CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187998_p7 (2529939)

Formula C₃₀H₄₀N₇O₄

MW 562.69

InChIKey ZXPCBIFWQMMSJO-DCDDVCGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 5

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 3.62

logP 4.0771

PSA 131.24

MR 160.504

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.03394

PM7_Total_Energy_ev -6700.03369

PM7_Electronic_Energy_ev -72641.77415

PM7_Dipole_Debye 12.96403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 544.86

PM7_COSMO_Volue_cubic_ang 705.52

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -7.2915

PM7_Electronigativity_ev 7.2915

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 7.5552042418644305

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

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

Canonical_SMILES ONC(=O)CCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C

InChI 1/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)/p+1/fC30H40N7O4/h31,35H/q+1

InChI_3D 1S/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)/p+1

AuxInfo 1/1/N:19,20,21,22,25,24,26,23,2,1,28,27,29,4,5,3,6,7,8,9,30,10,13,14,15,16,11,12,17,18,36,31,32,33,35,34,37,38,39,40,41/E:(1,2)(3,4)(14,15)(25,26)(40,41)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;;s28;s19s20;s8d11;d7;d12s17;s9s27s32;s18;s28s30;s13s14s29;d18;s35;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;s28;s29;s29;s30;s35;s36;s39;s36;/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;7.8654,-8.1907,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;7.4588,-7.2771,0;7.0523,-6.3634,0;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;8.8599,-8.2954,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;7.2774,-8.9996,0;9.2664,-9.2091,0;-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;7.002,-7.4803,0;7.9156,-7.0738,0;6.5954,-6.5667,0;7.5091,-6.1602,0;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;9.1538,-7.891,0;-3.8651,.0468,0;9.7637,-9.2614,0;-4.3639,-.8199,0;

Duplicates CHEMBL5187998_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p7.sdf

Formula	C₃₀H₄₀N₇O₄
MW	562.69
InChIKey	ZXPCBIFWQMMSJO-DCDDVCGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	5
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	3.62
logP	4.0771
PSA	131.24
MR	160.504
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.03394
PM7_Total_Energy_ev	-6700.03369
PM7_Electronic_Energy_ev	-72641.77415
PM7_Dipole_Debye	12.96403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	544.86
PM7_COSMO_Volue_cubic_ang	705.52
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-7.2915
PM7_Electronigativity_ev	7.2915
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	7.5552042418644305
OPENEYE_Name	2-(~{N}-[3-[1-[6-(hydroxyamino)-6-oxo-hexyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CC[NH2+]C(C)C
Canonical_SMILES	ONC(=O)CCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C
InChI	1/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)/p+1/fC30H40N7O4/h31,35H/q+1
InChI_3D	1S/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)/p+1
AuxInfo	1/1/N:19,20,21,22,25,24,26,23,2,1,28,27,29,4,5,3,6,7,8,9,30,10,13,14,15,16,11,12,17,18,36,31,32,33,35,34,37,38,39,40,41/E:(1,2)(3,4)(14,15)(25,26)(40,41)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;;s28;s19s20;s8d11;d7;d12s17;s9s27s32;s18;s28s30;s13s14s29;d18;s35;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;s28;s29;s29;s30;s35;s36;s39;s36;/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;7.8654,-8.1907,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;7.4588,-7.2771,0;7.0523,-6.3634,0;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;8.8599,-8.2954,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;7.2774,-8.9996,0;9.2664,-9.2091,0;-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;7.002,-7.4803,0;7.9156,-7.0738,0;6.5954,-6.5667,0;7.5091,-6.1602,0;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;9.1538,-7.891,0;-3.8651,.0468,0;9.7637,-9.2614,0;-4.3639,-.8199,0;
Duplicates	CHEMBL5187998_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p7.sdf