CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195850_s0_t1 (2538585)

Formula C₂₉H₃₁N₃O₃

MW 469.58

InChIKey IYAOSMSFGCNVIT-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.8966

PSA 92.83

MR 140.418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.58163

PM7_Total_Energy_ev -5424.13572

PM7_Electronic_Energy_ev -53402.14384

PM7_Dipole_Debye 5.2454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.738

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 460.11

PM7_COSMO_Volue_cubic_ang 602.56

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 7.738

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 2.8999400838825644

OPENEYE_Name (~{N}~{Z})-~{N}-(3-amino-1-benzyl-2,3-dioxo-propylidene)-2-[2-[4-(diethylamino)phenyl]ethyl]benzamide

SMILES c1ccc(cc1)CC(=NC(=O)c2ccccc2CCc3ccc(cc3)N(CC)CC)C(=O)C(=O)N

Canonical_SMILES CCN(c1ccc(cc1)CCc1ccccc1C(=O)/N=C(C(=O)C(=O)N)/Cc1ccccc1)CC

InChI 1/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-13,15-16,18-19H,3-4,14,17,20H2,1-2H3,(H2,30,34)/f/h30H2

InChI_3D 1S/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-13,15-16,18-19H,3-4,14,17,20H2,1-2H3,(H2,30,34)/b31-26-

AuxInfo 1/1/N:24,25,27,28,1,4,5,2,3,10,11,6,7,19,8,9,20,12,13,26,14,17,15,18,16,29,22,23,21,30,31,32,34,35,33/E:(1,2)(3,4)(6,7)(10,11)(15,16)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6;d7s15;d10s11;s12d13;s14;s15s19;s16;;s22;;;s17;s24;s25;s22s26;s23;s21w29;s18s27s28;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;/rC:;-4.3391,5.5156,0;-3.4745,6.0181,0;-.8675,.4975,0;.8675,.4975,0;-4.342,4.5156,0;-2.604,5.5155,0;-2.6143,.5129,0;-4.3493,.518,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6173,-.4923,0;-4.3523,-.4872,0;-3.4804,1.013,0;-3.4715,4.013,0;-2.5981,4.5104,0;0,2.0104,0;-3.4863,-.9974,0;-3.4774,2.013,0;-3.4745,3.013,0;-1.7321,4.0104,0;.866,4.5104,0;1.7321,4.0104,0;-1.7602,-3.0025,0;-5.2242,-2.9923,0;0,3.0104,0;-2.6247,-2.5,0;-4.3567,-2.4948,0;0,4.0104,0;2.5981,4.5104,0;-.866,4.5104,0;-3.4892,-1.9974,0;-1.7321,3.0104,0;.866,5.5104,0;1.7321,3.0104,0;0,-.5,0;-4.7721,5.7656,0;-3.4753,6.5181,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,4.2662,0;-2.1717,5.7668,0;-2.1809,.7623,0;-4.7812,.7699,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1843,-.7423,0;-4.7868,-.7346,0;-3.9774,2.0145,0;-2.9774,2.0115,0;-2.9745,3.0115,0;-3.9745,3.0145,0;-1.5089,-2.5702,0;-2.0114,-3.4348,0;-1.3279,-3.2538,0;-4.9755,-3.426,0;-5.473,-2.5585,0;-5.658,-3.241,0;-.5,3.0104,0;.5,3.0104,0;-2.876,-2.9322,0;-2.3734,-2.0677,0;-4.6055,-2.0611,0;-4.108,-2.9286,0;2.5981,5.0104,0;3.0311,4.2604,0;

Duplicates CHEMBL5195850_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t1.sdf

Formula	C₂₉H₃₁N₃O₃
MW	469.58
InChIKey	IYAOSMSFGCNVIT-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.8966
PSA	92.83
MR	140.418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.58163
PM7_Total_Energy_ev	-5424.13572
PM7_Electronic_Energy_ev	-53402.14384
PM7_Dipole_Debye	5.2454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.738
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	460.11
PM7_COSMO_Volue_cubic_ang	602.56
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	7.738
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	2.8999400838825644
OPENEYE_Name	(~{N}~{Z})-~{N}-(3-amino-1-benzyl-2,3-dioxo-propylidene)-2-[2-[4-(diethylamino)phenyl]ethyl]benzamide
SMILES	c1ccc(cc1)CC(=NC(=O)c2ccccc2CCc3ccc(cc3)N(CC)CC)C(=O)C(=O)N
Canonical_SMILES	CCN(c1ccc(cc1)CCc1ccccc1C(=O)/N=C(C(=O)C(=O)N)/Cc1ccccc1)CC
InChI	1/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-13,15-16,18-19H,3-4,14,17,20H2,1-2H3,(H2,30,34)/f/h30H2
InChI_3D	1S/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-13,15-16,18-19H,3-4,14,17,20H2,1-2H3,(H2,30,34)/b31-26-
AuxInfo	1/1/N:24,25,27,28,1,4,5,2,3,10,11,6,7,19,8,9,20,12,13,26,14,17,15,18,16,29,22,23,21,30,31,32,34,35,33/E:(1,2)(3,4)(6,7)(10,11)(15,16)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6;d7s15;d10s11;s12d13;s14;s15s19;s16;;s22;;;s17;s24;s25;s22s26;s23;s21w29;s18s27s28;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;/rC:;-4.3391,5.5156,0;-3.4745,6.0181,0;-.8675,.4975,0;.8675,.4975,0;-4.342,4.5156,0;-2.604,5.5155,0;-2.6143,.5129,0;-4.3493,.518,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6173,-.4923,0;-4.3523,-.4872,0;-3.4804,1.013,0;-3.4715,4.013,0;-2.5981,4.5104,0;0,2.0104,0;-3.4863,-.9974,0;-3.4774,2.013,0;-3.4745,3.013,0;-1.7321,4.0104,0;.866,4.5104,0;1.7321,4.0104,0;-1.7602,-3.0025,0;-5.2242,-2.9923,0;0,3.0104,0;-2.6247,-2.5,0;-4.3567,-2.4948,0;0,4.0104,0;2.5981,4.5104,0;-.866,4.5104,0;-3.4892,-1.9974,0;-1.7321,3.0104,0;.866,5.5104,0;1.7321,3.0104,0;0,-.5,0;-4.7721,5.7656,0;-3.4753,6.5181,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,4.2662,0;-2.1717,5.7668,0;-2.1809,.7623,0;-4.7812,.7699,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1843,-.7423,0;-4.7868,-.7346,0;-3.9774,2.0145,0;-2.9774,2.0115,0;-2.9745,3.0115,0;-3.9745,3.0145,0;-1.5089,-2.5702,0;-2.0114,-3.4348,0;-1.3279,-3.2538,0;-4.9755,-3.426,0;-5.473,-2.5585,0;-5.658,-3.241,0;-.5,3.0104,0;.5,3.0104,0;-2.876,-2.9322,0;-2.3734,-2.0677,0;-4.6055,-2.0611,0;-4.108,-2.9286,0;2.5981,5.0104,0;3.0311,4.2604,0;
Duplicates	CHEMBL5195850_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195850_s0_t1.sdf