CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191744_p7 (2534082)

Formula C₃₃H₄₆N₇O₄

MW 604.77

InChIKey ZCVBFVHTDQMQLA-BGLHFABUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 20

Unbranched_Chain 8

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 3

XLogP3 0

XLogP 5.1

logP 5.2474

PSA 131.24

MR 174.925

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.24842

PM7_Total_Energy_ev -7149.35841

PM7_Electronic_Energy_ev -80555.42211

PM7_Dipole_Debye 30.87304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.576

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 604.9

PM7_COSMO_Volue_cubic_ang 780.02

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 10.576

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -7.148

PM7_Electronigativity_ev 7.148

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 7.452436406067678

OPENEYE_Name 2-(~{N}-[3-[1-[9-(hydroxyamino)-9-oxo-nonyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium

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

Canonical_SMILES ONC(=O)CCCCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C

InChI 1/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)/p+1/fC33H46N7O4/h34,38H/q+1

InChI_3D 1S/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)/p+1

AuxInfo 1/1/N:19,20,21,22,26,27,25,28,24,29,23,2,1,31,30,32,4,5,3,6,7,8,9,33,10,13,14,15,16,11,12,17,18,39,34,35,36,38,37,40,41,42,43,44/E:(1,2)(3,4)(17,18)(28,29)(43,44)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;s27;s28;s29;;s31;s19s20;s8d11;d7;d12s17;s9s30s35;s18;s31s33;s13s14s32;d18;s38;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;s30;s31;s31;s32;s32;s33;s38;s39;s42;s39;/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;9.085,-10.9316,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;8.6785,-10.018,0;8.2719,-9.1043,0;7.8654,-8.1907,0;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;10.0795,-11.0363,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;8.4971,-11.7405,0;10.4861,-11.9499,0;-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;8.2216,-10.2212,0;9.1353,-9.8147,0;7.8151,-9.3076,0;8.7287,-8.9011,0;7.4085,-8.394,0;8.3222,-7.9874,0;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;10.3735,-10.6319,0;-3.8651,.0468,0;10.9833,-12.0023,0;-4.3639,-.8199,0;

Duplicates CHEMBL5191744_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p7.sdf

Formula	C₃₃H₄₆N₇O₄
MW	604.77
InChIKey	ZCVBFVHTDQMQLA-BGLHFABUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	20
Unbranched_Chain	8
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	3
XLogP3	0
XLogP	5.1
logP	5.2474
PSA	131.24
MR	174.925
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.24842
PM7_Total_Energy_ev	-7149.35841
PM7_Electronic_Energy_ev	-80555.42211
PM7_Dipole_Debye	30.87304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.576
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	604.9
PM7_COSMO_Volue_cubic_ang	780.02
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	10.576
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-7.148
PM7_Electronigativity_ev	7.148
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	7.452436406067678
OPENEYE_Name	2-(~{N}-[3-[1-[9-(hydroxyamino)-9-oxo-nonyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCCCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CC[NH2+]C(C)C
Canonical_SMILES	ONC(=O)CCCCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C
InChI	1/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)/p+1/fC33H46N7O4/h34,38H/q+1
InChI_3D	1S/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)/p+1
AuxInfo	1/1/N:19,20,21,22,26,27,25,28,24,29,23,2,1,31,30,32,4,5,3,6,7,8,9,33,10,13,14,15,16,11,12,17,18,39,34,35,36,38,37,40,41,42,43,44/E:(1,2)(3,4)(17,18)(28,29)(43,44)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;s27;s28;s29;;s31;s19s20;s8d11;d7;d12s17;s9s30s35;s18;s31s33;s13s14s32;d18;s38;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;s30;s31;s31;s32;s32;s33;s38;s39;s42;s39;/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;9.085,-10.9316,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;8.6785,-10.018,0;8.2719,-9.1043,0;7.8654,-8.1907,0;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;10.0795,-11.0363,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;8.4971,-11.7405,0;10.4861,-11.9499,0;-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;8.2216,-10.2212,0;9.1353,-9.8147,0;7.8151,-9.3076,0;8.7287,-8.9011,0;7.4085,-8.394,0;8.3222,-7.9874,0;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;10.3735,-10.6319,0;-3.8651,.0468,0;10.9833,-12.0023,0;-4.3639,-.8199,0;
Duplicates	CHEMBL5191744_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p7.sdf