CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05075_p7 (5334)

Formula C₃₃H₃₁ClN₅O₃

MW 581.09

InChIKey JMGXJHWTVBGOKG-BQPZTMNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.3161

PSA 90.67

MR 169.876

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.9562

PM7_Total_Energy_ev -6546.26482

PM7_Electronic_Energy_ev -60302.55417

PM7_Dipole_Debye 43.96883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 595.04

PM7_COSMO_Volue_cubic_ang 680.39

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 6.232

PM7_Global_Hardness_ev 3.116

PM7_Global_Softness_ev 0.3209242618741977

PM7_Chemical_Potential_ev -7.128

PM7_Electronigativity_ev 7.128

PM7_Back_Donation_Energy_ev -0.779

PM7_Electrophilicity_ev 8.152821566110397

OPENEYE_Name [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ium-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)OCC[NH+]6CCCC6)C)Cl

Canonical_SMILES Clc1ccc(cc1c1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)OCC[NH+]1CCCC1)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)/p+1/fC33H31ClN5O3/h35,39H/q+1

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)/p+1

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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-7.6072,7.9931,0;-8.5594,7.683,0;-7.0209,7.183,0;-8.5611,6.6814,0;-.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;-7.6056,6.3713,0;-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;-7.8105,8.4499,0;-7.1739,8.2427,0;-9.0567,7.6311,0;-8.6633,8.172,0;-6.6494,7.5177,0;-6.6487,6.8493,0;-8.6652,6.1923,0;-9.0583,6.7342,0;-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;-7.8082,5.9142,0;

Duplicates DB05075_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p7.sdf

Formula	C₃₃H₃₁ClN₅O₃
MW	581.09
InChIKey	JMGXJHWTVBGOKG-BQPZTMNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.3161
PSA	90.67
MR	169.876
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.9562
PM7_Total_Energy_ev	-6546.26482
PM7_Electronic_Energy_ev	-60302.55417
PM7_Dipole_Debye	43.96883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	595.04
PM7_COSMO_Volue_cubic_ang	680.39
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	6.232
PM7_Global_Hardness_ev	3.116
PM7_Global_Softness_ev	0.3209242618741977
PM7_Chemical_Potential_ev	-7.128
PM7_Electronigativity_ev	7.128
PM7_Back_Donation_Energy_ev	-0.779
PM7_Electrophilicity_ev	8.152821566110397
OPENEYE_Name	[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ium-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)OCC[NH+]6CCCC6)C)Cl
Canonical_SMILES	Clc1ccc(cc1c1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)OCC[NH+]1CCCC1)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)/p+1/fC33H31ClN5O3/h35,39H/q+1
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)/p+1
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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-7.6072,7.9931,0;-8.5594,7.683,0;-7.0209,7.183,0;-8.5611,6.6814,0;-.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;-7.6056,6.3713,0;-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;-7.8105,8.4499,0;-7.1739,8.2427,0;-9.0567,7.6311,0;-8.6633,8.172,0;-6.6494,7.5177,0;-6.6487,6.8493,0;-8.6652,6.1923,0;-9.0583,6.7342,0;-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;-7.8082,5.9142,0;
Duplicates	DB05075_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05075_p7.sdf