CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197007_p7 (2539858)

Formula C₂₄H₃₀ClN₆O₃

MW 485.99

InChIKey UHWWJBSCMVJFFQ-ZFUIEMAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.4391

PSA 104.27

MR 140.35

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.40712

PM7_Total_Energy_ev -5615.70226

PM7_Electronic_Energy_ev -52966.37215

PM7_Dipole_Debye 27.78105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.448

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 465.95

PM7_COSMO_Volue_cubic_ang 573.42

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.448

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 7.30604593537633

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{R},6~{S})-5-[(4~{S})-4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxo-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)OC5C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1O[C@@H](C)c2c(N1)ncnc2N1CCN([C@H]2[C@@H]1C2)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C

InChI 1/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/p+1/fC24H30ClN6O3/h26,29H/q+1

InChI_3D 1S/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/p+1/t14-,17+,18-,19+/m0/s1

AuxInfo 1/1/N:20,21,19,1,2,3,4,14,15,13,22,5,24,16,7,8,23,17,18,6,9,10,12,11,34,30,25,26,27,28,29,32,31,33/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;;s14;s6;s13;s13s17;s16;;;;s7s12s22;s20s21;d5s9;s5d10;s9s11;s10s14s17;s12s15s18;s22s24;d11;d12;s11s16;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s30;s30;/rC:.3645,9.1532,0;1.869,8.2891,0;.8652,10.0249,0;2.3697,9.1607,0;;1.7374,1.0057,0;.869,8.2898,0;1.8703,10.033,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.8645,6.2742,0;-.8673,4.2713,0;1.7347,3.7718,0;1.7344,4.777,0;2.6052,1.5109,0;-.0003,3.7712,0;-.0006,4.7721,0;3.2488,2.2763,0;-3.1021,7.3994,0;-2.106,9.1337,0;-.8698,7.2704,0;-.0027,6.7723,0;-2.604,8.2665,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8674,3.2638,0;.8667,5.2742,0;-1.7369,7.7684,0;4.3408,-.5059,0;1.7294,6.7761,0;3.4774,1.0034,0;2.3684,10.9002,0;-.1355,9.1514,0;2.1193,7.8562,0;.613,10.4566,0;2.8697,9.1603,0;-.4327,-.2506,0;-1.1885,3.8881,0;-1.1888,4.6542,0;2.2269,3.8598,0;1.9077,3.3027,0;1.9043,5.2472,0;2.2269,4.6908,0;2.2833,1.8935,0;-.2514,3.3388,0;-.251,5.2049,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;-3.5357,7.6484,0;-2.6686,7.1504,0;-3.3512,6.9658,0;-1.6724,8.8846,0;-2.5395,9.3827,0;-1.8569,9.5672,0;-1.1188,6.8368,0;-.6207,7.7039,0;-.2517,6.3387,0;-3.0376,8.5156,0;2.6012,-1.0032,0;-1.4879,8.202,0;-1.986,7.3349,0;

Duplicates CHEMBL5197007_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p7.sdf

Formula	C₂₄H₃₀ClN₆O₃
MW	485.99
InChIKey	UHWWJBSCMVJFFQ-ZFUIEMAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.4391
PSA	104.27
MR	140.35
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.40712
PM7_Total_Energy_ev	-5615.70226
PM7_Electronic_Energy_ev	-52966.37215
PM7_Dipole_Debye	27.78105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.448
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	465.95
PM7_COSMO_Volue_cubic_ang	573.42
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.448
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	7.30604593537633
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{R},6~{S})-5-[(4~{S})-4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)OC5C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1O[C@@H](C)c2c(N1)ncnc2N1CCN([C@H]2[C@@H]1C2)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C
InChI	1/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/p+1/fC24H30ClN6O3/h26,29H/q+1
InChI_3D	1S/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/p+1/t14-,17+,18-,19+/m0/s1
AuxInfo	1/1/N:20,21,19,1,2,3,4,14,15,13,22,5,24,16,7,8,23,17,18,6,9,10,12,11,34,30,25,26,27,28,29,32,31,33/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;;s14;s6;s13;s13s17;s16;;;;s7s12s22;s20s21;d5s9;s5d10;s9s11;s10s14s17;s12s15s18;s22s24;d11;d12;s11s16;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s30;s30;/rC:.3645,9.1532,0;1.869,8.2891,0;.8652,10.0249,0;2.3697,9.1607,0;;1.7374,1.0057,0;.869,8.2898,0;1.8703,10.033,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.8645,6.2742,0;-.8673,4.2713,0;1.7347,3.7718,0;1.7344,4.777,0;2.6052,1.5109,0;-.0003,3.7712,0;-.0006,4.7721,0;3.2488,2.2763,0;-3.1021,7.3994,0;-2.106,9.1337,0;-.8698,7.2704,0;-.0027,6.7723,0;-2.604,8.2665,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8674,3.2638,0;.8667,5.2742,0;-1.7369,7.7684,0;4.3408,-.5059,0;1.7294,6.7761,0;3.4774,1.0034,0;2.3684,10.9002,0;-.1355,9.1514,0;2.1193,7.8562,0;.613,10.4566,0;2.8697,9.1603,0;-.4327,-.2506,0;-1.1885,3.8881,0;-1.1888,4.6542,0;2.2269,3.8598,0;1.9077,3.3027,0;1.9043,5.2472,0;2.2269,4.6908,0;2.2833,1.8935,0;-.2514,3.3388,0;-.251,5.2049,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;-3.5357,7.6484,0;-2.6686,7.1504,0;-3.3512,6.9658,0;-1.6724,8.8846,0;-2.5395,9.3827,0;-1.8569,9.5672,0;-1.1188,6.8368,0;-.6207,7.7039,0;-.2517,6.3387,0;-3.0376,8.5156,0;2.6012,-1.0032,0;-1.4879,8.202,0;-1.986,7.3349,0;
Duplicates	CHEMBL5197007_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p7.sdf