CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191956 (2534311)

Formula C₂₈H₃₂N₆O₄

MW 516.6

InChIKey WUPDRBBYEINKAK-BQHFDJSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 5.7089

PSA 130.4

MR 147.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.1672

PM7_Total_Energy_ev -6167.73985

PM7_Electronic_Energy_ev -54676.74648

PM7_Dipole_Debye 5.04173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 554.09

PM7_COSMO_Volue_cubic_ang 624.43

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 2.441862047399605

OPENEYE_Name 8-(hydroxyamino)-~{N}-[3-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-8-oxo-octanamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4ccc(cc4OC)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(c(c1)OC)Nc1nccc(n1)c1cn(c2c1cccc2)C

InChI 1/C28H32N6O4/c1-34-18-21(20-9-7-8-10-24(20)34)22-15-16-29-28(31-22)32-23-14-13-19(17-25(23)38-2)30-26(35)11-5-3-4-6-12-27(36)33-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,33,36)(H,29,31,32)/f/h30,32-33H

InChI_3D 1S/C28H32N6O4/c1-34-18-21(20-9-7-8-10-24(20)34)22-15-16-29-28(31-22)32-23-14-13-19(17-25(23)38-2)30-26(35)11-5-3-4-6-12-27(36)33-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,33,36)(H,29,31,32)

AuxInfo 1/1/N:21,22,27,28,25,26,1,2,3,4,23,24,5,6,7,9,8,10,14,11,12,17,15,13,16,19,20,18,29,33,30,32,34,31,35,36,37,38/F:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;;d3;d10s11;d4s11;s5d8;s6;s8d15;s7s12;;;;;;s19;s20;s23;s24;s25;s26s27;s9d18;d17s18;s10s13s21;s15s18;s14s19;s20;d19;d20;s34;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2886,-.1856,0;5.6216,-.9306,0;2.3316,-2.0048,0;7.5847,-1.3391,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.2686,-.385,0;5.9378,-1.8848,0;6.9209,-2.0939,0;3.0028,-1.2636,0;4.292,-2.4247,0;8.9119,.1622,0;13.558,5.398,0;3.0028,2.268,0;6.8065,-4.5021,0;9.5757,.9102,0;12.8943,4.65,0;10.2394,1.6581,0;12.2306,3.902,0;10.9031,2.4061,0;11.5668,3.1541,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;7.9323,.363,0;14.5377,5.1972,0;9.2278,-.7866,0;13.2421,6.3468,0;15.2014,5.9451,0;7.4713,-3.7551,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.1314,.2891,0;5.1321,-.8288,0;1.8426,-1.9002,0;8.0747,-1.4388,0;2.3064,-3.3313,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.433,-4.1697,0;7.18,-4.8345,0;6.4741,-4.8756,0;9.9496,.5783,0;9.2017,1.242,0;12.5203,4.9819,0;13.2683,4.3182,0;10.6134,1.3263,0;9.8654,1.99,0;11.8566,4.2339,0;12.6046,3.5702,0;11.2771,2.0742,0;10.5291,2.738,0;11.1929,3.4859,0;11.9408,2.8222,0;5.4266,-3.105,0;7.7743,.8374,0;14.6956,4.7228,0;15.6912,5.8447,0;

Duplicates CHEMBL5191956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191956.sdf

Formula	C₂₈H₃₂N₆O₄
MW	516.6
InChIKey	WUPDRBBYEINKAK-BQHFDJSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	5.7089
PSA	130.4
MR	147.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.1672
PM7_Total_Energy_ev	-6167.73985
PM7_Electronic_Energy_ev	-54676.74648
PM7_Dipole_Debye	5.04173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	554.09
PM7_COSMO_Volue_cubic_ang	624.43
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	2.441862047399605
OPENEYE_Name	8-(hydroxyamino)-~{N}-[3-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-8-oxo-octanamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4ccc(cc4OC)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc(c(c1)OC)Nc1nccc(n1)c1cn(c2c1cccc2)C
InChI	1/C28H32N6O4/c1-34-18-21(20-9-7-8-10-24(20)34)22-15-16-29-28(31-22)32-23-14-13-19(17-25(23)38-2)30-26(35)11-5-3-4-6-12-27(36)33-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,33,36)(H,29,31,32)/f/h30,32-33H
InChI_3D	1S/C28H32N6O4/c1-34-18-21(20-9-7-8-10-24(20)34)22-15-16-29-28(31-22)32-23-14-13-19(17-25(23)38-2)30-26(35)11-5-3-4-6-12-27(36)33-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,33,36)(H,29,31,32)
AuxInfo	1/1/N:21,22,27,28,25,26,1,2,3,4,23,24,5,6,7,9,8,10,14,11,12,17,15,13,16,19,20,18,29,33,30,32,34,31,35,36,37,38/F:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;;d3;d10s11;d4s11;s5d8;s6;s8d15;s7s12;;;;;;s19;s20;s23;s24;s25;s26s27;s9d18;d17s18;s10s13s21;s15s18;s14s19;s20;d19;d20;s34;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2886,-.1856,0;5.6216,-.9306,0;2.3316,-2.0048,0;7.5847,-1.3391,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.2686,-.385,0;5.9378,-1.8848,0;6.9209,-2.0939,0;3.0028,-1.2636,0;4.292,-2.4247,0;8.9119,.1622,0;13.558,5.398,0;3.0028,2.268,0;6.8065,-4.5021,0;9.5757,.9102,0;12.8943,4.65,0;10.2394,1.6581,0;12.2306,3.902,0;10.9031,2.4061,0;11.5668,3.1541,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;7.9323,.363,0;14.5377,5.1972,0;9.2278,-.7866,0;13.2421,6.3468,0;15.2014,5.9451,0;7.4713,-3.7551,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.1314,.2891,0;5.1321,-.8288,0;1.8426,-1.9002,0;8.0747,-1.4388,0;2.3064,-3.3313,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.433,-4.1697,0;7.18,-4.8345,0;6.4741,-4.8756,0;9.9496,.5783,0;9.2017,1.242,0;12.5203,4.9819,0;13.2683,4.3182,0;10.6134,1.3263,0;9.8654,1.99,0;11.8566,4.2339,0;12.6046,3.5702,0;11.2771,2.0742,0;10.5291,2.738,0;11.1929,3.4859,0;11.9408,2.8222,0;5.4266,-3.105,0;7.7743,.8374,0;14.6956,4.7228,0;15.6912,5.8447,0;
Duplicates	CHEMBL5191956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191956.sdf