CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192973_p0 (2535425)

Formula C₃₄H₃₇Cl₂N₅O₅

MW 666.6

InChIKey VHVSXXHFLYYFRB-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 6.8609

PSA 106.95

MR 192.058

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.00665

PM7_Total_Energy_ev -7615.34225

PM7_Electronic_Energy_ev -79914.06757

PM7_Dipole_Debye 4.98271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 632.08

PM7_COSMO_Volue_cubic_ang 783.47

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 3.1530519104084322

OPENEYE_Name ~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]-4-methoxy-phenyl]prop-2-enamide

SMILES c1c(c(cc(c1NC(=O)C=C)N2CC(NC(C2)C)C)OC)c3cc4c(cn3)cc(c(=O)n4CC)c5c(c(cc(c5Cl)OC)OC)Cl

Canonical_SMILES C=CC(=O)Nc1cc(c(cc1N1C[C@H](C)N[C@@H](C1)C)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C34H37Cl2N5O5/c1-8-30(42)39-24-11-21(27(44-5)13-26(24)40-16-18(3)38-19(4)17-40)23-12-25-20(15-37-23)10-22(34(43)41(25)9-2)31-32(35)28(45-6)14-29(46-7)33(31)36/h8,10-15,18-19,38H,1,9,16-17H2,2-7H3,(H,39,42)/f/h39H

InChI_3D 1S/C34H37Cl2N5O5/c1-8-30(42)39-24-11-21(27(44-5)13-26(24)40-16-18(3)38-19(4)17-40)23-12-25-20(15-37-23)10-22(34(43)41(25)9-2)31-32(35)28(45-6)14-29(46-7)33(31)36/h8,10-15,18-19,38H,1,9,16-17H2,2-7H3,(H,39,42)/t18-,19+

AuxInfo 1/1/N:21,30,28,29,31,32,33,22,34,18,1,3,2,4,5,24,25,26,27,7,6,19,17,11,10,9,12,13,14,23,8,15,16,20,45,46,35,36,39,38,37,41,40,42,43,44/E:(3,4)(6,7)(16,17)(18,19)(28,29)(32,33)(35,36)(45,46)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d5;;s2;d3s7;s1d9;d2s6;d4;s4;d8s13;s8d14;s3s6;s7;s8d18;s19;;d21;s22;;;s24;s25;s26;s27;;;;;s30;s5d17;s26s27;s10s20s34;s9s24s25;s11s23;d20;d23;s12s31;s13s32;s14s33;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s36;s39;/rC:-5.2155,1.0059,0;-5.2244,3.011,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-6.0919,2.5033,0;-1.7391,1.0162,0;-6.0831,1.5033,0;-4.348,2.5188,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.6723,-.012,0;-7.8033,-.5069,0;-6.9402,-.0018,0;-7.6185,4.3671,0;-8.4748,2.8584,0;-8.4926,4.8632,0;-9.3489,3.3545,0;-7.375,6.2099,0;-11.0756,3.639,0;-.8622,3.5198,0;-3.4909,4.0239,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-9.3621,4.3594,0;-.868,1.5198,0;-7.6139,3.3671,0;-6.9462,.9982,0;.873,1.5041,0;-6.0713,-.4967,0;-3.485,3.0239,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-5.2133,.5059,0;-5.2288,3.511,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-9.1038,-.2646,0;-8.6752,.488,0;-7.8003,-1.0069,0;-7.1256,4.283,0;-7.4505,4.838,0;-8.793,2.4727,0;-8.1499,2.4783,0;-8.8153,5.2451,0;-9.5155,2.8831,0;-6.9902,5.8906,0;-7.7598,6.5292,0;-7.0557,6.5947,0;-10.9943,4.1324,0;-11.1569,3.1457,0;-11.569,3.7203,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-3.9909,4.0209,0;-2.9909,4.0268,0;-3.4938,4.5239,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-9.7969,4.6062,0;-7.3806,1.2456,0;

Duplicates CHEMBL5192973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192973_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192973_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192973_p0.sdf

Formula	C₃₄H₃₇Cl₂N₅O₅
MW	666.6
InChIKey	VHVSXXHFLYYFRB-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	6.8609
PSA	106.95
MR	192.058
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.00665
PM7_Total_Energy_ev	-7615.34225
PM7_Electronic_Energy_ev	-79914.06757
PM7_Dipole_Debye	4.98271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	632.08
PM7_COSMO_Volue_cubic_ang	783.47
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	3.1530519104084322
OPENEYE_Name	~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]-4-methoxy-phenyl]prop-2-enamide
SMILES	c1c(c(cc(c1NC(=O)C=C)N2CC(NC(C2)C)C)OC)c3cc4c(cn3)cc(c(=O)n4CC)c5c(c(cc(c5Cl)OC)OC)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(c(cc1N1C[C@H](C)N[C@@H](C1)C)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C34H37Cl2N5O5/c1-8-30(42)39-24-11-21(27(44-5)13-26(24)40-16-18(3)38-19(4)17-40)23-12-25-20(15-37-23)10-22(34(43)41(25)9-2)31-32(35)28(45-6)14-29(46-7)33(31)36/h8,10-15,18-19,38H,1,9,16-17H2,2-7H3,(H,39,42)/f/h39H
InChI_3D	1S/C34H37Cl2N5O5/c1-8-30(42)39-24-11-21(27(44-5)13-26(24)40-16-18(3)38-19(4)17-40)23-12-25-20(15-37-23)10-22(34(43)41(25)9-2)31-32(35)28(45-6)14-29(46-7)33(31)36/h8,10-15,18-19,38H,1,9,16-17H2,2-7H3,(H,39,42)/t18-,19+
AuxInfo	1/1/N:21,30,28,29,31,32,33,22,34,18,1,3,2,4,5,24,25,26,27,7,6,19,17,11,10,9,12,13,14,23,8,15,16,20,45,46,35,36,39,38,37,41,40,42,43,44/E:(3,4)(6,7)(16,17)(18,19)(28,29)(32,33)(35,36)(45,46)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d5;;s2;d3s7;s1d9;d2s6;d4;s4;d8s13;s8d14;s3s6;s7;s8d18;s19;;d21;s22;;;s24;s25;s26;s27;;;;;s30;s5d17;s26s27;s10s20s34;s9s24s25;s11s23;d20;d23;s12s31;s13s32;s14s33;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s36;s39;/rC:-5.2155,1.0059,0;-5.2244,3.011,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-6.0919,2.5033,0;-1.7391,1.0162,0;-6.0831,1.5033,0;-4.348,2.5188,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.6723,-.012,0;-7.8033,-.5069,0;-6.9402,-.0018,0;-7.6185,4.3671,0;-8.4748,2.8584,0;-8.4926,4.8632,0;-9.3489,3.3545,0;-7.375,6.2099,0;-11.0756,3.639,0;-.8622,3.5198,0;-3.4909,4.0239,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-9.3621,4.3594,0;-.868,1.5198,0;-7.6139,3.3671,0;-6.9462,.9982,0;.873,1.5041,0;-6.0713,-.4967,0;-3.485,3.0239,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-5.2133,.5059,0;-5.2288,3.511,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-9.1038,-.2646,0;-8.6752,.488,0;-7.8003,-1.0069,0;-7.1256,4.283,0;-7.4505,4.838,0;-8.793,2.4727,0;-8.1499,2.4783,0;-8.8153,5.2451,0;-9.5155,2.8831,0;-6.9902,5.8906,0;-7.7598,6.5292,0;-7.0557,6.5947,0;-10.9943,4.1324,0;-11.1569,3.1457,0;-11.569,3.7203,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-3.9909,4.0209,0;-2.9909,4.0268,0;-3.4938,4.5239,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-9.7969,4.6062,0;-7.3806,1.2456,0;
Duplicates	CHEMBL5192973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192973_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192973_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192973_p0.sdf