CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05501_p0 (5475)

Formula C₂₁H₂₇N₅

MW 349.48

InChIKey WVLHHLRVNDMIAR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.2767

PSA 70.83

MR 105.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.57683

PM7_Total_Energy_ev -3873.99154

PM7_Electronic_Energy_ev -34746.66273

PM7_Dipole_Debye 8.21851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 374.6

PM7_COSMO_Volue_cubic_ang 447.06

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.343803171082604

OPENEYE_Name ~{N}'-(1~{H}-benzimidazol-2-ylmethyl)-~{N}'-[(8~{S})-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

SMILES c1ccc2c(c1)nc([nH]2)CN(C3c4c(cccn4)CCC3)CCCCN

Canonical_SMILES NCCCCN([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2

InChI 1/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1

AuxInfo 1/1/N:1,2,18,19,14,3,13,4,5,6,15,20,7,21,17,8,9,10,16,12,11,25,22,23,24,26/E:(1,2)(9,10)(17,18)(24,25)/F:2,1,18,19,14,3,13,4,6,5,15,20,7,21,17,8,10,9,16,12,11,25,22,24,23,26/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;;s8;s13;s14;s11s15;s12;;s18;s18;s19;d7s11;s9d12;s10s12;s20;s16s17s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s25;/rC:-5.3724,1.4345,0;-5.5489,2.4247,0;3.4805,-.0073,0;2.6039,-.5053,0;-4.4305,1.0967,0;-4.7836,3.0771,0;3.4848,1.0014,0;1.7371,0,0;-3.6631,1.7379,0;-3.8399,2.7294,0;1.7414,1.0089,0;-2.2257,2.5057,0;.8707,-.4993,0;;0,1.0089,0;.8707,1.5185,0;-1.2413,2.6813,0;.7637,5.678,0;.4235,4.7376,0;1.1038,6.6183,0;.0833,3.7972,0;2.6125,1.5125,0;-2.6655,1.5996,0;-2.9515,3.2037,0;1.444,7.5587,0;-.2568,2.8569,0;-5.7543,1.1118,0;-6.0196,2.5934,0;3.9121,-.2597,0;2.6011,-1.0053,0;-4.343,.6044,0;-4.8713,3.5693,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1928,1.9009,0;-1.3291,3.1735,0;-1.1535,2.189,0;.2935,5.848,0;1.2339,5.5079,0;.8937,4.5675,0;-.0467,4.9077,0;.6336,6.7884,0;1.574,6.4482,0;.5535,3.6271,0;-.3868,3.9673,0;-2.8829,3.699,0;1.1218,7.9411,0;1.9362,7.6465,0;

Duplicates DB05501_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p0.sdf

Formula	C₂₁H₂₇N₅
MW	349.48
InChIKey	WVLHHLRVNDMIAR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.2767
PSA	70.83
MR	105.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.57683
PM7_Total_Energy_ev	-3873.99154
PM7_Electronic_Energy_ev	-34746.66273
PM7_Dipole_Debye	8.21851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	374.6
PM7_COSMO_Volue_cubic_ang	447.06
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.343803171082604
OPENEYE_Name	~{N}'-(1~{H}-benzimidazol-2-ylmethyl)-~{N}'-[(8~{S})-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILES	c1ccc2c(c1)nc([nH]2)CN(C3c4c(cccn4)CCC3)CCCCN
Canonical_SMILES	NCCCCN([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2
InChI	1/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1
AuxInfo	1/1/N:1,2,18,19,14,3,13,4,5,6,15,20,7,21,17,8,9,10,16,12,11,25,22,23,24,26/E:(1,2)(9,10)(17,18)(24,25)/F:2,1,18,19,14,3,13,4,6,5,15,20,7,21,17,8,10,9,16,12,11,25,22,24,23,26/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;;s8;s13;s14;s11s15;s12;;s18;s18;s19;d7s11;s9d12;s10s12;s20;s16s17s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s25;/rC:-5.3724,1.4345,0;-5.5489,2.4247,0;3.4805,-.0073,0;2.6039,-.5053,0;-4.4305,1.0967,0;-4.7836,3.0771,0;3.4848,1.0014,0;1.7371,0,0;-3.6631,1.7379,0;-3.8399,2.7294,0;1.7414,1.0089,0;-2.2257,2.5057,0;.8707,-.4993,0;;0,1.0089,0;.8707,1.5185,0;-1.2413,2.6813,0;.7637,5.678,0;.4235,4.7376,0;1.1038,6.6183,0;.0833,3.7972,0;2.6125,1.5125,0;-2.6655,1.5996,0;-2.9515,3.2037,0;1.444,7.5587,0;-.2568,2.8569,0;-5.7543,1.1118,0;-6.0196,2.5934,0;3.9121,-.2597,0;2.6011,-1.0053,0;-4.343,.6044,0;-4.8713,3.5693,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1928,1.9009,0;-1.3291,3.1735,0;-1.1535,2.189,0;.2935,5.848,0;1.2339,5.5079,0;.8937,4.5675,0;-.0467,4.9077,0;.6336,6.7884,0;1.574,6.4482,0;.5535,3.6271,0;-.3868,3.9673,0;-2.8829,3.699,0;1.1218,7.9411,0;1.9362,7.6465,0;
Duplicates	DB05501_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p0.sdf