CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199199_s0_p7 (2542151)

Formula C₂₇H₃₂ClN₆O₃

MW 524.04

InChIKey CMAWINZBRBLNOW-BQKSENJCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.56

logP 1.4981

PSA 104.27

MR 150.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.67213

PM7_Total_Energy_ev -6009.69993

PM7_Electronic_Energy_ev -58507.35151

PM7_Dipole_Debye 22.58385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.309

PM7_LUMO_Energy_ev -3.721

PM7_COSMO_Area_square_ang 500.6

PM7_COSMO_Volue_cubic_ang 618.08

PM7_Electron_Affinity_ev 3.721

PM7_Ionization_Energy_ev 11.309

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 7.442702293094359

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

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)C[NH2+]C6C7C6COC7)Cl

Canonical_SMILES O=C1C[C@@H](C)c2c(N1)ncnc2N1CCN([C@H]2[C@@H]1C2)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+][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)/p+1/fC27H32ClN6O3/h29,32H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.34,9.5327,0;.0619,11.1266,0;-.8736,1.5102,0;-.6499,9.6736,0;-.8218,10.6587,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.5891,10.0174,0;-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;.7801,10.4307,0;-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;.8096,9.3608,0;.2182,9.0478,0;-.2169,11.5416,0;.4455,11.4473,0;-.5528,1.8937,0;-.7718,9.1887,0;-1.1006,11.0738,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.9715,10.3395,0;-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;-2.0344,8.2527,0;-2.8995,8.7543,0;

Duplicates CHEMBL5199199_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p7.sdf

Formula	C₂₇H₃₂ClN₆O₃
MW	524.04
InChIKey	CMAWINZBRBLNOW-BQKSENJCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.56
logP	1.4981
PSA	104.27
MR	150.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.67213
PM7_Total_Energy_ev	-6009.69993
PM7_Electronic_Energy_ev	-58507.35151
PM7_Dipole_Debye	22.58385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.309
PM7_LUMO_Energy_ev	-3.721
PM7_COSMO_Area_square_ang	500.6
PM7_COSMO_Volue_cubic_ang	618.08
PM7_Electron_Affinity_ev	3.721
PM7_Ionization_Energy_ev	11.309
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	7.442702293094359
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{R},6~{S})-5-[(5~{R})-5-methyl-7-oxo-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxo-propyl]-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)C[NH2+]C6C7C6COC7)Cl
Canonical_SMILES	O=C1C[C@@H](C)c2c(N1)ncnc2N1CCN([C@H]2[C@@H]1C2)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+][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)/p+1/fC27H32ClN6O3/h29,32H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.34,9.5327,0;.0619,11.1266,0;-.8736,1.5102,0;-.6499,9.6736,0;-.8218,10.6587,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.5891,10.0174,0;-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;.7801,10.4307,0;-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;.8096,9.3608,0;.2182,9.0478,0;-.2169,11.5416,0;.4455,11.4473,0;-.5528,1.8937,0;-.7718,9.1887,0;-1.1006,11.0738,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.9715,10.3395,0;-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;-2.0344,8.2527,0;-2.8995,8.7543,0;
Duplicates	CHEMBL5199199_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199199_s0_p7.sdf