CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12138 (9880)

Formula C₃₅H₃₄ClN₇O₃S₂

MW 700.27

InChIKey VGEXRDWWPSGZDH-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.93

logP 8.2597

PSA 180.2

MR 192.093

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.29338

PM7_Total_Energy_ev -7564.98905

PM7_Electronic_Energy_ev -92319.89031

PM7_Dipole_Debye 10.70693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 541.5

PM7_COSMO_Volue_cubic_ang 812.07

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 2.8034807181733705

OPENEYE_Name 1-[5-~{tert}-butyl-2-(3-chloro-4-hydroxy-phenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

SMILES c1ccc(c(c1)c2nnc3n2cc(cc3)Sc4ccccc4CNC(=O)Nc5cc(nn5c6ccc(c(c6)Cl)O)C(C)(C)C)SCCO

Canonical_SMILES OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CNC(=O)Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C

InChI 1/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)/f/h37-38H

InChI_3D 1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)

AuxInfo 1/1/N:29,30,31,2,1,4,3,6,5,10,9,7,25,8,24,33,34,11,12,32,26,14,15,27,13,19,16,18,17,20,23,21,22,28,35,48,42,41,38,37,36,40,39,45,44,43,47,46/E:(1,2,3)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;d7;s3;s4;;;d5;d6;s7d11;s8;d9s13;d10s14;s11d16;s12;d12;s13;;s23;d24;;s25d26;;;;;s14;;s33;s20s29s30s31;d20;d22;d23s37;s15s21s36;s22s23s26;s21s28;s28s32;d28;s16;s33;s18s27;s17s34;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s41;s42;s44;s45;/rC:2.6371,3.964,0;-.8784,5.2637,0;3.614,4.1776,0;-.0095,4.7687,0;2.3281,3.0129,0;-1.7445,4.7636,0;-8.1445,1.5614,0;-8.3566,.5841,0;4.2888,3.4325,0;-.0066,3.7635,0;-6.4478,1.1984,0;-6.1751,4.2548,0;3.0029,2.2678,0;-1.7415,3.7584,0;-7.194,1.872,0;-7.6104,-.0894,0;3.9866,2.4739,0;-.8726,3.2533,0;-6.6523,.2143,0;-7.1535,4.4613,0;-6.0717,3.2586,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-4.3396,3.2585,0;-6.6445,5.7808,0;-8.4729,4.9703,0;-7.9639,6.2898,0;-2.6076,3.2585,0;6.613,2.1542,0;5.6355,1.9435,0;-7.5587,5.3755,0;-7.6578,3.5973,0;3.2858,.5022,0;2.6938,-.3126,0;-6.9862,2.8502,0;1.736,1.0058,0;-5.2057,2.7586,0;-3.4736,2.7585,0;-4.3396,4.2585,0;-7.8225,-1.0667,0;7.5906,2.365,0;-.8675,1.5033,0;4.6579,1.7327,0;-5.91,-.4558,0;2.3014,4.3346,0;-.8799,5.7637,0;3.7665,4.6538,0;.4224,5.0206,0;1.8391,2.9082,0;-2.1778,5.013,0;-8.5157,1.8965,0;-8.8325,.4309,0;4.7773,3.5394,0;.4279,3.516,0;-5.9725,1.3537,0;-5.8036,4.5894,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-6.4419,5.3236,0;-6.8471,6.2379,0;-6.1874,5.9834,0;-8.6756,5.4274,0;-8.2703,4.5132,0;-8.93,4.7677,0;-7.5068,6.4924,0;-8.4211,6.0871,0;-8.1666,6.7469,0;-2.8576,3.6915,0;-2.3576,2.8255,0;6.5076,2.643,0;6.7184,1.6655,0;5.7409,1.4547,0;5.5301,2.4322,0;-5.2057,2.2586,0;-3.4737,2.2585,0;-8.2987,-1.2192,0;7.7437,2.841,0;

Duplicates DB12138

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12138.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12138.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12138.sdf

Formula	C₃₅H₃₄ClN₇O₃S₂
MW	700.27
InChIKey	VGEXRDWWPSGZDH-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.93
logP	8.2597
PSA	180.2
MR	192.093
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.29338
PM7_Total_Energy_ev	-7564.98905
PM7_Electronic_Energy_ev	-92319.89031
PM7_Dipole_Debye	10.70693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	541.5
PM7_COSMO_Volue_cubic_ang	812.07
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	2.8034807181733705
OPENEYE_Name	1-[5-~{tert}-butyl-2-(3-chloro-4-hydroxy-phenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
SMILES	c1ccc(c(c1)c2nnc3n2cc(cc3)Sc4ccccc4CNC(=O)Nc5cc(nn5c6ccc(c(c6)Cl)O)C(C)(C)C)SCCO
Canonical_SMILES	OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CNC(=O)Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C
InChI	1/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)/f/h37-38H
InChI_3D	1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
AuxInfo	1/1/N:29,30,31,2,1,4,3,6,5,10,9,7,25,8,24,33,34,11,12,32,26,14,15,27,13,19,16,18,17,20,23,21,22,28,35,48,42,41,38,37,36,40,39,45,44,43,47,46/E:(1,2,3)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;d7;s3;s4;;;d5;d6;s7d11;s8;d9s13;d10s14;s11d16;s12;d12;s13;;s23;d24;;s25d26;;;;;s14;;s33;s20s29s30s31;d20;d22;d23s37;s15s21s36;s22s23s26;s21s28;s28s32;d28;s16;s33;s18s27;s17s34;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s41;s42;s44;s45;/rC:2.6371,3.964,0;-.8784,5.2637,0;3.614,4.1776,0;-.0095,4.7687,0;2.3281,3.0129,0;-1.7445,4.7636,0;-8.1445,1.5614,0;-8.3566,.5841,0;4.2888,3.4325,0;-.0066,3.7635,0;-6.4478,1.1984,0;-6.1751,4.2548,0;3.0029,2.2678,0;-1.7415,3.7584,0;-7.194,1.872,0;-7.6104,-.0894,0;3.9866,2.4739,0;-.8726,3.2533,0;-6.6523,.2143,0;-7.1535,4.4613,0;-6.0717,3.2586,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-4.3396,3.2585,0;-6.6445,5.7808,0;-8.4729,4.9703,0;-7.9639,6.2898,0;-2.6076,3.2585,0;6.613,2.1542,0;5.6355,1.9435,0;-7.5587,5.3755,0;-7.6578,3.5973,0;3.2858,.5022,0;2.6938,-.3126,0;-6.9862,2.8502,0;1.736,1.0058,0;-5.2057,2.7586,0;-3.4736,2.7585,0;-4.3396,4.2585,0;-7.8225,-1.0667,0;7.5906,2.365,0;-.8675,1.5033,0;4.6579,1.7327,0;-5.91,-.4558,0;2.3014,4.3346,0;-.8799,5.7637,0;3.7665,4.6538,0;.4224,5.0206,0;1.8391,2.9082,0;-2.1778,5.013,0;-8.5157,1.8965,0;-8.8325,.4309,0;4.7773,3.5394,0;.4279,3.516,0;-5.9725,1.3537,0;-5.8036,4.5894,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-6.4419,5.3236,0;-6.8471,6.2379,0;-6.1874,5.9834,0;-8.6756,5.4274,0;-8.2703,4.5132,0;-8.93,4.7677,0;-7.5068,6.4924,0;-8.4211,6.0871,0;-8.1666,6.7469,0;-2.8576,3.6915,0;-2.3576,2.8255,0;6.5076,2.643,0;6.7184,1.6655,0;5.7409,1.4547,0;5.5301,2.4322,0;-5.2057,2.2586,0;-3.4737,2.2585,0;-8.2987,-1.2192,0;7.7437,2.841,0;
Duplicates	DB12138
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12138.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12138.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12138.sdf