CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04289_p7 (4604)

Formula C₂₆H₂₄N₃O

MW 394.5

InChIKey YYMZSGIXLQPFAC-FPWGIYGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.7857

PSA 40.54

MR 128.16

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.88073

PM7_Total_Energy_ev -4363.89941

PM7_Electronic_Energy_ev -39359.16032

PM7_Dipole_Debye 7.70421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.881

PM7_LUMO_Energy_ev -4.082

PM7_COSMO_Area_square_ang 397.43

PM7_COSMO_Volue_cubic_ang 479.14

PM7_Electron_Affinity_ev 4.082

PM7_Ionization_Energy_ev 10.881

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -7.4815

PM7_Electronigativity_ev 7.4815

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 8.232510994263862

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

SMILES c1ccc2c(c1)-c3ccccc3C2[NH+]4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6

Canonical_SMILES O=C(c1ccc2c(c1)cc[nH]2)N1CC[NH+](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/p+1/fC26H24N3O/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.6091,-7.2313,0;1.7039,-7.4035,0;-2.8833,-6.2629,0;2.0564,-6.4543,0;-1.6318,-7.4805,0;.7059,-7.5701,0;0,1.0058,0;-2.1802,-5.5438,0;1.4108,-5.6715,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.9357,-6.7575,0;.0636,-6.7945,0;;-1.2099,-5.7891,0;.416,-5.8452,0;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;-.3805,-5.2242,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-2.958,-7.5895,0;2.0223,-7.789,0;-3.3679,-6.1397,0;2.5495,-6.3711,0;-1.4949,-7.9614,0;.5312,-8.0386,0;-.4337,1.2545,0;-2.3158,-5.0625,0;1.5842,-5.2025,0;.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;-.034,-4.8637,0;2.8483,1.7924,0;-1.8315,-4.2703,0;

Duplicates DB04289_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p7.sdf

Formula	C₂₆H₂₄N₃O
MW	394.5
InChIKey	YYMZSGIXLQPFAC-FPWGIYGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.7857
PSA	40.54
MR	128.16
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.88073
PM7_Total_Energy_ev	-4363.89941
PM7_Electronic_Energy_ev	-39359.16032
PM7_Dipole_Debye	7.70421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.881
PM7_LUMO_Energy_ev	-4.082
PM7_COSMO_Area_square_ang	397.43
PM7_COSMO_Volue_cubic_ang	479.14
PM7_Electron_Affinity_ev	4.082
PM7_Ionization_Energy_ev	10.881
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-7.4815
PM7_Electronigativity_ev	7.4815
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	8.232510994263862
OPENEYE_Name	[4-(9~{H}-fluoren-9-yl)piperazin-4-ium-1-yl]-(1~{H}-indol-5-yl)methanone
SMILES	c1ccc2c(c1)-c3ccccc3C2[NH+]4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6
Canonical_SMILES	O=C(c1ccc2c(c1)cc[nH]2)N1CC[NH+](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/p+1/fC26H24N3O/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.6091,-7.2313,0;1.7039,-7.4035,0;-2.8833,-6.2629,0;2.0564,-6.4543,0;-1.6318,-7.4805,0;.7059,-7.5701,0;0,1.0058,0;-2.1802,-5.5438,0;1.4108,-5.6715,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.9357,-6.7575,0;.0636,-6.7945,0;;-1.2099,-5.7891,0;.416,-5.8452,0;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;-.3805,-5.2242,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-2.958,-7.5895,0;2.0223,-7.789,0;-3.3679,-6.1397,0;2.5495,-6.3711,0;-1.4949,-7.9614,0;.5312,-8.0386,0;-.4337,1.2545,0;-2.3158,-5.0625,0;1.5842,-5.2025,0;.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;-.034,-4.8637,0;2.8483,1.7924,0;-1.8315,-4.2703,0;
Duplicates	DB04289_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04289_p7.sdf