CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191508 (2533841)

Formula C₂₉H₃₃N₇O₆

MW 575.62

InChIKey ITHVYCKTQCDGNM-COVPAHBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.11

logP 3.6994

PSA 164.83

MR 155.681

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.16662

PM7_Total_Energy_ev -7080.26278

PM7_Electronic_Energy_ev -65616.98503

PM7_Dipole_Debye 5.91751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.736

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 586.97

PM7_COSMO_Volue_cubic_ang 662.56

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 7.736

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 2.9258527819548874

OPENEYE_Name 6-(cyclopropanecarbonylamino)-4-[3-[[4-[[(2~{S})-1,4-dioxan-2-yl]methylamino]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)NCC5COCCO5

Canonical_SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(cc1)NC[C@H]1COCCO1)NC(=O)C1CC1

InChI 1/C29H33N7O6/c1-30-29(39)25-23(14-24(35-36-25)34-27(37)17-6-7-17)33-22-5-3-4-21(26(22)40-2)28(38)32-19-10-8-18(9-11-19)31-15-20-16-41-12-13-42-20/h3-5,8-11,14,17,20,31H,6-7,12-13,15-16H2,1-2H3,(H,30,39)(H,32,38)(H2,33,34,35,37)/f/h30,32-34H

InChI_3D 1S/C29H33N7O6/c1-30-29(39)25-23(14-24(35-36-25)34-27(37)17-6-7-17)33-22-5-3-4-21(26(22)40-2)28(38)32-19-10-8-18(9-11-19)31-15-20-16-41-12-13-42-20/h3-5,8-11,14,17,20,31H,6-7,12-13,15-16H2,1-2H3,(H,30,39)(H,32,38)(H2,33,34,35,37)/t20-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,20,21,6,7,4,5,22,23,8,29,24,25,11,10,26,9,12,13,16,15,14,19,17,18,36,34,33,32,35,31,30,39,37,38,42,40,41/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;s4d5;s6d7;d3;d8;d9s12;s13;s8;s9;s15;;;s20;;s22;;s19s20s21;s24;;;s26;d15;d16s30;s12s13;s10s17;s11s29;s16s19;s18s27;d17;d18;d19;s22s24;s23s26;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s32;s33;s34;s35;s36;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8677,-1.4924,0;-2.6217,-6.4848,0;-.8868,-6.495,0;-2.6277,-7.49,0;-.8927,-7.5002,0;;-.8706,-3.4976,0;-1.7513,-5.9924,0;-1.7632,-8.0028,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-4.8656,-12.2399,0;-3.8742,-12.075,0;-5.1502,-10.5286,0;-2.5995,1.4976,0;-4.1587,-10.3637,0;3.4682,.9976,0;1.7364,-3.0079,0;-2.638,-9.4977,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-1.7691,-9.0028,0;-.8675,1.5026,0;3.4668,-.0024,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;-5.4988,-11.4658,0;-3.5158,-11.1361,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.8669,-.9924,0;-3.0529,-6.2316,0;-.4526,-6.247,0;-3.0629,-7.7361,0;-.4604,-7.7515,0;-.4327,-.2506,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-5.3015,-12.4848,0;-4.6997,-12.7115,0;-3.88,-12.575,0;-3.383,-12.1685,0;-5.1458,-10.0286,0;-5.6419,-10.4379,0;-2.4302,1.9681,0;-4.3261,-9.8925,0;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;-2.3906,-9.9321,0;-2.8855,-9.0632,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-1.3376,-9.2553,0;-.8689,2.0026,0;3.8995,-.253,0;

Duplicates CHEMBL5191508;CHEMBL5200056;CHEMBL5222420;CHEMBL5222516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191508.sdf

Formula	C₂₉H₃₃N₇O₆
MW	575.62
InChIKey	ITHVYCKTQCDGNM-COVPAHBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.11
logP	3.6994
PSA	164.83
MR	155.681
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.16662
PM7_Total_Energy_ev	-7080.26278
PM7_Electronic_Energy_ev	-65616.98503
PM7_Dipole_Debye	5.91751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.736
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	586.97
PM7_COSMO_Volue_cubic_ang	662.56
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	7.736
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	2.9258527819548874
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[3-[[4-[[(2~{S})-1,4-dioxan-2-yl]methylamino]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)NCC5COCCO5
Canonical_SMILES	CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(cc1)NC[C@H]1COCCO1)NC(=O)C1CC1
InChI	1/C29H33N7O6/c1-30-29(39)25-23(14-24(35-36-25)34-27(37)17-6-7-17)33-22-5-3-4-21(26(22)40-2)28(38)32-19-10-8-18(9-11-19)31-15-20-16-41-12-13-42-20/h3-5,8-11,14,17,20,31H,6-7,12-13,15-16H2,1-2H3,(H,30,39)(H,32,38)(H2,33,34,35,37)/f/h30,32-34H
InChI_3D	1S/C29H33N7O6/c1-30-29(39)25-23(14-24(35-36-25)34-27(37)17-6-7-17)33-22-5-3-4-21(26(22)40-2)28(38)32-19-10-8-18(9-11-19)31-15-20-16-41-12-13-42-20/h3-5,8-11,14,17,20,31H,6-7,12-13,15-16H2,1-2H3,(H,30,39)(H,32,38)(H2,33,34,35,37)/t20-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,20,21,6,7,4,5,22,23,8,29,24,25,11,10,26,9,12,13,16,15,14,19,17,18,36,34,33,32,35,31,30,39,37,38,42,40,41/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;s4d5;s6d7;d3;d8;d9s12;s13;s8;s9;s15;;;s20;;s22;;s19s20s21;s24;;;s26;d15;d16s30;s12s13;s10s17;s11s29;s16s19;s18s27;d17;d18;d19;s22s24;s23s26;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s32;s33;s34;s35;s36;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8677,-1.4924,0;-2.6217,-6.4848,0;-.8868,-6.495,0;-2.6277,-7.49,0;-.8927,-7.5002,0;;-.8706,-3.4976,0;-1.7513,-5.9924,0;-1.7632,-8.0028,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-4.8656,-12.2399,0;-3.8742,-12.075,0;-5.1502,-10.5286,0;-2.5995,1.4976,0;-4.1587,-10.3637,0;3.4682,.9976,0;1.7364,-3.0079,0;-2.638,-9.4977,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-1.7691,-9.0028,0;-.8675,1.5026,0;3.4668,-.0024,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;-5.4988,-11.4658,0;-3.5158,-11.1361,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.8669,-.9924,0;-3.0529,-6.2316,0;-.4526,-6.247,0;-3.0629,-7.7361,0;-.4604,-7.7515,0;-.4327,-.2506,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-5.3015,-12.4848,0;-4.6997,-12.7115,0;-3.88,-12.575,0;-3.383,-12.1685,0;-5.1458,-10.0286,0;-5.6419,-10.4379,0;-2.4302,1.9681,0;-4.3261,-9.8925,0;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;-2.3906,-9.9321,0;-2.8855,-9.0632,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-1.3376,-9.2553,0;-.8689,2.0026,0;3.8995,-.253,0;
Duplicates	CHEMBL5191508;CHEMBL5200056;CHEMBL5222420;CHEMBL5222516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191508.sdf