CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194842 (2537488)

Formula C₂₈H₂₉N₇O₅S

MW 575.64

InChIKey USCJNFHZPVWTEF-MMUUCWGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.66

logP 3.8835

PSA 179.95

MR 159.187

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.16778

PM7_Total_Energy_ev -6785.45879

PM7_Electronic_Energy_ev -63058.93364

PM7_Dipole_Debye 8.17806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 570.3

PM7_COSMO_Volue_cubic_ang 657.88

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.2865895127118643

OPENEYE_Name 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[4-(thiazolidine-3-carbonyl)phenyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(cc4)C(=O)N5CCSC5

Canonical_SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(cc1)C(=O)N1CSCC1)NC(=O)C1CC1

InChI 1/C28H29N7O5S/c1-29-27(38)23-21(14-22(33-34-23)32-25(36)16-6-7-16)31-20-5-3-4-19(24(20)40-2)26(37)30-18-10-8-17(9-11-18)28(39)35-12-13-41-15-35/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,29,38)(H,30,37)(H2,31,32,33,36)/f/h29-32H

InChI_3D 1S/C28H29N7O5S/c1-29-27(38)23-21(14-22(33-34-23)32-25(36)16-6-7-16)31-20-5-3-4-19(24(20)40-2)26(37)30-18-10-8-17(9-11-18)28(39)35-12-13-41-15-35/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,29,38)(H,30,37)(H2,31,32,33,36)

AuxInfo 1/1/N:27,28,1,2,5,21,22,3,4,6,7,23,24,8,25,26,9,11,10,12,13,16,15,14,20,18,19,17,35,33,32,34,30,29,31,39,37,38,36,40,41/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;;s23;;s20s21s22;;;d15;d16s29;s17s23s25;s12s13;s11s18;s16s20;s19s27;d17;d18;d19;d20;s14s28;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s32;s33;s34;s35;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8928,-7.5104,0;-2.6277,-7.5002,0;-.8677,-1.4924,0;-.8868,-6.5052,0;-2.6218,-6.495,0;;-1.7632,-8.0028,0;-.8706,-3.4976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-1.7735,-9.7528,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-3.5544,-9.8339,0;-4.2268,-10.5741,0;-2.7519,-11.2433,0;-2.5995,1.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;-2.6425,-10.2476,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;3.4668,-.0024,0;-.9105,-10.2579,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-3.7358,-11.4456,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.4616,-7.7636,0;-3.0619,-7.7483,0;-.8669,-.9924,0;-.4516,-6.2591,0;-3.0541,-6.2437,0;-.4327,-.2506,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-3.3017,-9.4024,0;-3.9574,-9.5379,0;-4.559,-10.2004,0;-4.6338,-10.8646,0;-2.7026,-11.7409,0;-2.2519,-11.246,0;-2.4302,1.9681,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;3.8995,-.253,0;

Duplicates CHEMBL5194842;CHEMBL5222404

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194842.sdf

Formula	C₂₈H₂₉N₇O₅S
MW	575.64
InChIKey	USCJNFHZPVWTEF-MMUUCWGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.66
logP	3.8835
PSA	179.95
MR	159.187
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.16778
PM7_Total_Energy_ev	-6785.45879
PM7_Electronic_Energy_ev	-63058.93364
PM7_Dipole_Debye	8.17806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	570.3
PM7_COSMO_Volue_cubic_ang	657.88
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.2865895127118643
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[4-(thiazolidine-3-carbonyl)phenyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(cc4)C(=O)N5CCSC5
Canonical_SMILES	CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(cc1)C(=O)N1CSCC1)NC(=O)C1CC1
InChI	1/C28H29N7O5S/c1-29-27(38)23-21(14-22(33-34-23)32-25(36)16-6-7-16)31-20-5-3-4-19(24(20)40-2)26(37)30-18-10-8-17(9-11-18)28(39)35-12-13-41-15-35/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,29,38)(H,30,37)(H2,31,32,33,36)/f/h29-32H
InChI_3D	1S/C28H29N7O5S/c1-29-27(38)23-21(14-22(33-34-23)32-25(36)16-6-7-16)31-20-5-3-4-19(24(20)40-2)26(37)30-18-10-8-17(9-11-18)28(39)35-12-13-41-15-35/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,29,38)(H,30,37)(H2,31,32,33,36)
AuxInfo	1/1/N:27,28,1,2,5,21,22,3,4,6,7,23,24,8,25,26,9,11,10,12,13,16,15,14,20,18,19,17,35,33,32,34,30,29,31,39,37,38,36,40,41/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;;s23;;s20s21s22;;;d15;d16s29;s17s23s25;s12s13;s11s18;s16s20;s19s27;d17;d18;d19;d20;s14s28;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s32;s33;s34;s35;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8928,-7.5104,0;-2.6277,-7.5002,0;-.8677,-1.4924,0;-.8868,-6.5052,0;-2.6218,-6.495,0;;-1.7632,-8.0028,0;-.8706,-3.4976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-1.7735,-9.7528,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-3.5544,-9.8339,0;-4.2268,-10.5741,0;-2.7519,-11.2433,0;-2.5995,1.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;-2.6425,-10.2476,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;3.4668,-.0024,0;-.9105,-10.2579,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-3.7358,-11.4456,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.4616,-7.7636,0;-3.0619,-7.7483,0;-.8669,-.9924,0;-.4516,-6.2591,0;-3.0541,-6.2437,0;-.4327,-.2506,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-3.3017,-9.4024,0;-3.9574,-9.5379,0;-4.559,-10.2004,0;-4.6338,-10.8646,0;-2.7026,-11.7409,0;-2.2519,-11.246,0;-2.4302,1.9681,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;3.8995,-.253,0;
Duplicates	CHEMBL5194842;CHEMBL5222404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194842.sdf