CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199199_s0_p0 (2542150)

Formula C₂₇H₃₁ClN₆O₃

MW 523.03

InChIKey CMAWINZBRBLNOW-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.9

logP 2.9152

PSA 99.69

MR 148.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.19003

PM7_Total_Energy_ev -6002.62483

PM7_Electronic_Energy_ev -57903.48357

PM7_Dipole_Debye 3.63492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 497.21

PM7_COSMO_Volue_cubic_ang 614.36

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 3.0840141852286047

OPENEYE_Name (5~{R})-4-[(1~{S},2~{R},6~{R})-5-[(2~{S})-2-(4-chlorophenyl)-3-[[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]amino]propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)CNC6C7C6COC7)Cl

Canonical_SMILES O=C1C[C@@H](C)c2c(N1)ncnc2N1CCN([C@H]2[C@@H]1C2)C(=O)[C@@H](c1ccc(cc1)Cl)CN[C@@H]1[C@@H]2[C@H]1COC2

InChI 1/C27H31ClN6O3/c1-14-8-22(35)32-25-23(14)26(31-13-30-25)33-6-7-34(21-9-20(21)33)27(36)17(15-2-4-16(28)5-3-15)10-29-24-18-11-37-12-19(18)24/h2-5,13-14,17-21,24,29H,6-12H2,1H3,(H,30,31,32,35)/f/h32H

InChI_3D 1S/C27H31ClN6O3/c1-14-8-22(35)32-25-23(14)26(31-13-30-25)33-6-7-34(21-9-20(21)33)27(36)17(15-2-4-16(28)5-3-15)10-29-24-18-11-37-12-19(18)24/h2-5,13-14,17-21,24,29H,6-12H2,1H3,(H,30,31,32,35)/t14-,17-,18-,19+,20+,21-,24+/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,15,16,13,14,26,17,18,5,19,7,8,27,20,21,22,23,11,6,24,9,10,12,37,33,28,29,30,31,32,34,35,36/E:(2,3)(4,5)(11,12)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s15;;;s6s13;s17;s18s20;s14;s14s22;s20s21;s19;;s7s12s26;d5s9;s5d10;s9s11;s10s15s22;s12s16s23;s24s26;d11;d12;s17s18;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s30;s33;/rC:-5.8496,7.1502,0;-4.9793,8.6511,0;-6.7192,7.6544,0;-5.8489,9.1554,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.984,7.6511,0;-6.7232,8.6596,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.915,10.4126,0;.3224,9.3702,0;-.8736,1.5102,0;-1.2914,9.4862,0;-.5266,8.842,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.4669,8.5016,0;-1.5193,2.2738,0;-2.9685,7.6384,0;-3.4701,6.7733,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.4669,8.5035,0;.866,-.5001,0;-1.7381,6.7701,0;.0825,10.341,0;-7.5883,9.1612,0;-5.8498,6.6502,0;-4.5454,8.8997,0;-7.1519,7.404,0;-5.8465,9.6554,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.8273,10.9049,0;-1.3954,10.5514,0;.5407,8.9204,0;.7926,9.5403,0;-.5528,1.8937,0;-1.7718,9.625,0;-.3082,8.3922,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.381,8.0091,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-3.4011,7.8892,0;-2.536,7.3876,0;-3.7209,6.3408,0;-.8711,-1.0011,0;-2.7161,8.937,0;

Duplicates CHEMBL5199199_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p0.sdf

Formula	C₂₇H₃₁ClN₆O₃
MW	523.03
InChIKey	CMAWINZBRBLNOW-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.9
logP	2.9152
PSA	99.69
MR	148.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.19003
PM7_Total_Energy_ev	-6002.62483
PM7_Electronic_Energy_ev	-57903.48357
PM7_Dipole_Debye	3.63492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	497.21
PM7_COSMO_Volue_cubic_ang	614.36
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	3.0840141852286047
OPENEYE_Name	(5~{R})-4-[(1~{S},2~{R},6~{R})-5-[(2~{S})-2-(4-chlorophenyl)-3-[[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]amino]propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)CNC6C7C6COC7)Cl
Canonical_SMILES	O=C1C[C@@H](C)c2c(N1)ncnc2N1CCN([C@H]2[C@@H]1C2)C(=O)[C@@H](c1ccc(cc1)Cl)CN[C@@H]1[C@@H]2[C@H]1COC2
InChI	1/C27H31ClN6O3/c1-14-8-22(35)32-25-23(14)26(31-13-30-25)33-6-7-34(21-9-20(21)33)27(36)17(15-2-4-16(28)5-3-15)10-29-24-18-11-37-12-19(18)24/h2-5,13-14,17-21,24,29H,6-12H2,1H3,(H,30,31,32,35)/f/h32H
InChI_3D	1S/C27H31ClN6O3/c1-14-8-22(35)32-25-23(14)26(31-13-30-25)33-6-7-34(21-9-20(21)33)27(36)17(15-2-4-16(28)5-3-15)10-29-24-18-11-37-12-19(18)24/h2-5,13-14,17-21,24,29H,6-12H2,1H3,(H,30,31,32,35)/t14-,17-,18-,19+,20+,21-,24+/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,15,16,13,14,26,17,18,5,19,7,8,27,20,21,22,23,11,6,24,9,10,12,37,33,28,29,30,31,32,34,35,36/E:(2,3)(4,5)(11,12)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s15;;;s6s13;s17;s18s20;s14;s14s22;s20s21;s19;;s7s12s26;d5s9;s5d10;s9s11;s10s15s22;s12s16s23;s24s26;d11;d12;s17s18;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s30;s33;/rC:-5.8496,7.1502,0;-4.9793,8.6511,0;-6.7192,7.6544,0;-5.8489,9.1554,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.984,7.6511,0;-6.7232,8.6596,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.915,10.4126,0;.3224,9.3702,0;-.8736,1.5102,0;-1.2914,9.4862,0;-.5266,8.842,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.4669,8.5016,0;-1.5193,2.2738,0;-2.9685,7.6384,0;-3.4701,6.7733,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.4669,8.5035,0;.866,-.5001,0;-1.7381,6.7701,0;.0825,10.341,0;-7.5883,9.1612,0;-5.8498,6.6502,0;-4.5454,8.8997,0;-7.1519,7.404,0;-5.8465,9.6554,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.8273,10.9049,0;-1.3954,10.5514,0;.5407,8.9204,0;.7926,9.5403,0;-.5528,1.8937,0;-1.7718,9.625,0;-.3082,8.3922,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.381,8.0091,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-3.4011,7.8892,0;-2.536,7.3876,0;-3.7209,6.3408,0;-.8711,-1.0011,0;-2.7161,8.937,0;
Duplicates	CHEMBL5199199_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p0.sdf