CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13806 (11601)

Formula C₂₆H₂₁N₃O

MW 391.47

InChIKey YEJCDKJIEMIWRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.9431

PSA 46.09

MR 120.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.88333

PM7_Total_Energy_ev -4329.79957

PM7_Electronic_Energy_ev -40153.72955

PM7_Dipole_Debye 3.0313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 367.49

PM7_COSMO_Volue_cubic_ang 489.43

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.419274062574636

OPENEYE_Name 1-phenyl-3,3-bis(4-pyridylmethyl)indolin-2-one

SMILES c1ccc(cc1)N2c3ccccc3C(C2=O)(Cc4ccncc4)Cc5ccncc5

Canonical_SMILES O=C1N(c2ccccc2)c2c(C1(Cc1ccncc1)Cc1ccncc1)cccc2

InChI 1/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2

InChI_3D 1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,10,11,12,13,14,15,16,17,25,26,19,20,21,18,22,23,24,27,28,29,30/E:(2,3)(6,7)(10,11,12,13)(14,15,16,17)(18,19)(20,21)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;d10;s11;d12;s13;d6;s10d11;s12d13;d7s8;d9s18;;s18s23;s19s24;s20s24;s14d15;s16d17;s21s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s26;/rC:3.624,4.18,0;;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,-.4978,0;3.9847,2.4828,0;2.3346,3.0189,0;.868,1.5138,0;5.2904,-.8101,0;4.4229,-2.3126,0;2.1652,-3.6321,0;.5803,-2.9263,0;6.1609,-1.3127,0;5.2934,-2.8152,0;1.7563,-4.5503,0;.1714,-3.8445,0;1.736,-.0012,0;4.4258,-1.3126,0;1.5751,-2.8247,0;3.0028,2.268,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;1.9819,-1.9112,0;6.1668,-2.3178,0;.7573,-4.6612,0;2.6938,1.3169,0;4.2858,.5024,0;3.7785,4.6555,0;-.4327,-.2506,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.8677,-.9978,0;4.3204,2.1122,0;1.8453,2.9164,0;.868,2.0138,0;5.2897,-.3101,0;3.9895,-2.5619,0;2.6624,-3.5791,0;.287,-2.5213,0;6.5932,-1.0614,0;5.2919,-3.3152,0;2.0514,-4.954,0;-.3261,-3.8953,0;3.3098,-1.2455,0;3.8098,-.3795,0;1.5252,-1.7078,0;2.4387,-2.1146,0;

Duplicates DB13806

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13806.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13806.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13806.sdf

Formula	C₂₆H₂₁N₃O
MW	391.47
InChIKey	YEJCDKJIEMIWRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.9431
PSA	46.09
MR	120.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.88333
PM7_Total_Energy_ev	-4329.79957
PM7_Electronic_Energy_ev	-40153.72955
PM7_Dipole_Debye	3.0313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	367.49
PM7_COSMO_Volue_cubic_ang	489.43
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.419274062574636
OPENEYE_Name	1-phenyl-3,3-bis(4-pyridylmethyl)indolin-2-one
SMILES	c1ccc(cc1)N2c3ccccc3C(C2=O)(Cc4ccncc4)Cc5ccncc5
Canonical_SMILES	O=C1N(c2ccccc2)c2c(C1(Cc1ccncc1)Cc1ccncc1)cccc2
InChI	1/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
InChI_3D	1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,10,11,12,13,14,15,16,17,25,26,19,20,21,18,22,23,24,27,28,29,30/E:(2,3)(6,7)(10,11,12,13)(14,15,16,17)(18,19)(20,21)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;d10;s11;d12;s13;d6;s10d11;s12d13;d7s8;d9s18;;s18s23;s19s24;s20s24;s14d15;s16d17;s21s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s26;/rC:3.624,4.18,0;;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,-.4978,0;3.9847,2.4828,0;2.3346,3.0189,0;.868,1.5138,0;5.2904,-.8101,0;4.4229,-2.3126,0;2.1652,-3.6321,0;.5803,-2.9263,0;6.1609,-1.3127,0;5.2934,-2.8152,0;1.7563,-4.5503,0;.1714,-3.8445,0;1.736,-.0012,0;4.4258,-1.3126,0;1.5751,-2.8247,0;3.0028,2.268,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;1.9819,-1.9112,0;6.1668,-2.3178,0;.7573,-4.6612,0;2.6938,1.3169,0;4.2858,.5024,0;3.7785,4.6555,0;-.4327,-.2506,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.8677,-.9978,0;4.3204,2.1122,0;1.8453,2.9164,0;.868,2.0138,0;5.2897,-.3101,0;3.9895,-2.5619,0;2.6624,-3.5791,0;.287,-2.5213,0;6.5932,-1.0614,0;5.2919,-3.3152,0;2.0514,-4.954,0;-.3261,-3.8953,0;3.3098,-1.2455,0;3.8098,-.3795,0;1.5252,-1.7078,0;2.4387,-2.1146,0;
Duplicates	DB13806
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13806.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13806.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13806.sdf