CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02555_p7 (2834)

Formula C₃₃H₄₃Cl₂N₈O₄

MW 686.66

InChIKey VCXMTWSYQSVWRK-UIZGORRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.45

logP 6.4582

PSA 181.45

MR 189.655

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.72151

PM7_Total_Energy_ev -7832.83513

PM7_Electronic_Energy_ev -79062.88975

PM7_Dipole_Debye 36.00192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -3.35

PM7_COSMO_Area_square_ang 685.78

PM7_COSMO_Volue_cubic_ang 807.78

PM7_Electron_Affinity_ev 3.35

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -6.591

PM7_Electronigativity_ev 6.591

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 6.701832921937673

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

Canonical_SMILES CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)NC(=O)C)[NH]=C(N)N)C

InChI 1/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/p+1/fC33H43Cl2N8O4/h38-40H,36-37H2/q+1

InChI_3D 1S/C33H43Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26,40H,11-15,17-18,36-37H2,1-4H3,(H,38,46)(H,39,44)/t26-/m1/s1

AuxInfo 1/1/N:26,27,25,28,2,3,4,5,1,6,20,21,22,23,31,7,30,29,33,17,9,24,10,8,14,32,15,11,16,12,13,18,19,46,47,38,39,41,40,35,34,36,37,43,42,44,45/E:(1,2)(5,6)(7,8)(11,12)(13,14)(36,37)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d8;d11s12;s7s8;d7;;;;;;;s20;s21;s15s20s21;s17;;;;s9;s16;;s18s31;s26s27s31;d14;d19s32;s15s28s34;s16s22s23;s19;s19;s10s17;s18s30;d16;d17;d18;s11s29;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;s41;s35;/rC:3.6792,-1.1471,0;7,-.1821,0;8.2542,-1.381,0;7.6947,.5445,0;8.9488,-.6544,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;7.2833,-1.1411,0;8.6725,.3121,0;4.9298,-2.3498,0;3.263,-2.8315,0;4.2374,-3.0784,0;2.0135,-1.6246,0;.642,-.7667,0;0,3.0104,0;9.0831,1.9947,0;-1.7321,5.0104,0;-4.0981,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.7741,2.7176,0;-2.4641,7.7425,0;-1.0981,8.1085,0;-.53,-2.1115,0;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;9.3636,1.0349,0;-1.7321,4.0104,0;.866,3.5104,0;8.1116,2.2318,0;-.866,5.5104,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;6.5141,-.0643,0;8.3937,-1.8611,0;7.553,1.024,0;9.4342,-.7743,0;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;9.4127,3.0631,0;10.1355,2.3721,0;10.1196,3.079,0;-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;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;9.8493,.9164,0;-2.1651,3.7604,0;-2.8481,4.2114,0;

Duplicates DB02555_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02555_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02555_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02555_p7.sdf

Formula	C₃₃H₄₃Cl₂N₈O₄
MW	686.66
InChIKey	VCXMTWSYQSVWRK-UIZGORRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.45
logP	6.4582
PSA	181.45
MR	189.655
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.72151
PM7_Total_Energy_ev	-7832.83513
PM7_Electronic_Energy_ev	-79062.88975
PM7_Dipole_Debye	36.00192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-3.35
PM7_COSMO_Area_square_ang	685.78
PM7_COSMO_Volue_cubic_ang	807.78
PM7_Electron_Affinity_ev	3.35
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-6.591
PM7_Electronigativity_ev	6.591
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	6.701832921937673
OPENEYE_Name	[(1~{R})-1-[[2-[4-[5-[4-[(4-acetamidophenyl)methoxy]-2,3-dichloro-phenyl]-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-(diaminomethylene)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)NC(=O)C
Canonical_SMILES	CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)NC(=O)C)[NH]=C(N)N)C
InChI	1/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/p+1/fC33H43Cl2N8O4/h38-40H,36-37H2/q+1
InChI_3D	1S/C33H43Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26,40H,11-15,17-18,36-37H2,1-4H3,(H,38,46)(H,39,44)/t26-/m1/s1
AuxInfo	1/1/N:26,27,25,28,2,3,4,5,1,6,20,21,22,23,31,7,30,29,33,17,9,24,10,8,14,32,15,11,16,12,13,18,19,46,47,38,39,41,40,35,34,36,37,43,42,44,45/E:(1,2)(5,6)(7,8)(11,12)(13,14)(36,37)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d8;d11s12;s7s8;d7;;;;;;;s20;s21;s15s20s21;s17;;;;s9;s16;;s18s31;s26s27s31;d14;d19s32;s15s28s34;s16s22s23;s19;s19;s10s17;s18s30;d16;d17;d18;s11s29;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;s41;s35;/rC:3.6792,-1.1471,0;7,-.1821,0;8.2542,-1.381,0;7.6947,.5445,0;8.9488,-.6544,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;7.2833,-1.1411,0;8.6725,.3121,0;4.9298,-2.3498,0;3.263,-2.8315,0;4.2374,-3.0784,0;2.0135,-1.6246,0;.642,-.7667,0;0,3.0104,0;9.0831,1.9947,0;-1.7321,5.0104,0;-4.0981,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.7741,2.7176,0;-2.4641,7.7425,0;-1.0981,8.1085,0;-.53,-2.1115,0;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;9.3636,1.0349,0;-1.7321,4.0104,0;.866,3.5104,0;8.1116,2.2318,0;-.866,5.5104,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;6.5141,-.0643,0;8.3937,-1.8611,0;7.553,1.024,0;9.4342,-.7743,0;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;9.4127,3.0631,0;10.1355,2.3721,0;10.1196,3.079,0;-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;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;9.8493,.9164,0;-2.1651,3.7604,0;-2.8481,4.2114,0;
Duplicates	DB02555_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02555_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02555_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02555_p7.sdf