1.892,0;-3.9665,4.8574,0;-1.2459,4.8597,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-6.5603,3.2677,0;-6.5296,4.2672,0;-7.0447,3.7828,0;-6.0145,4.7516,0;-5.015,4.721,0;-5.4994,5.2361,0;-4.5132,2.5885,0;-3.6322,3.0617,0;-3.3629,1.5037,0;-5.5608,3.237,0;-.8711,-1.0011,0;-4.2827,4.1312,0;

Duplicates CHEMBL5195745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p0.sdf

Formula	C₂₆H₃₃ClN₆O₂
MW	497.04
InChIKey	WIFZRCVAOWEYQE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.0689
PSA	90.46
MR	147.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.62373
PM7_Total_Energy_ev	-5614.1619
PM7_Electronic_Energy_ev	-55602.50256
PM7_Dipole_Debye	0.9105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	479.02
PM7_COSMO_Volue_cubic_ang	598.89
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.9621564003849854
OPENEYE_Name	(5~{R})-4-[(1~{S},5~{R})-8-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CC5C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/f/h31H
InChI_3D	1S/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/t16-,19-,20+,21-/m1/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,14,15,13,24,16,17,5,26,18,7,8,19,20,25,11,6,9,10,12,35,32,27,28,29,30,31,33,34/E:(1,2)(4,5)(6,7)(8,9)(12,13)(19,20)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;;s6s13;s14s16;s15s17;s18;;;;s7s12s24;s22s23;d5s9;s5d10;s9s11;s10s16s17;s12s19s20;s24s26;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s32;/rC:-5.169,.1164,0;-5.99,1.6449,0;-6.0545,-.3592,0;-6.8755,1.1693,0;-3.4748,-.0022,0;-1.739,1.0035,0;-5.1412,1.1161,0;-6.9123,.1648,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.7186,2.4173,0;-.0013,1.0057,0;-3.1059,5.716,0;-2.1003,5.7124,0;-3.4736,3.7601,0;-1.736,3.7625,0;-.8736,1.5102,0;-3.475,4.7657,0;-1.7374,4.7681,0;.2492,2.8525,0;-6.545,3.7675,0;-5.5147,4.7363,0;-4.0727,2.8251,0;-3.5995,1.9442,0;-5.5454,3.7368,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6649,4.1665,0;-4.5459,3.7061,0;.866,-.5001,0;-1.8683,1.891,0;-7.7933,-.3084,0;-4.7435,-.1461,0;-5.9739,2.1446,0;-6.0684,-.859,0;-7.2999,1.4337,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-3.5906,5.8388,0;-3.0432,6.2121,0;-2.1601,6.2088,0;-1.6151,5.8329,0;-3.644,3.29,0;-3.9661,3.8462,0;-1.2436,3.8496,0;-1.5652,3.2926,0;-1.1965,1.892,0;-3.9665,4.8574,0;-1.2459,4.8597,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-6.5603,3.2677,0;-6.5296,4.2672,0;-7.0447,3.7828,0;-6.0145,4.7516,0;-5.015,4.721,0;-5.4994,5.2361,0;-4.5132,2.5885,0;-3.6322,3.0617,0;-3.3629,1.5037,0;-5.5608,3.237,0;-.8711,-1.0011,0;-4.2827,4.1312,0;
Duplicates	CHEMBL5195745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p0.sdf