CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198491 (2541414)

Formula C₂₉H₃₀ClN₇O₂S

MW 576.11

InChIKey LNIICUXUOAFIAD-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 5.7876

PSA 155.53

MR 163.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.57443

PM7_Total_Energy_ev -6303.74388

PM7_Electronic_Energy_ev -68069.95619

PM7_Dipole_Debye 15.31254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 484.6

PM7_COSMO_Volue_cubic_ang 684.76

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 3.4332285386859285

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[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]acetyl]amino]butanamide

SMILES c1ccc(c(c1)N)NC(=O)CCCNC(=O)CC2c3nnc(n3-c4c(c(c(s4)C)C)C(=N2)c5ccc(cc5)Cl)C

Canonical_SMILES O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)NCCCC(=O)Nc1ccccc1N

InChI 1/C29H30ClN7O2S/c1-16-17(2)40-29-26(16)27(19-10-12-20(30)13-11-19)34-23(28-36-35-18(3)37(28)29)15-25(39)32-14-6-9-24(38)33-22-8-5-4-7-21(22)31/h4-5,7-8,10-13,23H,6,9,14-15,31H2,1-3H3,(H,32,39)(H,33,38)/f/h32-33H

InChI_3D 1S/C29H30ClN7O2S/c1-16-17(2)40-29-26(16)27(19-10-12-20(30)13-11-19)34-23(28-36-35-18(3)37(28)29)15-25(39)32-14-6-9-24(38)33-22-8-5-4-7-21(22)31/h4-5,7-8,10-13,23H,6,9,14-15,31H2,1-3H3,(H,32,39)(H,33,38)/t23-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,28,5,6,27,3,4,7,8,29,26,11,15,18,9,14,12,13,22,21,20,10,19,17,16,40,34,36,35,32,31,30,33,38,37,39/E:(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;;s10;d5;d6s12;s7d8;d11;d10;;;s9s10;;;s17;s11;s15;s18;s20s22;s21;s27;s28;d17;d18s30;d19s22;s16s17s18;s12;s13s21;s20s29;d20;d21;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s36;/rC:4.932,9.6994,0;3.9775,9.4011,0;-3.2111,.2728,0;-2.1358,1.6343,0;5.6716,9.0262,0;3.7603,8.4196,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;5.4544,8.0447,0;4.4977,7.7365,0;-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;1.5101,2.2524,0;3.328,6.459,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.294,1.2761,0;3.1119,5.4826,0;2.8958,4.5063,0;2.6798,3.5299,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;6.1939,7.3716,0;4.2816,6.7601,0;2.4637,2.5535,0;.7726,2.9278,0;2.5904,7.1343,0;-1.0396,-3.064,0;-4.6456,2.511,0;5.0401,10.1876,0;3.6093,9.7393,0;-3.2826,-.2221,0;-1.671,1.8185,0;6.1481,9.1774,0;3.2831,8.2705,0;-4.464,.7095,0;-2.8511,2.7519,0;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;1.7822,1.168,0;.8058,1.3841,0;2.6237,5.5907,0;3.6001,5.3746,0;2.4076,4.6143,0;3.384,4.3982,0;2.1916,3.6379,0;3.168,3.4218,0;6.0873,6.8831,0;6.6702,7.5235,0;4.6503,6.4224,0;2.8325,2.2159,0;

Duplicates CHEMBL5198491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198491.sdf

Formula	C₂₉H₃₀ClN₇O₂S
MW	576.11
InChIKey	LNIICUXUOAFIAD-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	5.7876
PSA	155.53
MR	163.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.57443
PM7_Total_Energy_ev	-6303.74388
PM7_Electronic_Energy_ev	-68069.95619
PM7_Dipole_Debye	15.31254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	484.6
PM7_COSMO_Volue_cubic_ang	684.76
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	3.4332285386859285
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[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]acetyl]amino]butanamide
SMILES	c1ccc(c(c1)N)NC(=O)CCCNC(=O)CC2c3nnc(n3-c4c(c(c(s4)C)C)C(=N2)c5ccc(cc5)Cl)C
Canonical_SMILES	O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)NCCCC(=O)Nc1ccccc1N
InChI	1/C29H30ClN7O2S/c1-16-17(2)40-29-26(16)27(19-10-12-20(30)13-11-19)34-23(28-36-35-18(3)37(28)29)15-25(39)32-14-6-9-24(38)33-22-8-5-4-7-21(22)31/h4-5,7-8,10-13,23H,6,9,14-15,31H2,1-3H3,(H,32,39)(H,33,38)/f/h32-33H
InChI_3D	1S/C29H30ClN7O2S/c1-16-17(2)40-29-26(16)27(19-10-12-20(30)13-11-19)34-23(28-36-35-18(3)37(28)29)15-25(39)32-14-6-9-24(38)33-22-8-5-4-7-21(22)31/h4-5,7-8,10-13,23H,6,9,14-15,31H2,1-3H3,(H,32,39)(H,33,38)/t23-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,28,5,6,27,3,4,7,8,29,26,11,15,18,9,14,12,13,22,21,20,10,19,17,16,40,34,36,35,32,31,30,33,38,37,39/E:(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;;s10;d5;d6s12;s7d8;d11;d10;;;s9s10;;;s17;s11;s15;s18;s20s22;s21;s27;s28;d17;d18s30;d19s22;s16s17s18;s12;s13s21;s20s29;d20;d21;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s36;/rC:4.932,9.6994,0;3.9775,9.4011,0;-3.2111,.2728,0;-2.1358,1.6343,0;5.6716,9.0262,0;3.7603,8.4196,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;5.4544,8.0447,0;4.4977,7.7365,0;-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;1.5101,2.2524,0;3.328,6.459,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.294,1.2761,0;3.1119,5.4826,0;2.8958,4.5063,0;2.6798,3.5299,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;6.1939,7.3716,0;4.2816,6.7601,0;2.4637,2.5535,0;.7726,2.9278,0;2.5904,7.1343,0;-1.0396,-3.064,0;-4.6456,2.511,0;5.0401,10.1876,0;3.6093,9.7393,0;-3.2826,-.2221,0;-1.671,1.8185,0;6.1481,9.1774,0;3.2831,8.2705,0;-4.464,.7095,0;-2.8511,2.7519,0;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;1.7822,1.168,0;.8058,1.3841,0;2.6237,5.5907,0;3.6001,5.3746,0;2.4076,4.6143,0;3.384,4.3982,0;2.1916,3.6379,0;3.168,3.4218,0;6.0873,6.8831,0;6.6702,7.5235,0;4.6503,6.4224,0;2.8325,2.2159,0;
Duplicates	CHEMBL5198491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198491.sdf