CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189913 (2532057)

Formula C₂₆H₂₇N₇O₅

MW 517.54

InChIKey KVFGSUKCYYMXMW-JDICHPSENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.17

logP 3.5496

PSA 163.44

MR 140.087

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.66445

PM7_Total_Energy_ev -6336.26595

PM7_Electronic_Energy_ev -56546.02982

PM7_Dipole_Debye 5.75801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 528.34

PM7_COSMO_Volue_cubic_ang 597.01

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.290258004198924

OPENEYE_Name 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[4-(methylcarbamoyl)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)NC

Canonical_SMILES COc1c(cccc1C(=O)Nc1ccc(cc1)C(=O)NC)Nc1cc(nnc1C(=O)NC)NC(=O)C1CC1

InChI 1/C26H27N7O5/c1-27-23(34)14-9-11-16(12-10-14)29-25(36)17-5-4-6-18(22(17)38-3)30-19-13-20(31-24(35)15-7-8-15)32-33-21(19)26(37)28-2/h4-6,9-13,15H,7-8H2,1-3H3,(H,27,34)(H,28,37)(H,29,36)(H2,30,31,32,35)/f/h27-31H

InChI_3D 1S/C26H27N7O5/c1-27-23(34)14-9-11-16(12-10-14)29-25(36)17-5-4-6-18(22(17)38-3)30-19-13-20(31-24(35)15-7-8-15)32-33-21(19)26(37)28-2/h4-6,9-13,15H,7-8H2,1-3H3,(H,27,34)(H,28,37)(H,29,36)(H2,30,31,32,35)

AuxInfo 1/1/N:24,25,26,1,2,5,21,22,3,4,6,7,8,9,23,11,10,12,13,16,15,14,17,20,18,19,32,33,30,29,31,28,27,34,37,35,36,38/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;s20s21s22;;;;d15;d16s27;s12s13;s11s18;s16s20;s17s24;s19s25;d17;d18;d19;d20;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;s32;s33;/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;-1.7691,-9.0028,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.5995,1.4976,0;-2.6439,-10.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;-2.638,-9.4977,0;3.4668,-.0024,0;-.906,-9.5079,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-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;-2.4302,1.9681,0;-3.1439,-10.4947,0;-2.144,-10.5006,0;-2.6469,-10.9976,0;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;-3.0696,-9.2451,0;3.8995,-.253,0;

Duplicates CHEMBL5189913;CHEMBL5222055

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189913.sdf

Formula	C₂₆H₂₇N₇O₅
MW	517.54
InChIKey	KVFGSUKCYYMXMW-JDICHPSENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.17
logP	3.5496
PSA	163.44
MR	140.087
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.66445
PM7_Total_Energy_ev	-6336.26595
PM7_Electronic_Energy_ev	-56546.02982
PM7_Dipole_Debye	5.75801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	528.34
PM7_COSMO_Volue_cubic_ang	597.01
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.290258004198924
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[4-(methylcarbamoyl)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)NC
Canonical_SMILES	COc1c(cccc1C(=O)Nc1ccc(cc1)C(=O)NC)Nc1cc(nnc1C(=O)NC)NC(=O)C1CC1
InChI	1/C26H27N7O5/c1-27-23(34)14-9-11-16(12-10-14)29-25(36)17-5-4-6-18(22(17)38-3)30-19-13-20(31-24(35)15-7-8-15)32-33-21(19)26(37)28-2/h4-6,9-13,15H,7-8H2,1-3H3,(H,27,34)(H,28,37)(H,29,36)(H2,30,31,32,35)/f/h27-31H
InChI_3D	1S/C26H27N7O5/c1-27-23(34)14-9-11-16(12-10-14)29-25(36)17-5-4-6-18(22(17)38-3)30-19-13-20(31-24(35)15-7-8-15)32-33-21(19)26(37)28-2/h4-6,9-13,15H,7-8H2,1-3H3,(H,27,34)(H,28,37)(H,29,36)(H2,30,31,32,35)
AuxInfo	1/1/N:24,25,26,1,2,5,21,22,3,4,6,7,8,9,23,11,10,12,13,16,15,14,17,20,18,19,32,33,30,29,31,28,27,34,37,35,36,38/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;s20s21s22;;;;d15;d16s27;s12s13;s11s18;s16s20;s17s24;s19s25;d17;d18;d19;d20;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;s32;s33;/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;-1.7691,-9.0028,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.5995,1.4976,0;-2.6439,-10.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;-2.638,-9.4977,0;3.4668,-.0024,0;-.906,-9.5079,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-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;-2.4302,1.9681,0;-3.1439,-10.4947,0;-2.144,-10.5006,0;-2.6469,-10.9976,0;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;-3.0696,-9.2451,0;3.8995,-.253,0;
Duplicates	CHEMBL5189913;CHEMBL5222055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189913.sdf