CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15151_p0 (12270)

Formula C₂₇H₃₄ClN₇OS

MW 540.13

InChIKey PKQXLRYFPSZKDU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 3.6456

PSA 106.89

MR 161.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.54539

PM7_Total_Energy_ev -5816.1622

PM7_Electronic_Energy_ev -62094.86801

PM7_Dipole_Debye 11.97217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 485.34

PM7_COSMO_Volue_cubic_ang 655.64

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 3.5945759532595325

OPENEYE_Name 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[3-(4-methylpiperazin-1-yl)propyl]acetamide

SMILES c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)NCCCN5CCN(CC5)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C

InChI 1/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/f/h29H

InChI_3D 1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1

AuxInfo 1/1/N:20,21,22,23,25,1,2,3,4,27,26,15,16,17,18,24,7,9,12,5,8,19,14,6,13,11,10,37,34,30,29,28,32,33,31,35,36/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d7;d6;;;s5s6;;;;s15;s16;s11;s7;s9;s12;;s14s19;;s25;s25;d11;d12s28;d13s19;s10s11s12;s15s16s23;s17s18s26;s14s27;d14;s9s10;s8;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;3.6659,-.417,0;9.6784,-.3842,0;9.6685,1.3506,0;8.6733,-.3899,0;8.6634,1.3449,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;11.171,.4917,0;2.6659,-.4227,0;6.1609,.4633,0;7.1609,.4689,0;5.1609,.4576,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;10.171,.4861,0;8.1609,.4746,0;4.1609,.4519,0;4.1708,-1.2801,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;-4.464,.7095,0;-2.8511,2.7519,0;10.1495,-.5516,0;9.5948,-.8771,0;9.5793,1.8426,0;10.1377,1.5234,0;8.7639,-.8816,0;8.2051,-.5654,0;8.1933,1.515,0;8.7484,1.8376,0;1.0239,.0556,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;11.1682,.9917,0;11.1739,-.0083,0;11.671,.4946,0;2.6687,-.9226,0;2.663,.0773,0;6.1637,-.0367,0;6.1581,.9632,0;7.158,.9689,0;7.1637,-.0311,0;5.1638,-.0424,0;5.1581,.9576,0;3.9085,.8835,0;

Duplicates DB15151_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p0.sdf

Formula	C₂₇H₃₄ClN₇OS
MW	540.13
InChIKey	PKQXLRYFPSZKDU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	3.6456
PSA	106.89
MR	161.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.54539
PM7_Total_Energy_ev	-5816.1622
PM7_Electronic_Energy_ev	-62094.86801
PM7_Dipole_Debye	11.97217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	485.34
PM7_COSMO_Volue_cubic_ang	655.64
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	3.5945759532595325
OPENEYE_Name	2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILES	c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)NCCCN5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
InChI	1/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/f/h29H
InChI_3D	1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1
AuxInfo	1/1/N:20,21,22,23,25,1,2,3,4,27,26,15,16,17,18,24,7,9,12,5,8,19,14,6,13,11,10,37,34,30,29,28,32,33,31,35,36/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d7;d6;;;s5s6;;;;s15;s16;s11;s7;s9;s12;;s14s19;;s25;s25;d11;d12s28;d13s19;s10s11s12;s15s16s23;s17s18s26;s14s27;d14;s9s10;s8;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;3.6659,-.417,0;9.6784,-.3842,0;9.6685,1.3506,0;8.6733,-.3899,0;8.6634,1.3449,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;11.171,.4917,0;2.6659,-.4227,0;6.1609,.4633,0;7.1609,.4689,0;5.1609,.4576,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;10.171,.4861,0;8.1609,.4746,0;4.1609,.4519,0;4.1708,-1.2801,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;-4.464,.7095,0;-2.8511,2.7519,0;10.1495,-.5516,0;9.5948,-.8771,0;9.5793,1.8426,0;10.1377,1.5234,0;8.7639,-.8816,0;8.2051,-.5654,0;8.1933,1.515,0;8.7484,1.8376,0;1.0239,.0556,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;11.1682,.9917,0;11.1739,-.0083,0;11.671,.4946,0;2.6687,-.9226,0;2.663,.0773,0;6.1637,-.0367,0;6.1581,.9632,0;7.158,.9689,0;7.1637,-.0311,0;5.1638,-.0424,0;5.1581,.9576,0;3.9085,.8835,0;
Duplicates	DB15151_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p0.sdf