CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15151_p7 (12271)

Formula C₂₇H₃₅ClN₇OS

MW 541.13

InChIKey PKQXLRYFPSZKDU-RJEHYQAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 3.8598

PSA 108.09

MR 162.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.52677

PM7_Total_Energy_ev -5824.19461

PM7_Electronic_Energy_ev -61967.04825

PM7_Dipole_Debye 13.04742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.415

PM7_LUMO_Energy_ev -3.587

PM7_COSMO_Area_square_ang 494.22

PM7_COSMO_Volue_cubic_ang 641.87

PM7_Electron_Affinity_ev 3.587

PM7_Ionization_Energy_ev 11.415

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -7.501

PM7_Electronigativity_ev 7.501

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 7.187659810935105

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-ium-1-yl)propyl]acetamide

SMILES c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)NCCC[NH+]5CCN(CC5)C)Cl

Canonical_SMILES CN1CC[NH+](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)/p+1/fC27H35ClN7OS/h29,34H/q+1

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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;1.348,1.5202,0;-3.0648,5.7105,0;-4.4428,4.6566,0;-2.4542,4.9122,0;-3.8321,3.8582,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;-4.6636,6.3731,0;1.132,.5438,0;-.1498,3.3879,0;-1.1262,3.604,0;.8266,3.1718,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-4.0561,5.5788,0;-2.8348,3.9821,0;.6105,2.1955,0;2.3016,1.8212,0;-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;-3.2153,6.1873,0;-2.6212,5.9411,0;-4.7815,4.2888,0;-4.8635,4.9267,0;-2.1165,5.281,0;-2.0319,4.6445,0;-3.6844,3.3806,0;-4.2764,3.6289,0;1.4159,-.4298,0;-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;-5.0608,6.0693,0;-4.2665,6.6769,0;-4.9674,6.7702,0;1.6202,.4357,0;.6438,.6518,0;-.0418,3.8761,0;-.2578,2.8997,0;-1.2342,3.1158,0;-1.0181,4.0922,0;1.3148,3.0638,0;.9346,3.66,0;.1337,2.0449,0;-2.8584,3.4827,0;

Duplicates DB15151_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p7.sdf

Formula	C₂₇H₃₅ClN₇OS
MW	541.13
InChIKey	PKQXLRYFPSZKDU-RJEHYQAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	3.8598
PSA	108.09
MR	162.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.52677
PM7_Total_Energy_ev	-5824.19461
PM7_Electronic_Energy_ev	-61967.04825
PM7_Dipole_Debye	13.04742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.415
PM7_LUMO_Energy_ev	-3.587
PM7_COSMO_Area_square_ang	494.22
PM7_COSMO_Volue_cubic_ang	641.87
PM7_Electron_Affinity_ev	3.587
PM7_Ionization_Energy_ev	11.415
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-7.501
PM7_Electronigativity_ev	7.501
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	7.187659810935105
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-ium-1-yl)propyl]acetamide
SMILES	c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)NCCC[NH+]5CCN(CC5)C)Cl
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC27H35ClN7OS/h29,34H/q+1
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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;1.348,1.5202,0;-3.0648,5.7105,0;-4.4428,4.6566,0;-2.4542,4.9122,0;-3.8321,3.8582,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;-4.6636,6.3731,0;1.132,.5438,0;-.1498,3.3879,0;-1.1262,3.604,0;.8266,3.1718,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-4.0561,5.5788,0;-2.8348,3.9821,0;.6105,2.1955,0;2.3016,1.8212,0;-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;-3.2153,6.1873,0;-2.6212,5.9411,0;-4.7815,4.2888,0;-4.8635,4.9267,0;-2.1165,5.281,0;-2.0319,4.6445,0;-3.6844,3.3806,0;-4.2764,3.6289,0;1.4159,-.4298,0;-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;-5.0608,6.0693,0;-4.2665,6.6769,0;-4.9674,6.7702,0;1.6202,.4357,0;.6438,.6518,0;-.0418,3.8761,0;-.2578,2.8997,0;-1.2342,3.1158,0;-1.0181,4.0922,0;1.3148,3.0638,0;.9346,3.66,0;.1337,2.0449,0;-2.8584,3.4827,0;
Duplicates	DB15151_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15151_p7.sdf