CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104914_p0 (5106)

Formula C₃₃H₄₁Cl₂N₇O₅

MW 686.64

InChIKey PFMWRGOVEJURCA-QBFWIFENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.85

logP 5.9992

PSA 167.16

MR 185.659

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.87111

PM7_Total_Energy_ev -7919.80752

PM7_Electronic_Energy_ev -77564.97504

PM7_Dipole_Debye 2.7932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 679.97

PM7_COSMO_Volue_cubic_ang 799.09

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 2.9057321819117456

OPENEYE_Name methyl 4-[[2,3-dichloro-4-[5-[1-[2-[[(2~{R})-2-guanidino-4-methyl-pentanoyl]amino]acetyl]-4-piperidyl]-1-methyl-pyrazol-3-yl]phenoxy]methyl]benzoate

SMILES c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)N=C(N)N)Cl)Cl)OCc4ccc(cc4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)COc1ccc(c(c1Cl)Cl)c1nn(c(c1)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@H](N=C(N)N)CC(C)C)C

InChI 1/C33H41Cl2N7O5/c1-19(2)15-25(39-33(36)37)31(44)38-17-28(43)42-13-11-21(12-14-42)26-16-24(40-41(26)3)23-9-10-27(30(35)29(23)34)47-18-20-5-7-22(8-6-20)32(45)46-4/h5-10,16,19,21,25H,11-15,17-18H2,1-4H3,(H,38,44)(H4,36,37,39)/f/h38H,36-37H2

InChI_3D 1S/C33H41Cl2N7O5/c1-19(2)15-25(39-33(36)37)31(44)38-17-28(43)42-13-11-21(12-14-42)26-16-24(40-41(26)3)23-9-10-27(30(35)29(23)34)47-18-20-5-7-22(8-6-20)32(45)46-4/h5-10,16,19,21,25H,11-15,17-18H2,1-4H3,(H,38,44)(H4,36,37,39)/t25-/m1/s1

AuxInfo 1/1/N:25,26,27,28,4,5,2,3,1,6,20,21,22,23,31,7,30,29,33,10,24,9,8,14,32,15,11,17,12,13,18,16,19,46,47,38,39,40,35,34,36,37,42,43,41,45,44/E:(1,2)(5,6)(7,8)(11,12)(13,14)(36,37)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d8;d11s12;s7s8;d7;s9;;;;;;s20;s21;s15s20s21;;;;;s10;s17;;s18s31;s25s26s31;d14;d19s32;s15s27s34;s17s22s23;s19;s19;s18s30;d16;d17;d18;s11s29;s16s28;s12;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s38;s38;s39;s39;s40;/rC:3.6792,-1.1471,0;7.7017,.5519,0;8.9558,-.647,0;7.0071,-.1747,0;8.2612,-1.3736,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;8.6725,.3121,0;7.2833,-1.1411,0;4.9298,-2.3498,0;3.263,-2.8315,0;4.2374,-3.0784,0;2.0135,-1.6246,0;.642,-.7667,0;9.3636,1.0349,0;0,3.0104,0;-1.7321,5.0104,0;-4.0981,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4641,7.7425,0;-1.0981,8.1085,0;-.53,-2.1115,0;11.0261,1.5207,0;6.5923,-1.864,0;-.866,3.5104,0;-2.0981,6.3764,0;-2.5981,5.5104,0;-1.5981,7.2425,0;1.2495,-2.2704,0;-3.0981,4.6444,0;.3976,-1.738,0;0,2.0104,0;-4.5981,5.5104,0;-4.5981,3.7783,0;-1.7321,4.0104,0;9.0831,1.9947,0;.866,3.5104,0;-.866,5.5104,0;5.9013,-2.5868,0;10.3351,.7979,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;7.5622,1.032,0;9.4418,-.7648,0;6.5217,-.0548,0;8.4029,-1.8531,0;4.9967,-1.0232,0;1.9065,-.2728,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.2141,8.1755,0;-2.7141,7.3094,0;-2.8971,7.9925,0;-1.5311,8.3585,0;-.6651,7.8585,0;-.8481,8.5415,0;-.7168,-1.6477,0;-.9938,-2.2982,0;-.3432,-2.5753,0;11.3875,1.1752,0;11.3716,1.8821,0;10.6647,1.8662,0;6.9537,-2.2095,0;6.2309,-1.5185,0;-.616,3.9434,0;-1.116,3.0774,0;-1.6651,6.1264,0;-2.5311,6.6264,0;-3.0311,5.7604,0;-1.1651,6.9925,0;-4.3481,5.9434,0;-5.0981,5.5104,0;-5.0981,3.7783,0;-4.3481,3.3453,0;-2.1651,3.7604,0;

Duplicates CHEMBL104914_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p0.sdf

Formula	C₃₃H₄₁Cl₂N₇O₅
MW	686.64
InChIKey	PFMWRGOVEJURCA-QBFWIFENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.85
logP	5.9992
PSA	167.16
MR	185.659
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.87111
PM7_Total_Energy_ev	-7919.80752
PM7_Electronic_Energy_ev	-77564.97504
PM7_Dipole_Debye	2.7932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	679.97
PM7_COSMO_Volue_cubic_ang	799.09
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	2.9057321819117456
OPENEYE_Name	methyl 4-[[2,3-dichloro-4-[5-[1-[2-[[(2~{R})-2-guanidino-4-methyl-pentanoyl]amino]acetyl]-4-piperidyl]-1-methyl-pyrazol-3-yl]phenoxy]methyl]benzoate
SMILES	c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)N=C(N)N)Cl)Cl)OCc4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)COc1ccc(c(c1Cl)Cl)c1nn(c(c1)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@H](N=C(N)N)CC(C)C)C
InChI	1/C33H41Cl2N7O5/c1-19(2)15-25(39-33(36)37)31(44)38-17-28(43)42-13-11-21(12-14-42)26-16-24(40-41(26)3)23-9-10-27(30(35)29(23)34)47-18-20-5-7-22(8-6-20)32(45)46-4/h5-10,16,19,21,25H,11-15,17-18H2,1-4H3,(H,38,44)(H4,36,37,39)/f/h38H,36-37H2
InChI_3D	1S/C33H41Cl2N7O5/c1-19(2)15-25(39-33(36)37)31(44)38-17-28(43)42-13-11-21(12-14-42)26-16-24(40-41(26)3)23-9-10-27(30(35)29(23)34)47-18-20-5-7-22(8-6-20)32(45)46-4/h5-10,16,19,21,25H,11-15,17-18H2,1-4H3,(H,38,44)(H4,36,37,39)/t25-/m1/s1
AuxInfo	1/1/N:25,26,27,28,4,5,2,3,1,6,20,21,22,23,31,7,30,29,33,10,24,9,8,14,32,15,11,17,12,13,18,16,19,46,47,38,39,40,35,34,36,37,42,43,41,45,44/E:(1,2)(5,6)(7,8)(11,12)(13,14)(36,37)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d8;d11s12;s7s8;d7;s9;;;;;;s20;s21;s15s20s21;;;;;s10;s17;;s18s31;s25s26s31;d14;d19s32;s15s27s34;s17s22s23;s19;s19;s18s30;d16;d17;d18;s11s29;s16s28;s12;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s38;s38;s39;s39;s40;/rC:3.6792,-1.1471,0;7.7017,.5519,0;8.9558,-.647,0;7.0071,-.1747,0;8.2612,-1.3736,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;8.6725,.3121,0;7.2833,-1.1411,0;4.9298,-2.3498,0;3.263,-2.8315,0;4.2374,-3.0784,0;2.0135,-1.6246,0;.642,-.7667,0;9.3636,1.0349,0;0,3.0104,0;-1.7321,5.0104,0;-4.0981,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4641,7.7425,0;-1.0981,8.1085,0;-.53,-2.1115,0;11.0261,1.5207,0;6.5923,-1.864,0;-.866,3.5104,0;-2.0981,6.3764,0;-2.5981,5.5104,0;-1.5981,7.2425,0;1.2495,-2.2704,0;-3.0981,4.6444,0;.3976,-1.738,0;0,2.0104,0;-4.5981,5.5104,0;-4.5981,3.7783,0;-1.7321,4.0104,0;9.0831,1.9947,0;.866,3.5104,0;-.866,5.5104,0;5.9013,-2.5868,0;10.3351,.7979,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;7.5622,1.032,0;9.4418,-.7648,0;6.5217,-.0548,0;8.4029,-1.8531,0;4.9967,-1.0232,0;1.9065,-.2728,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.2141,8.1755,0;-2.7141,7.3094,0;-2.8971,7.9925,0;-1.5311,8.3585,0;-.6651,7.8585,0;-.8481,8.5415,0;-.7168,-1.6477,0;-.9938,-2.2982,0;-.3432,-2.5753,0;11.3875,1.1752,0;11.3716,1.8821,0;10.6647,1.8662,0;6.9537,-2.2095,0;6.2309,-1.5185,0;-.616,3.9434,0;-1.116,3.0774,0;-1.6651,6.1264,0;-2.5311,6.6264,0;-3.0311,5.7604,0;-1.1651,6.9925,0;-4.3481,5.9434,0;-5.0981,5.5104,0;-5.0981,3.7783,0;-4.3481,3.3453,0;-2.1651,3.7604,0;
Duplicates	CHEMBL104914_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p0.sdf