CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110168_s0_p0 (10978)

Formula C₃₁H₃₈N₆O₂

MW 526.68

InChIKey ZYNOWIYBJHDAJQ-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.73

logP 6.9956

PSA 92.27

MR 159.456

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.34674

PM7_Total_Energy_ev -6027.36209

PM7_Electronic_Energy_ev -61903.57327

PM7_Dipole_Debye 7.90565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 555.71

PM7_COSMO_Volue_cubic_ang 669.37

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.146391742872512

OPENEYE_Name ethyl ~{N}-[8-[[(1~{R})-4-(diethylamino)-1-methyl-butyl]amino]-2,3-diphenyl-pyrido[2,3-b]pyrazin-6-yl]carbamate

SMILES c1ccc(cc1)c2c(nc3c(n2)c(cc(n3)NC(=O)OCC)NC(C)CCCN(CC)CC)c4ccccc4

Canonical_SMILES CCOC(=O)Nc1cc(N[C@@H](CCCN(CC)CC)C)c2c(n1)nc(c(n2)c1ccccc1)c1ccccc1

InChI 1/C31H38N6O2/c1-5-37(6-2)20-14-15-22(4)32-25-21-26(34-31(38)39-7-3)33-30-29(25)35-27(23-16-10-8-11-17-23)28(36-30)24-18-12-9-13-19-24/h8-13,16-19,21-22H,5-7,14-15,20H2,1-4H3,(H2,32,33,34,36,38)/f/h32,34H

InChI_3D 1S/C31H38N6O2/c1-5-37(6-2)20-14-15-22(4)32-25-21-26(34-31(38)39-7-3)33-30-29(25)35-27(23-16-10-8-11-17-23)28(36-30)24-18-12-9-13-19-24/h8-13,16-19,21-22H,5-7,14-15,20H2,1-4H3,(H2,32,33,34,36,38)/t22-/m1/s1

AuxInfo 1/1/N:21,22,23,24,27,28,30,1,2,3,4,5,6,25,26,7,8,9,10,29,11,31,12,13,15,19,16,17,14,18,20,35,34,36,32,33,37,38,39/E:(1,2)(5,6)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11s14;s12;s13s16;d14;s11;;;;;;;s25;s21;s22;s25;s23;s24s26;s14d16;d17s18;s18d19;s15s31;s19s20;s27s28s29;d20;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;/rC:-3.262,1.8708,0;-2.6049,-2.5146,0;-2.3989,2.3758,0;-3.262,.8707,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.5269,1.8757,0;-2.3901,.3707,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;3.4735,.0022,0;-1.5181,.8706,0;-.8653,-1.5069,0;1.7358,0,0;2.6012,.5067,0;;0,-1.0057,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.3407,-2.5036,0;-.546,5.4624,0;2.4493,7.2025,0;5.2064,-5.0037,0;4.3279,2.5113,0;2.4586,3.7384,0;2.9609,2.8737,0;.454,5.4651,0;1.9517,6.3351,0;1.9563,4.6031,0;5.2065,-4.0037,0;3.4632,2.009,0;.8679,.5078,0;.8679,-1.5035,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3408,-1.5036,0;1.454,5.4678,0;3.4746,-3.0035,0;5.2066,-3.0037,0;-3.6958,2.1195,0;-3.0376,-2.7652,0;-2.4011,2.8758,0;-3.6947,.6201,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.0954,2.1282,0;-2.3901,-.1293,0;-1.7416,-.5107,0;-.4372,-2.7627,0;3.9064,.2523,0;-.5447,4.9624,0;-.5474,5.9624,0;-1.046,5.4611,0;2.0157,7.4513,0;2.883,6.9536,0;2.6982,7.6362,0;5.7064,-5.0038,0;4.7064,-5.0036,0;5.2063,-5.5037,0;4.0767,2.9437,0;4.5791,2.079,0;4.7602,2.7625,0;2.0262,3.4872,0;2.8909,3.9895,0;3.3932,3.1249,0;2.5286,2.6225,0;.4526,5.9651,0;.4553,4.9651,0;2.3853,6.0863,0;1.518,6.584,0;1.5239,4.3519,0;2.3886,4.8542,0;4.7065,-4.0036,0;5.7065,-4.0038,0;3.7144,1.5767,0;2.1648,1.7555,0;4.7738,-1.2537,0;

Duplicates CHEMBL110168_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110168_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110168_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110168_s0_p0.sdf

Formula	C₃₁H₃₈N₆O₂
MW	526.68
InChIKey	ZYNOWIYBJHDAJQ-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.73
logP	6.9956
PSA	92.27
MR	159.456
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.34674
PM7_Total_Energy_ev	-6027.36209
PM7_Electronic_Energy_ev	-61903.57327
PM7_Dipole_Debye	7.90565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	555.71
PM7_COSMO_Volue_cubic_ang	669.37
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.146391742872512
OPENEYE_Name	ethyl ~{N}-[8-[[(1~{R})-4-(diethylamino)-1-methyl-butyl]amino]-2,3-diphenyl-pyrido[2,3-b]pyrazin-6-yl]carbamate
SMILES	c1ccc(cc1)c2c(nc3c(n2)c(cc(n3)NC(=O)OCC)NC(C)CCCN(CC)CC)c4ccccc4
Canonical_SMILES	CCOC(=O)Nc1cc(N[C@@H](CCCN(CC)CC)C)c2c(n1)nc(c(n2)c1ccccc1)c1ccccc1
InChI	1/C31H38N6O2/c1-5-37(6-2)20-14-15-22(4)32-25-21-26(34-31(38)39-7-3)33-30-29(25)35-27(23-16-10-8-11-17-23)28(36-30)24-18-12-9-13-19-24/h8-13,16-19,21-22H,5-7,14-15,20H2,1-4H3,(H2,32,33,34,36,38)/f/h32,34H
InChI_3D	1S/C31H38N6O2/c1-5-37(6-2)20-14-15-22(4)32-25-21-26(34-31(38)39-7-3)33-30-29(25)35-27(23-16-10-8-11-17-23)28(36-30)24-18-12-9-13-19-24/h8-13,16-19,21-22H,5-7,14-15,20H2,1-4H3,(H2,32,33,34,36,38)/t22-/m1/s1
AuxInfo	1/1/N:21,22,23,24,27,28,30,1,2,3,4,5,6,25,26,7,8,9,10,29,11,31,12,13,15,19,16,17,14,18,20,35,34,36,32,33,37,38,39/E:(1,2)(5,6)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11s14;s12;s13s16;d14;s11;;;;;;;s25;s21;s22;s25;s23;s24s26;s14d16;d17s18;s18d19;s15s31;s19s20;s27s28s29;d20;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;/rC:-3.262,1.8708,0;-2.6049,-2.5146,0;-2.3989,2.3758,0;-3.262,.8707,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.5269,1.8757,0;-2.3901,.3707,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;3.4735,.0022,0;-1.5181,.8706,0;-.8653,-1.5069,0;1.7358,0,0;2.6012,.5067,0;;0,-1.0057,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.3407,-2.5036,0;-.546,5.4624,0;2.4493,7.2025,0;5.2064,-5.0037,0;4.3279,2.5113,0;2.4586,3.7384,0;2.9609,2.8737,0;.454,5.4651,0;1.9517,6.3351,0;1.9563,4.6031,0;5.2065,-4.0037,0;3.4632,2.009,0;.8679,.5078,0;.8679,-1.5035,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3408,-1.5036,0;1.454,5.4678,0;3.4746,-3.0035,0;5.2066,-3.0037,0;-3.6958,2.1195,0;-3.0376,-2.7652,0;-2.4011,2.8758,0;-3.6947,.6201,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.0954,2.1282,0;-2.3901,-.1293,0;-1.7416,-.5107,0;-.4372,-2.7627,0;3.9064,.2523,0;-.5447,4.9624,0;-.5474,5.9624,0;-1.046,5.4611,0;2.0157,7.4513,0;2.883,6.9536,0;2.6982,7.6362,0;5.7064,-5.0038,0;4.7064,-5.0036,0;5.2063,-5.5037,0;4.0767,2.9437,0;4.5791,2.079,0;4.7602,2.7625,0;2.0262,3.4872,0;2.8909,3.9895,0;3.3932,3.1249,0;2.5286,2.6225,0;.4526,5.9651,0;.4553,4.9651,0;2.3853,6.0863,0;1.518,6.584,0;1.5239,4.3519,0;2.3886,4.8542,0;4.7065,-4.0036,0;5.7065,-4.0038,0;3.7144,1.5767,0;2.1648,1.7555,0;4.7738,-1.2537,0;
Duplicates	CHEMBL110168_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110168_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110168_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110168_s0_p0.sdf