CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106334_s0_p0 (6660)

Formula C₃₅H₄₀N₄O₃

MW 564.73

InChIKey CBNOGVWRWFAMFM-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 5.1404

PSA 65.12

MR 175.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.9003

PM7_Total_Energy_ev -6468.46814

PM7_Electronic_Energy_ev -71543.35752

PM7_Dipole_Debye 7.94526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.021

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 548.06

PM7_COSMO_Volue_cubic_ang 726.61

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.021

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 2.8001169711876317

OPENEYE_Name ~{N}-[(1~{S})-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1-naphthyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide

SMILES c1ccc(cc1)N2CCN(CC2)CC(=O)NC(Cc3cccc4c3cccc4)CN(C(=O)C)Cc5ccccc5OC

Canonical_SMILES COc1ccccc1CN(C(=O)C)C[C@H](Cc1cccc2c1cccc2)NC(=O)CN1CCN(CC1)c1ccccc1

InChI 1/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/f/h36H

InChI_3D 1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/t31-/m0/s1

AuxInfo 1/1/N:29,30,1,5,6,2,4,3,7,8,9,12,11,13,14,15,10,16,27,28,25,26,31,32,34,33,23,17,19,20,35,21,18,22,24,38,37,36,39,40,41,42/E:(4,5)(15,16)(19,20)(21,22)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;s2;s3;d8;s4;s8;s5;d6;s7;d9s11;d10s17;d13s18;d12;d14s15;d16s20;;;;;s25;s26;s23;;s19;s20;s24;;s31s34;s21s25s26;s27s28s33;s24s35;s23s32s34;d23;d24;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s38;/rC:.8674,-3.508,0;-3.5041,7.6178,0;-2.4984,7.6151,0;4.8816,8.2572,0;-.0001,-3.0105,0;1.7349,-3.0105,0;4.3867,9.1262,0;-3.5112,4.143,0;-4.0042,6.7513,0;-1.9929,6.7459,0;-4.0099,5.0154,0;4.3816,7.3912,0;-2.5055,4.1417,0;-.0001,-2.0053,0;1.7349,-2.0053,0;3.3815,9.1292,0;-3.5087,5.8807,0;-2.503,5.8794,0;-1.9986,5.0126,0;3.3764,7.3942,0;.8674,-1.4976,0;2.8712,8.2632,0;2.5014,4.1466,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.5014,4.1466,0;.6187,7.4038,0;-.9986,5.0126,0;2.5014,5.8786,0;.8674,2.5126,0;1.0014,5.0126,0;.0014,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;2.0014,5.0126,0;2.0014,3.2805,0;1.7334,4.0126,0;1.1212,8.2683,0;.8674,-4.008,0;-3.7535,8.0512,0;-2.2485,8.0482,0;5.3816,8.2558,0;-.4328,-3.2611,0;2.1675,-3.2611,0;4.6386,9.5581,0;-3.7624,3.7107,0;-4.5042,6.7528,0;-1.4929,6.7446,0;-4.5099,5.0168,0;4.6309,6.9578,0;-2.2565,3.708,0;-.4338,-1.7566,0;2.1686,-1.7566,0;3.1341,9.5636,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.5014,3.6466,0;3.5014,4.6466,0;4.0014,4.1466,0;1.051,7.1525,0;.1864,7.6551,0;.3674,6.9715,0;-.9986,4.5126,0;-.9986,5.5126,0;2.0684,6.1286,0;2.9344,5.6286,0;1.3674,2.5126,0;.3674,2.5126,0;1.0014,4.5126,0;1.0014,5.5126,0;.0014,5.5126,0;-.4316,3.7626,0;

Duplicates CHEMBL106334_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p0.sdf

Formula	C₃₅H₄₀N₄O₃
MW	564.73
InChIKey	CBNOGVWRWFAMFM-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	5.1404
PSA	65.12
MR	175.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.9003
PM7_Total_Energy_ev	-6468.46814
PM7_Electronic_Energy_ev	-71543.35752
PM7_Dipole_Debye	7.94526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.021
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	548.06
PM7_COSMO_Volue_cubic_ang	726.61
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.021
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	2.8001169711876317
OPENEYE_Name	~{N}-[(1~{S})-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1-naphthyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILES	c1ccc(cc1)N2CCN(CC2)CC(=O)NC(Cc3cccc4c3cccc4)CN(C(=O)C)Cc5ccccc5OC
Canonical_SMILES	COc1ccccc1CN(C(=O)C)C[C@H](Cc1cccc2c1cccc2)NC(=O)CN1CCN(CC1)c1ccccc1
InChI	1/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/f/h36H
InChI_3D	1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/t31-/m0/s1
AuxInfo	1/1/N:29,30,1,5,6,2,4,3,7,8,9,12,11,13,14,15,10,16,27,28,25,26,31,32,34,33,23,17,19,20,35,21,18,22,24,38,37,36,39,40,41,42/E:(4,5)(15,16)(19,20)(21,22)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;s2;s3;d8;s4;s8;s5;d6;s7;d9s11;d10s17;d13s18;d12;d14s15;d16s20;;;;;s25;s26;s23;;s19;s20;s24;;s31s34;s21s25s26;s27s28s33;s24s35;s23s32s34;d23;d24;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s38;/rC:.8674,-3.508,0;-3.5041,7.6178,0;-2.4984,7.6151,0;4.8816,8.2572,0;-.0001,-3.0105,0;1.7349,-3.0105,0;4.3867,9.1262,0;-3.5112,4.143,0;-4.0042,6.7513,0;-1.9929,6.7459,0;-4.0099,5.0154,0;4.3816,7.3912,0;-2.5055,4.1417,0;-.0001,-2.0053,0;1.7349,-2.0053,0;3.3815,9.1292,0;-3.5087,5.8807,0;-2.503,5.8794,0;-1.9986,5.0126,0;3.3764,7.3942,0;.8674,-1.4976,0;2.8712,8.2632,0;2.5014,4.1466,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.5014,4.1466,0;.6187,7.4038,0;-.9986,5.0126,0;2.5014,5.8786,0;.8674,2.5126,0;1.0014,5.0126,0;.0014,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;2.0014,5.0126,0;2.0014,3.2805,0;1.7334,4.0126,0;1.1212,8.2683,0;.8674,-4.008,0;-3.7535,8.0512,0;-2.2485,8.0482,0;5.3816,8.2558,0;-.4328,-3.2611,0;2.1675,-3.2611,0;4.6386,9.5581,0;-3.7624,3.7107,0;-4.5042,6.7528,0;-1.4929,6.7446,0;-4.5099,5.0168,0;4.6309,6.9578,0;-2.2565,3.708,0;-.4338,-1.7566,0;2.1686,-1.7566,0;3.1341,9.5636,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.5014,3.6466,0;3.5014,4.6466,0;4.0014,4.1466,0;1.051,7.1525,0;.1864,7.6551,0;.3674,6.9715,0;-.9986,4.5126,0;-.9986,5.5126,0;2.0684,6.1286,0;2.9344,5.6286,0;1.3674,2.5126,0;.3674,2.5126,0;1.0014,4.5126,0;1.0014,5.5126,0;.0014,5.5126,0;-.4316,3.7626,0;
Duplicates	CHEMBL106334_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p0.sdf