CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197007_p0 (2539857)

Formula C₂₄H₂₉ClN₆O₃

MW 484.98

InChIKey UHWWJBSCMVJFFQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.8562

PSA 99.69

MR 139.092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.25229

PM7_Total_Energy_ev -5608.18585

PM7_Electronic_Energy_ev -51792.5152

PM7_Dipole_Debye 6.36806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 476.08

PM7_COSMO_Volue_cubic_ang 569.56

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.267769610246354

OPENEYE_Name (4~{S})-5-[(1~{S},2~{R},6~{R})-5-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)OC5C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)OC(=O)N2)c1ccc(cc1)Cl)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)/f/h29H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3519,8.4054,0;-.1487,7.5346,0;.8474,9.2748,0;-.6532,8.404,0;;1.7374,1.0057,0;.8513,7.5397,0;-.1578,9.2785,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.8647,5.5242,0;-.867,3.5213,0;1.735,3.0218,0;1.7346,4.027,0;2.6052,1.5109,0;0,3.0212,0;-.0004,4.0221,0;3.2488,2.2763,0;5.1937,6.0338,0;4.8247,7.399,0;2.5946,6.528,0;1.7296,6.0261,0;4.3266,6.5319,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8676,2.5138,0;.8669,4.5242,0;3.4595,7.0299,0;4.3408,-.5059,0;-.0024,6.0223,0;3.4774,1.0034,0;-.6597,10.1435,0;1.8519,8.4058,0;-.3971,7.1007,0;1.0977,9.7077,0;-1.1532,8.4014,0;-.4327,-.2506,0;-1.1882,3.1381,0;-1.1885,3.9041,0;2.2272,3.1098,0;1.908,2.5527,0;1.9046,4.4972,0;2.2271,3.9408,0;2.2833,1.8935,0;-.2511,2.5888,0;-.2507,4.4549,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;4.9447,5.6002,0;5.4428,6.4673,0;5.6273,5.7847,0;4.3911,7.648,0;5.2583,7.1499,0;5.0737,7.8326,0;2.8455,6.0956,0;2.3436,6.9605,0;1.9806,5.5937,0;4.0776,6.0983,0;2.6012,-1.0032,0;3.4584,7.5299,0;

Duplicates CHEMBL5197007_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p0.sdf

Formula	C₂₄H₂₉ClN₆O₃
MW	484.98
InChIKey	UHWWJBSCMVJFFQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.8562
PSA	99.69
MR	139.092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.25229
PM7_Total_Energy_ev	-5608.18585
PM7_Electronic_Energy_ev	-51792.5152
PM7_Dipole_Debye	6.36806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	476.08
PM7_COSMO_Volue_cubic_ang	569.56
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.267769610246354
OPENEYE_Name	(4~{S})-5-[(1~{S},2~{R},6~{R})-5-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)OC5C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)OC(=O)N2)c1ccc(cc1)Cl)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)/f/h29H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3519,8.4054,0;-.1487,7.5346,0;.8474,9.2748,0;-.6532,8.404,0;;1.7374,1.0057,0;.8513,7.5397,0;-.1578,9.2785,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.8647,5.5242,0;-.867,3.5213,0;1.735,3.0218,0;1.7346,4.027,0;2.6052,1.5109,0;0,3.0212,0;-.0004,4.0221,0;3.2488,2.2763,0;5.1937,6.0338,0;4.8247,7.399,0;2.5946,6.528,0;1.7296,6.0261,0;4.3266,6.5319,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8676,2.5138,0;.8669,4.5242,0;3.4595,7.0299,0;4.3408,-.5059,0;-.0024,6.0223,0;3.4774,1.0034,0;-.6597,10.1435,0;1.8519,8.4058,0;-.3971,7.1007,0;1.0977,9.7077,0;-1.1532,8.4014,0;-.4327,-.2506,0;-1.1882,3.1381,0;-1.1885,3.9041,0;2.2272,3.1098,0;1.908,2.5527,0;1.9046,4.4972,0;2.2271,3.9408,0;2.2833,1.8935,0;-.2511,2.5888,0;-.2507,4.4549,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;4.9447,5.6002,0;5.4428,6.4673,0;5.6273,5.7847,0;4.3911,7.648,0;5.2583,7.1499,0;5.0737,7.8326,0;2.8455,6.0956,0;2.3436,6.9605,0;1.9806,5.5937,0;4.0776,6.0983,0;2.6012,-1.0032,0;3.4584,7.5299,0;
Duplicates	CHEMBL5197007_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197007_p0.sdf