CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04289_p0 (4603)

Formula C₂₆H₂₃N₃O

MW 393.49

InChIKey YYMZSGIXLQPFAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.5715

PSA 39.34

MR 127.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.47729

PM7_Total_Energy_ev -4356.56464

PM7_Electronic_Energy_ev -38443.7484

PM7_Dipole_Debye 4.88877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 398.56

PM7_COSMO_Volue_cubic_ang 475.32

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.609896671588532

OPENEYE_Name [4-(9~{H}-fluoren-9-yl)piperazin-1-yl]-(1~{H}-indol-5-yl)methanone

SMILES c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6

Canonical_SMILES O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2

InChI 1/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2

InChI_3D 1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7,10,11,13,24,25,22,23,12,14,17,15,16,18,19,20,26,21,27,29,28,30/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(20,21)(22,23)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d11;s11s12;d5;d6s15;s7d12;d8s15;d9s16;s10d14;s17;;;s22;s23;s18s19;s13s20;s21s22s23;s24s25s26;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:-4.505,-5.7367,0;-1.3173,-8.6471,0;-4.0908,-4.8194,0;-.4361,-8.1482,0;-3.9181,-6.5569,0;-2.1879,-8.1315,0;0,1.0058,0;-3.0897,-4.7223,0;-.4256,-7.1336,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.9199,-6.4524,0;-2.1794,-7.1246,0;;-2.5057,-5.5351,0;-1.2983,-6.6255,0;1.736,1.0058,0;-1.5143,-.8772,0;-.6447,-2.3735,0;-2.3795,-2.376,0;-.6433,-3.3786,0;-2.3781,-3.3811,0;-1.5074,-5.6374,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-5.0026,-5.7859,0;-1.3221,-9.1471,0;-4.382,-4.4129,0;-.0055,-8.4023,0;-4.1232,-7.0129,0;-2.6233,-8.3773,0;-.4337,1.2545,0;-2.8833,-4.2669,0;.0092,-6.8866,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.4753,-1.9031,0;-.1521,-2.4592,0;-2.8719,-2.4631,0;-2.5503,-1.9061,0;-.1512,-3.2901,0;-.4698,-3.8476,0;-2.5502,-3.8506,0;-2.8704,-3.2941,0;-1.0102,-5.585,0;2.8483,1.7924,0;

Duplicates DB04289_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p0.sdf

Formula	C₂₆H₂₃N₃O
MW	393.49
InChIKey	YYMZSGIXLQPFAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.5715
PSA	39.34
MR	127.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.47729
PM7_Total_Energy_ev	-4356.56464
PM7_Electronic_Energy_ev	-38443.7484
PM7_Dipole_Debye	4.88877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	398.56
PM7_COSMO_Volue_cubic_ang	475.32
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.609896671588532
OPENEYE_Name	[4-(9~{H}-fluoren-9-yl)piperazin-1-yl]-(1~{H}-indol-5-yl)methanone
SMILES	c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6
Canonical_SMILES	O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2
InChI	1/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
InChI_3D	1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7,10,11,13,24,25,22,23,12,14,17,15,16,18,19,20,26,21,27,29,28,30/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(20,21)(22,23)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d11;s11s12;d5;d6s15;s7d12;d8s15;d9s16;s10d14;s17;;;s22;s23;s18s19;s13s20;s21s22s23;s24s25s26;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:-4.505,-5.7367,0;-1.3173,-8.6471,0;-4.0908,-4.8194,0;-.4361,-8.1482,0;-3.9181,-6.5569,0;-2.1879,-8.1315,0;0,1.0058,0;-3.0897,-4.7223,0;-.4256,-7.1336,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.9199,-6.4524,0;-2.1794,-7.1246,0;;-2.5057,-5.5351,0;-1.2983,-6.6255,0;1.736,1.0058,0;-1.5143,-.8772,0;-.6447,-2.3735,0;-2.3795,-2.376,0;-.6433,-3.3786,0;-2.3781,-3.3811,0;-1.5074,-5.6374,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-5.0026,-5.7859,0;-1.3221,-9.1471,0;-4.382,-4.4129,0;-.0055,-8.4023,0;-4.1232,-7.0129,0;-2.6233,-8.3773,0;-.4337,1.2545,0;-2.8833,-4.2669,0;.0092,-6.8866,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.4753,-1.9031,0;-.1521,-2.4592,0;-2.8719,-2.4631,0;-2.5503,-1.9061,0;-.1512,-3.2901,0;-.4698,-3.8476,0;-2.5502,-3.8506,0;-2.8704,-3.2941,0;-1.0102,-5.585,0;2.8483,1.7924,0;
Duplicates	DB04289_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p0.sdf