CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104914_p7 (5107)

Formula C₃₃H₄₂Cl₂N₇O₅

MW 687.64

InChIKey PFMWRGOVEJURCA-ODZVJKRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.85

logP 6.2134

PSA 178.65

MR 186.622

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.6096

PM7_Total_Energy_ev -7927.89839

PM7_Electronic_Energy_ev -78982.91806

PM7_Dipole_Debye 41.97504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.684

PM7_LUMO_Energy_ev -3.388

PM7_COSMO_Area_square_ang 682.2

PM7_COSMO_Volue_cubic_ang 803.26

PM7_Electron_Affinity_ev 3.388

PM7_Ionization_Energy_ev 10.684

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -7.036

PM7_Electronigativity_ev 7.036

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 6.785265350877193

OPENEYE_Name diaminomethylene-[(1~{R})-1-[[2-[4-[5-[2,3-dichloro-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]ammonium

SMILES c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)[NH+]=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]([NH]=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)/p+1/fC33H42Cl2N7O5/h38-39H,36-37H2/q+1

InChI_3D 1S/C33H42Cl2N7O5/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/h5-10,16,19,21,25,39H,11-15,17-18,36-37H2,1-4H3,(H,38,44)/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;-2.7141,7.3094,0;-2.2141,8.1755,0;-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;-2.8481,4.2114,0;

Duplicates CHEMBL104914_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p7.sdf

Formula	C₃₃H₄₂Cl₂N₇O₅
MW	687.64
InChIKey	PFMWRGOVEJURCA-ODZVJKRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.85
logP	6.2134
PSA	178.65
MR	186.622
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.6096
PM7_Total_Energy_ev	-7927.89839
PM7_Electronic_Energy_ev	-78982.91806
PM7_Dipole_Debye	41.97504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.684
PM7_LUMO_Energy_ev	-3.388
PM7_COSMO_Area_square_ang	682.2
PM7_COSMO_Volue_cubic_ang	803.26
PM7_Electron_Affinity_ev	3.388
PM7_Ionization_Energy_ev	10.684
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-7.036
PM7_Electronigativity_ev	7.036
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	6.785265350877193
OPENEYE_Name	diaminomethylene-[(1~{R})-1-[[2-[4-[5-[2,3-dichloro-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]ammonium
SMILES	c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)[NH+]=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]([NH]=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)/p+1/fC33H42Cl2N7O5/h38-39H,36-37H2/q+1
InChI_3D	1S/C33H42Cl2N7O5/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/h5-10,16,19,21,25,39H,11-15,17-18,36-37H2,1-4H3,(H,38,44)/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;-2.7141,7.3094,0;-2.2141,8.1755,0;-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;-2.8481,4.2114,0;
Duplicates	CHEMBL104914_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104914_p7.sdf