CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185573 (2527367)

Formula C₃₀H₂₉F₃N₆O₂

MW 562.6

InChIKey JNUGLHSNTDARIR-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.7724

PSA 83.48

MR 156.278

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.05733

PM7_Total_Energy_ev -7179.7221

PM7_Electronic_Energy_ev -66905.09834

PM7_Dipole_Debye 7.48418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.116

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 522.82

PM7_COSMO_Volue_cubic_ang 638.27

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.116

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 2.809154125709539

OPENEYE_Name [(7~{S})-17-[[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-5-yl]-(3-pyridyl)methanone

SMILES c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)C(=O)c6cccnc6

Canonical_SMILES Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)C(=O)c1cccnc1

InChI 1/C30H29F3N6O2/c1-17(21-6-3-7-22(27(21)31)28(32)33)35-29-23-13-25-26(14-24(23)36-18(2)37-29)41-12-8-20-16-38(10-11-39(20)25)30(40)19-5-4-9-34-15-19/h3-7,9,13-15,17,20,28H,8,10-12,16H2,1-2H3,(H,35,36,37)/f/h35H

InChI_3D 1S/C30H29F3N6O2/c1-17(21-6-3-7-22(27(21)31)28(32)33)35-29-23-13-25-26(14-24(23)36-18(2)37-29)41-12-8-20-16-38(10-11-39(20)25)30(40)19-5-4-9-34-15-19/h3-7,9,13-15,17,20,28H,8,10-12,16H2,1-2H3,(H,35,36,37)/t17-,20+/m1/s1

AuxInfo 1/1/N:28,27,1,2,3,4,5,21,8,23,22,25,6,7,9,24,29,19,11,26,12,13,10,14,15,16,17,30,18,20,39,40,41,31,36,32,33,35,34,37,38/E:(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;;d6;s3d9;s4;d5;d7s10;s6;s7d15;d12s13;s10;;s11;;;s22;;s21;s21s24;s19;;s12s28;s13;d8s9;s14d19;d18s19;s15s22s26;s20s23s24;s18s29;d20;s16s25;s17;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s30;s36;/rC:-5.2998,-6.4459,0;-.8675,.4975,0;;-4.3246,-6.2247,0;-5.9832,-5.7158,0;.6027,-4.2135,0;1.9609,-5.6815,0;-.8675,1.5027,0;.8675,1.5027,0;.3066,-5.1686,0;.8675,.4975,0;-4.0297,-5.2637,0;-5.6884,-4.7548,0;.9857,-5.9027,0;1.578,-3.9924,0;2.2571,-4.7264,0;-4.7101,-4.5239,0;-.6687,-5.3897,0;-.2857,-7.0789,0;1.7328,-.0038,0;3.5255,-2.8717,0;.8631,-2.5025,0;.8646,-1.5025,0;2.5966,-1.505,0;3.8189,-3.8277,0;2.5952,-2.505,0;-.5818,-8.034,0;-2.5441,-3.9015,0;-2.323,-4.8768,0;-6.3718,-4.0248,0;0,2.0104,0;.6896,-6.8578,0;-.9648,-6.3449,0;1.7284,-3.0038,0;1.7313,-1.0038,0;-1.3478,-4.6557,0;2.5995,.495,0;3.2544,-4.6531,0;-4.4168,-3.5679,0;-5.6418,-3.3414,0;-7.1018,-4.7082,0;-5.4465,-6.9239,0;-1.3001,.2469,0;0,-.5,0;-3.9845,-6.5912,0;-6.4704,-5.8285,0;.2632,-3.8465,0;2.3005,-6.0486,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6008,-2.3774,0;4.0242,-2.8351,0;.6915,-2.9721,0;.3709,-2.415,0;.3721,-1.5886,0;.6943,-1.0324,0;2.7683,-1.0354,0;3.0889,-1.5925,0;4.2523,-3.5783,0;4.1585,-4.1947,0;2.6318,-3.0037,0;-.1043,-8.1821,0;-1.0594,-7.886,0;-.7299,-8.5116,0;-2.0565,-3.791,0;-3.0318,-4.0121,0;-2.6547,-3.4139,0;-2.2125,-5.3644,0;-6.7135,-3.6598,0;-1.1997,-4.1781,0;

Duplicates CHEMBL5185573

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185573.sdf

Formula	C₃₀H₂₉F₃N₆O₂
MW	562.6
InChIKey	JNUGLHSNTDARIR-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.7724
PSA	83.48
MR	156.278
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.05733
PM7_Total_Energy_ev	-7179.7221
PM7_Electronic_Energy_ev	-66905.09834
PM7_Dipole_Debye	7.48418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.116
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	522.82
PM7_COSMO_Volue_cubic_ang	638.27
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.116
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	2.809154125709539
OPENEYE_Name	[(7~{S})-17-[[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-5-yl]-(3-pyridyl)methanone
SMILES	c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)C(=O)c6cccnc6
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)C(=O)c1cccnc1
InChI	1/C30H29F3N6O2/c1-17(21-6-3-7-22(27(21)31)28(32)33)35-29-23-13-25-26(14-24(23)36-18(2)37-29)41-12-8-20-16-38(10-11-39(20)25)30(40)19-5-4-9-34-15-19/h3-7,9,13-15,17,20,28H,8,10-12,16H2,1-2H3,(H,35,36,37)/f/h35H
InChI_3D	1S/C30H29F3N6O2/c1-17(21-6-3-7-22(27(21)31)28(32)33)35-29-23-13-25-26(14-24(23)36-18(2)37-29)41-12-8-20-16-38(10-11-39(20)25)30(40)19-5-4-9-34-15-19/h3-7,9,13-15,17,20,28H,8,10-12,16H2,1-2H3,(H,35,36,37)/t17-,20+/m1/s1
AuxInfo	1/1/N:28,27,1,2,3,4,5,21,8,23,22,25,6,7,9,24,29,19,11,26,12,13,10,14,15,16,17,30,18,20,39,40,41,31,36,32,33,35,34,37,38/E:(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;;d6;s3d9;s4;d5;d7s10;s6;s7d15;d12s13;s10;;s11;;;s22;;s21;s21s24;s19;;s12s28;s13;d8s9;s14d19;d18s19;s15s22s26;s20s23s24;s18s29;d20;s16s25;s17;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s30;s36;/rC:-5.2998,-6.4459,0;-.8675,.4975,0;;-4.3246,-6.2247,0;-5.9832,-5.7158,0;.6027,-4.2135,0;1.9609,-5.6815,0;-.8675,1.5027,0;.8675,1.5027,0;.3066,-5.1686,0;.8675,.4975,0;-4.0297,-5.2637,0;-5.6884,-4.7548,0;.9857,-5.9027,0;1.578,-3.9924,0;2.2571,-4.7264,0;-4.7101,-4.5239,0;-.6687,-5.3897,0;-.2857,-7.0789,0;1.7328,-.0038,0;3.5255,-2.8717,0;.8631,-2.5025,0;.8646,-1.5025,0;2.5966,-1.505,0;3.8189,-3.8277,0;2.5952,-2.505,0;-.5818,-8.034,0;-2.5441,-3.9015,0;-2.323,-4.8768,0;-6.3718,-4.0248,0;0,2.0104,0;.6896,-6.8578,0;-.9648,-6.3449,0;1.7284,-3.0038,0;1.7313,-1.0038,0;-1.3478,-4.6557,0;2.5995,.495,0;3.2544,-4.6531,0;-4.4168,-3.5679,0;-5.6418,-3.3414,0;-7.1018,-4.7082,0;-5.4465,-6.9239,0;-1.3001,.2469,0;0,-.5,0;-3.9845,-6.5912,0;-6.4704,-5.8285,0;.2632,-3.8465,0;2.3005,-6.0486,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6008,-2.3774,0;4.0242,-2.8351,0;.6915,-2.9721,0;.3709,-2.415,0;.3721,-1.5886,0;.6943,-1.0324,0;2.7683,-1.0354,0;3.0889,-1.5925,0;4.2523,-3.5783,0;4.1585,-4.1947,0;2.6318,-3.0037,0;-.1043,-8.1821,0;-1.0594,-7.886,0;-.7299,-8.5116,0;-2.0565,-3.791,0;-3.0318,-4.0121,0;-2.6547,-3.4139,0;-2.2125,-5.3644,0;-6.7135,-3.6598,0;-1.1997,-4.1781,0;
Duplicates	CHEMBL5185573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185573.sdf