CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186645_p7 (2528508)

Formula C₂₈H₃₆N₇O₄

MW 534.64

InChIKey KVXZTXINLAKEHW-HGWVQDNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.63

logP 3.2969

PSA 131.24

MR 150.89

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.21294

PM7_Total_Energy_ev -6399.86796

PM7_Electronic_Energy_ev -62664.25887

PM7_Dipole_Debye 20.07848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.761

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 568.92

PM7_COSMO_Volue_cubic_ang 653.22

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 10.761

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -7.1555

PM7_Electronigativity_ev 7.1555

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 7.100427159894606

OPENEYE_Name 2-(~{N}-[3-[1-[4-(hydroxyamino)-4-oxo-butyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium

SMILES c1cc(cc2c1ncc(n2)c3cnn(c3)CCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CC[NH2+]C(C)C

Canonical_SMILES ONC(=O)CCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C

InChI 1/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)/p+1/fC28H36N7O4/h29,33H/q+1

InChI_3D 1S/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)/p+1

AuxInfo 1/1/N:19,20,21,22,24,23,2,1,26,25,27,4,5,3,6,7,8,9,28,10,13,14,15,16,11,12,17,18,34,29,30,31,33,32,35,36,37,38,39/E:(1,2)(3,4)(12,13)(23,24)(38,39)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;;s26;s19s20;s8d11;d7;d12s17;s9s25s30;s18;s26s28;s13s14s27;d18;s33;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s37;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;-2.3775,-3.3854,0;-.6424,-3.3855,0;-1.5099,-4.888,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.5129,-2.8829,0;-2.3804,-4.3854,0;-.6365,-4.3906,0;3.4748,-1.0035,0;7.0523,-6.3634,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;6.6457,-5.4498,0;6.2392,-4.5362,0;5.8326,-3.6226,0;-3.2478,-.8853,0;-2.381,-1.3841,0;-4.9812,.1122,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.0468,-6.4682,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;6.4643,-7.1723,0;8.4533,-7.3818,0;-3.2472,-4.8841,0;.2295,-4.8906,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.8105,-3.1353,0;-.2101,-3.1342,0;-1.5114,-5.388,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-5.0466,-1.0039,0;-5.9134,-.5051,0;-5.7294,-1.1879,0;-4.0491,.7296,0;-4.9158,1.2283,0;-4.2331,1.4123,0;-3.8618,-3.9502,0;-4.3631,-4.8155,0;-4.5451,-4.1322,0;.8456,-3.9576,0;1.3456,-4.8237,0;1.5286,-4.1407,0;6.1889,-5.6531,0;7.1025,-5.2465,0;5.7824,-4.7395,0;6.696,-4.3329,0;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.9984,-.4519,0;-3.4972,-1.3187,0;-2.1316,-.9507,0;-2.6304,-1.8175,0;-5.4146,.3616,0;8.3407,-6.0637,0;-3.8651,.0468,0;8.9506,-7.4342,0;-4.3639,-.8199,0;

Duplicates CHEMBL5186645_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p7.sdf

Formula	C₂₈H₃₆N₇O₄
MW	534.64
InChIKey	KVXZTXINLAKEHW-HGWVQDNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.63
logP	3.2969
PSA	131.24
MR	150.89
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.21294
PM7_Total_Energy_ev	-6399.86796
PM7_Electronic_Energy_ev	-62664.25887
PM7_Dipole_Debye	20.07848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.761
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	568.92
PM7_COSMO_Volue_cubic_ang	653.22
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	10.761
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-7.1555
PM7_Electronigativity_ev	7.1555
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	7.100427159894606
OPENEYE_Name	2-(~{N}-[3-[1-[4-(hydroxyamino)-4-oxo-butyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CC[NH2+]C(C)C
Canonical_SMILES	ONC(=O)CCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C
InChI	1/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)/p+1/fC28H36N7O4/h29,33H/q+1
InChI_3D	1S/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)/p+1
AuxInfo	1/1/N:19,20,21,22,24,23,2,1,26,25,27,4,5,3,6,7,8,9,28,10,13,14,15,16,11,12,17,18,34,29,30,31,33,32,35,36,37,38,39/E:(1,2)(3,4)(12,13)(23,24)(38,39)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;;s26;s19s20;s8d11;d7;d12s17;s9s25s30;s18;s26s28;s13s14s27;d18;s33;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s37;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;-2.3775,-3.3854,0;-.6424,-3.3855,0;-1.5099,-4.888,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.5129,-2.8829,0;-2.3804,-4.3854,0;-.6365,-4.3906,0;3.4748,-1.0035,0;7.0523,-6.3634,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;6.6457,-5.4498,0;6.2392,-4.5362,0;5.8326,-3.6226,0;-3.2478,-.8853,0;-2.381,-1.3841,0;-4.9812,.1122,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.0468,-6.4682,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;6.4643,-7.1723,0;8.4533,-7.3818,0;-3.2472,-4.8841,0;.2295,-4.8906,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.8105,-3.1353,0;-.2101,-3.1342,0;-1.5114,-5.388,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-5.0466,-1.0039,0;-5.9134,-.5051,0;-5.7294,-1.1879,0;-4.0491,.7296,0;-4.9158,1.2283,0;-4.2331,1.4123,0;-3.8618,-3.9502,0;-4.3631,-4.8155,0;-4.5451,-4.1322,0;.8456,-3.9576,0;1.3456,-4.8237,0;1.5286,-4.1407,0;6.1889,-5.6531,0;7.1025,-5.2465,0;5.7824,-4.7395,0;6.696,-4.3329,0;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.9984,-.4519,0;-3.4972,-1.3187,0;-2.1316,-.9507,0;-2.6304,-1.8175,0;-5.4146,.3616,0;8.3407,-6.0637,0;-3.8651,.0468,0;8.9506,-7.4342,0;-4.3639,-.8199,0;
Duplicates	CHEMBL5186645_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p7.sdf