CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05075_p0 (5333)

Formula C₃₃H₃₀ClN₅O₃

MW 580.08

InChIKey JMGXJHWTVBGOKG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.1019

PSA 89.47

MR 168.913

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.7135

PM7_Total_Energy_ev -6539.15229

PM7_Electronic_Energy_ev -59945.66774

PM7_Dipole_Debye 4.53207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 592.6

PM7_COSMO_Volue_cubic_ang 678.52

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 6.455

PM7_Global_Hardness_ev 3.2275

PM7_Global_Softness_ev 0.30983733539891556

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.806875

PM7_Electrophilicity_ev 3.864450852052672

OPENEYE_Name [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate

SMILES c1ccc(cc1)C(=O)Oc2ccc(c(c2)c3cc(c4c(c3)nnc(n4)Nc5ccc(cc5)OCCN6CCCC6)C)Cl

Canonical_SMILES Clc1ccc(cc1c1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)OCCN1CCCC1)OC(=O)c1ccccc1

InChI 1/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)/f/h35H

InChI_3D 1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)

AuxInfo 1/1/N:31,1,2,3,27,28,4,5,6,7,8,9,10,11,29,30,32,33,12,13,14,18,17,15,21,22,23,16,24,19,20,26,25,42,38,34,35,36,37,39,41,40/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;;d12s13;s14s15;d4s5;s12;d13;d18s19;s6d7;s8d9;s10d14;s11d16;;s17;;s27;s27;s28;s18;;s32;s20d25;s19;s25d35;s29s30s32;s21s25;d26;s23s26;s22s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;/rC:6.067,1.5142,0;6.0727,.5142,0;5.2009,2.0143,0;5.2036,.0091,0;4.3318,1.5092,0;-5.2128,1.9903,0;-3.4778,1.9953,0;-5.2157,2.9955,0;-3.4807,3.0005,0;2.6081,-2.5008,0;1.739,-3.0059,0;;-.8697,-1.5068,0;1.7364,-1.0007,0;.0013,-1.0057,0;.8673,-1.5058,0;4.3288,.5041,0;-.8723,.5045,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-4.3439,1.4953,0;-4.3497,3.5057,0;2.6024,-1.5008,0;.8642,-2.5109,0;-3.4735,-.0022,0;3.4642,.0016,0;-8.0421,7.2017,0;-8.5417,6.3337,0;-7.0643,6.9925,0;-7.8723,5.5887,0;-.877,2.2545,0;-6.0875,5.5007,0;-5.22,5.0032,0;-2.6056,.5056,0;-2.6056,-1.5057,0;-3.4735,-1.0079,0;-6.955,5.9982,0;-4.341,.4953,0;2.5967,.4992,0;3.467,-.9984,0;-4.3526,4.5057,0;-.0004,-3.0134,0;6.4993,1.7654,0;6.5068,.2661,0;5.2003,2.5143,0;5.2065,-.4909,0;3.8989,1.7593,0;-5.6447,1.7384,0;-3.0444,1.7459,0;-5.6502,3.2429,0;-3.0477,3.2505,0;3.0422,-2.749,0;1.7419,-3.5059,0;.4329,.2501,0;-.8698,-2.0068,0;1.7357,-.5007,0;-8.499,7.4048,0;-7.8875,7.6771,0;-8.8764,5.9622,0;-8.9464,6.6273,0;-7.0124,7.4898,0;-6.5643,6.9939,0;-7.6222,5.1557,0;-8.2769,5.2949,0;-1.377,2.2532,0;-.377,2.2558,0;-.8783,2.7545,0;-6.3363,5.0669,0;-5.8388,5.9344,0;-4.9713,5.4369,0;-5.4688,4.5694,0;-4.7733,.244,0;

Duplicates DB05075_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p0.sdf

Formula	C₃₃H₃₀ClN₅O₃
MW	580.08
InChIKey	JMGXJHWTVBGOKG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.1019
PSA	89.47
MR	168.913
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.7135
PM7_Total_Energy_ev	-6539.15229
PM7_Electronic_Energy_ev	-59945.66774
PM7_Dipole_Debye	4.53207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	592.6
PM7_COSMO_Volue_cubic_ang	678.52
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	6.455
PM7_Global_Hardness_ev	3.2275
PM7_Global_Softness_ev	0.30983733539891556
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.806875
PM7_Electrophilicity_ev	3.864450852052672
OPENEYE_Name	[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate
SMILES	c1ccc(cc1)C(=O)Oc2ccc(c(c2)c3cc(c4c(c3)nnc(n4)Nc5ccc(cc5)OCCN6CCCC6)C)Cl
Canonical_SMILES	Clc1ccc(cc1c1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)OCCN1CCCC1)OC(=O)c1ccccc1
InChI	1/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)/f/h35H
InChI_3D	1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)
AuxInfo	1/1/N:31,1,2,3,27,28,4,5,6,7,8,9,10,11,29,30,32,33,12,13,14,18,17,15,21,22,23,16,24,19,20,26,25,42,38,34,35,36,37,39,41,40/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;;d12s13;s14s15;d4s5;s12;d13;d18s19;s6d7;s8d9;s10d14;s11d16;;s17;;s27;s27;s28;s18;;s32;s20d25;s19;s25d35;s29s30s32;s21s25;d26;s23s26;s22s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;/rC:6.067,1.5142,0;6.0727,.5142,0;5.2009,2.0143,0;5.2036,.0091,0;4.3318,1.5092,0;-5.2128,1.9903,0;-3.4778,1.9953,0;-5.2157,2.9955,0;-3.4807,3.0005,0;2.6081,-2.5008,0;1.739,-3.0059,0;;-.8697,-1.5068,0;1.7364,-1.0007,0;.0013,-1.0057,0;.8673,-1.5058,0;4.3288,.5041,0;-.8723,.5045,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-4.3439,1.4953,0;-4.3497,3.5057,0;2.6024,-1.5008,0;.8642,-2.5109,0;-3.4735,-.0022,0;3.4642,.0016,0;-8.0421,7.2017,0;-8.5417,6.3337,0;-7.0643,6.9925,0;-7.8723,5.5887,0;-.877,2.2545,0;-6.0875,5.5007,0;-5.22,5.0032,0;-2.6056,.5056,0;-2.6056,-1.5057,0;-3.4735,-1.0079,0;-6.955,5.9982,0;-4.341,.4953,0;2.5967,.4992,0;3.467,-.9984,0;-4.3526,4.5057,0;-.0004,-3.0134,0;6.4993,1.7654,0;6.5068,.2661,0;5.2003,2.5143,0;5.2065,-.4909,0;3.8989,1.7593,0;-5.6447,1.7384,0;-3.0444,1.7459,0;-5.6502,3.2429,0;-3.0477,3.2505,0;3.0422,-2.749,0;1.7419,-3.5059,0;.4329,.2501,0;-.8698,-2.0068,0;1.7357,-.5007,0;-8.499,7.4048,0;-7.8875,7.6771,0;-8.8764,5.9622,0;-8.9464,6.6273,0;-7.0124,7.4898,0;-6.5643,6.9939,0;-7.6222,5.1557,0;-8.2769,5.2949,0;-1.377,2.2532,0;-.377,2.2558,0;-.8783,2.7545,0;-6.3363,5.0669,0;-5.8388,5.9344,0;-4.9713,5.4369,0;-5.4688,4.5694,0;-4.7733,.244,0;
Duplicates	DB05075_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p0.sdf