CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00953_p7 (1119)

Formula C₁₅H₂₀N₅

MW 270.36

InChIKey ULFRLSNUDGIQQP-FRPNKZSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 0.4947

PSA 50.94

MR 81.1684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.18808

PM7_Total_Energy_ev -3035.36109

PM7_Electronic_Energy_ev -22915.70075

PM7_Dipole_Debye 13.22916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -3.779

PM7_COSMO_Area_square_ang 299.46

PM7_COSMO_Volue_cubic_ang 350.49

PM7_Electron_Affinity_ev 3.779

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -7.5995

PM7_Electronigativity_ev 7.5995

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 7.55822539589059

OPENEYE_Name dimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1~{H}-indol-3-yl]ethyl]ammonium

SMILES c1cc2c(cc1Cn3cncn3)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C

InChI 1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/p+1/fC15H20N5/h19H/q+1

InChI_3D 1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,13,15,3,4,14,5,6,8,9,7,10,16,18,17,20,19/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s7;s2d7;;;s9;s8;s13;s5d6;d5;s4s10;s6s14s17;s11s12s15;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-2.8163,-2.2073,0;-2.6459,-.5987,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;-3.317,-1.34,0;-1.8361,-2.0015,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.0202,-2.6638,0;-2.75,-.1096,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;

Duplicates DB00953_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p7.sdf

Formula	C₁₅H₂₀N₅
MW	270.36
InChIKey	ULFRLSNUDGIQQP-FRPNKZSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	0.4947
PSA	50.94
MR	81.1684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.18808
PM7_Total_Energy_ev	-3035.36109
PM7_Electronic_Energy_ev	-22915.70075
PM7_Dipole_Debye	13.22916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-3.779
PM7_COSMO_Area_square_ang	299.46
PM7_COSMO_Volue_cubic_ang	350.49
PM7_Electron_Affinity_ev	3.779
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-7.5995
PM7_Electronigativity_ev	7.5995
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	7.55822539589059
OPENEYE_Name	dimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1cc2c(cc1Cn3cncn3)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C
InChI	1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/p+1/fC15H20N5/h19H/q+1
InChI_3D	1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,13,15,3,4,14,5,6,8,9,7,10,16,18,17,20,19/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s7;s2d7;;;s9;s8;s13;s5d6;d5;s4s10;s6s14s17;s11s12s15;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-2.8163,-2.2073,0;-2.6459,-.5987,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;-3.317,-1.34,0;-1.8361,-2.0015,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.0202,-2.6638,0;-2.75,-.1096,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;
Duplicates	DB00953_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p7.sdf