CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189220 (2531279)

Formula C₂₇H₂₉N₇O₅

MW 531.57

InChIKey UUBDKKZVJCTHOR-VQABPRIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 3

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 1.57

logP 3.9397

PSA 163.44

MR 144.894

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.74874

PM7_Total_Energy_ev -6486.31031

PM7_Electronic_Energy_ev -58738.09355

PM7_Dipole_Debye 5.76367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 546.77

PM7_COSMO_Volue_cubic_ang 618.69

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.287630265057079

OPENEYE_Name 6-(cyclopropanecarbonylamino)-4-[3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]-2-methoxy-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)NCC

Canonical_SMILES CCNC(=O)c1ccc(cc1)NC(=O)c1cccc(c1OC)Nc1cc(nnc1C(=O)NC)NC(=O)C1CC1

InChI 1/C27H29N7O5/c1-4-29-24(35)15-10-12-17(13-11-15)30-26(37)18-6-5-7-19(23(18)39-3)31-20-14-21(32-25(36)16-8-9-16)33-34-22(20)27(38)28-2/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,28,38)(H,29,35)(H,30,37)(H2,31,32,33,36)/f/h28-32H

InChI_3D 1S/C27H29N7O5/c1-4-29-24(35)15-10-12-17(13-11-15)30-26(37)18-6-5-7-19(23(18)39-3)31-20-14-21(32-25(36)16-8-9-16)33-34-22(20)27(38)28-2/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,28,38)(H,29,35)(H,30,37)(H2,31,32,33,36)

AuxInfo 1/1/N:24,25,26,27,1,2,5,21,22,3,4,6,7,8,9,23,11,10,12,13,16,15,14,17,20,18,19,34,33,31,30,32,29,28,35,38,36,37,39/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;s20s21s22;;;;s24;d15;d16s28;s12s13;s11s18;s16s20;s17s27;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;s27;s27;s30;s31;s32;s33;s34;/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;-2.5995,1.4976,0;-4.3686,-9.2374,0;3.4682,.9976,0;1.7364,-3.0079,0;-3.5055,-9.7425,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;-2.6425,-10.2476,0;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;-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;-4.6211,-9.669,0;-4.116,-8.8059,0;-4.8001,-8.9849,0;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;-3.253,-9.311,0;-3.7581,-10.1741,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;-2.6454,-10.7476,0;3.8995,-.253,0;

Duplicates CHEMBL5189220;CHEMBL5221775

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189220.sdf

Formula	C₂₇H₂₉N₇O₅
MW	531.57
InChIKey	UUBDKKZVJCTHOR-VQABPRIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	3
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	1.57
logP	3.9397
PSA	163.44
MR	144.894
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.74874
PM7_Total_Energy_ev	-6486.31031
PM7_Electronic_Energy_ev	-58738.09355
PM7_Dipole_Debye	5.76367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	546.77
PM7_COSMO_Volue_cubic_ang	618.69
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.287630265057079
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]-2-methoxy-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)NCC
Canonical_SMILES	CCNC(=O)c1ccc(cc1)NC(=O)c1cccc(c1OC)Nc1cc(nnc1C(=O)NC)NC(=O)C1CC1
InChI	1/C27H29N7O5/c1-4-29-24(35)15-10-12-17(13-11-15)30-26(37)18-6-5-7-19(23(18)39-3)31-20-14-21(32-25(36)16-8-9-16)33-34-22(20)27(38)28-2/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,28,38)(H,29,35)(H,30,37)(H2,31,32,33,36)/f/h28-32H
InChI_3D	1S/C27H29N7O5/c1-4-29-24(35)15-10-12-17(13-11-15)30-26(37)18-6-5-7-19(23(18)39-3)31-20-14-21(32-25(36)16-8-9-16)33-34-22(20)27(38)28-2/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,28,38)(H,29,35)(H,30,37)(H2,31,32,33,36)
AuxInfo	1/1/N:24,25,26,27,1,2,5,21,22,3,4,6,7,8,9,23,11,10,12,13,16,15,14,17,20,18,19,34,33,31,30,32,29,28,35,38,36,37,39/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;s20s21s22;;;;s24;d15;d16s28;s12s13;s11s18;s16s20;s17s27;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;s27;s27;s30;s31;s32;s33;s34;/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;-2.5995,1.4976,0;-4.3686,-9.2374,0;3.4682,.9976,0;1.7364,-3.0079,0;-3.5055,-9.7425,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;-2.6425,-10.2476,0;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;-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;-4.6211,-9.669,0;-4.116,-8.8059,0;-4.8001,-8.9849,0;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;-3.253,-9.311,0;-3.7581,-10.1741,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;-2.6454,-10.7476,0;3.8995,-.253,0;
Duplicates	CHEMBL5189220;CHEMBL5221775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189220.sdf