CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189707_p0 (2531813)

Formula C₂₅H₃₁ClN₆O₃

MW 499.01

InChIKey RFIULMNQQUABKQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

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 3.14

logP 4.2463

PSA 99.69

MR 143.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.67493

PM7_Total_Energy_ev -5759.24044

PM7_Electronic_Energy_ev -55881.68047

PM7_Dipole_Debye 1.95024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 472.7

PM7_COSMO_Volue_cubic_ang 588.05

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 3.2027691927919033

OPENEYE_Name (4~{S})-5-[(1~{R},5~{S})-8-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

SMILES c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)OC5C)CNC(C)C)Cl

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

InChI 1/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/f/h30H

InChI_3D 1S/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/t15-,18-,19+,20+/m0/s1

AuxInfo 1/1/N:21,22,20,1,2,3,4,13,14,23,15,16,5,25,17,7,8,18,19,24,6,9,10,12,11,35,31,26,27,28,29,30,33,32,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;s13;;;s6;s13s15;s14s16;s17;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s15s16;s12s18s19;s23s25;d11;d12;s11s17;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;/rC:-1.6936,.118,0;-2.5151,1.6462,0;-2.579,-.3579,0;-3.4005,1.1703,0;;1.7374,1.0057,0;-1.6662,1.1177,0;-3.4369,.1658,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.756,2.4198,0;.3675,5.7183,0;1.3731,5.7151,0;.0005,3.7623,0;1.7381,3.7653,0;2.6052,1.5109,0;-.0012,4.7679,0;1.7364,4.7709,0;3.2488,2.2763,0;-3.0709,3.7686,0;-2.041,4.7378,0;-.5983,2.8271,0;-.1248,1.9463,0;-2.0713,3.7382,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8674,3.2638,0;.8091,4.169,0;-1.0718,3.7079,0;4.3408,-.5059,0;1.6065,1.8938,0;3.4774,1.0034,0;-4.3177,-.3077,0;-1.268,-.1444,0;-2.4992,2.146,0;-2.5927,-.8577,0;-3.825,1.4345,0;-.4327,-.2506,0;-.1172,5.841,0;.4301,6.2144,0;1.3131,6.2115,0;1.8583,5.8358,0;-.1697,3.2921,0;-.492,3.8483,0;2.2304,3.8525,0;1.9091,3.2955,0;2.2833,1.8935,0;-.4928,4.8595,0;2.2279,4.8627,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;-3.086,3.2688,0;-3.0557,4.2683,0;-3.5706,3.7837,0;-1.5412,4.7226,0;-2.5407,4.7529,0;-2.0258,5.2375,0;-1.0387,2.5904,0;-.1579,3.0639,0;.112,1.5059,0;-2.0865,3.2385,0;2.6012,-1.0032,0;-.8088,4.1331,0;

Duplicates CHEMBL5189707_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p0.sdf

Formula	C₂₅H₃₁ClN₆O₃
MW	499.01
InChIKey	RFIULMNQQUABKQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
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	3.14
logP	4.2463
PSA	99.69
MR	143.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.67493
PM7_Total_Energy_ev	-5759.24044
PM7_Electronic_Energy_ev	-55881.68047
PM7_Dipole_Debye	1.95024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	472.7
PM7_COSMO_Volue_cubic_ang	588.05
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	3.2027691927919033
OPENEYE_Name	(4~{S})-5-[(1~{R},5~{S})-8-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILES	c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)OC5C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(C2)c1ncnc2c1[C@H](C)OC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/f/h30H
InChI_3D	1S/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/t15-,18-,19+,20+/m0/s1
AuxInfo	1/1/N:21,22,20,1,2,3,4,13,14,23,15,16,5,25,17,7,8,18,19,24,6,9,10,12,11,35,31,26,27,28,29,30,33,32,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;s13;;;s6;s13s15;s14s16;s17;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s15s16;s12s18s19;s23s25;d11;d12;s11s17;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;/rC:-1.6936,.118,0;-2.5151,1.6462,0;-2.579,-.3579,0;-3.4005,1.1703,0;;1.7374,1.0057,0;-1.6662,1.1177,0;-3.4369,.1658,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.756,2.4198,0;.3675,5.7183,0;1.3731,5.7151,0;.0005,3.7623,0;1.7381,3.7653,0;2.6052,1.5109,0;-.0012,4.7679,0;1.7364,4.7709,0;3.2488,2.2763,0;-3.0709,3.7686,0;-2.041,4.7378,0;-.5983,2.8271,0;-.1248,1.9463,0;-2.0713,3.7382,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8674,3.2638,0;.8091,4.169,0;-1.0718,3.7079,0;4.3408,-.5059,0;1.6065,1.8938,0;3.4774,1.0034,0;-4.3177,-.3077,0;-1.268,-.1444,0;-2.4992,2.146,0;-2.5927,-.8577,0;-3.825,1.4345,0;-.4327,-.2506,0;-.1172,5.841,0;.4301,6.2144,0;1.3131,6.2115,0;1.8583,5.8358,0;-.1697,3.2921,0;-.492,3.8483,0;2.2304,3.8525,0;1.9091,3.2955,0;2.2833,1.8935,0;-.4928,4.8595,0;2.2279,4.8627,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;-3.086,3.2688,0;-3.0557,4.2683,0;-3.5706,3.7837,0;-1.5412,4.7226,0;-2.5407,4.7529,0;-2.0258,5.2375,0;-1.0387,2.5904,0;-.1579,3.0639,0;.112,1.5059,0;-2.0865,3.2385,0;2.6012,-1.0032,0;-.8088,4.1331,0;
Duplicates	CHEMBL5189707_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p0.sdf