CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12868_p7 (10634)

Formula C₂₁H₂₅N₄O

MW 349.45

InChIKey QROONAIPJKQFMC-GVAOMRKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.9028

PSA 65.38

MR 110.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.43485

PM7_Total_Energy_ev -3950.27774

PM7_Electronic_Energy_ev -33527.32885

PM7_Dipole_Debye 20.21986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 375.72

PM7_COSMO_Volue_cubic_ang 432.8

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 6.403

PM7_Global_Hardness_ev 3.2015

PM7_Global_Softness_ev 0.31235358425737936

PM7_Chemical_Potential_ev -6.8995

PM7_Electronigativity_ev 6.8995

PM7_Back_Donation_Energy_ev -0.800375

PM7_Electrophilicity_ev 7.4344994924254255

OPENEYE_Name 3-[(5-hydroxy-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-16-yl)amino]propyl-dimethyl-ammonium

SMILES c1cc2c(c3c1cc(cc3)O)c4c([nH]2)c(cnc4NCCC[NH+](C)C)C

Canonical_SMILES Oc1ccc2c(c1)ccc1c2c2c(NCCC[NH+](C)C)ncc(c2[nH]1)C

InChI 1/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)/p+1/fC21H25N4O/h22,25H/q+1

InChI_3D 1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)/p+1

AuxInfo 1/1/N:16,17,18,19,1,4,2,3,20,21,5,6,11,7,14,8,12,9,10,13,15,24,22,23,25,26/E:(2,3)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2d7;s8;s9;d6;s3d9;d10s11;s4d5;s10;s11;;;;s19;s19;s6d15;s12s13;s15s20;s17s18s21;s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s26;s25;/rC:-.8562,-2.5284,0;-1.741,-.0093,0;-1.7341,-3.0343,0;-.8777,.4983,0;.0036,-1.0051,0;-6.1155,-2.5317,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-2.6076,-1.5144,0;-4.3639,-1.5167,0;-5.24,-3.0345,0;-2.6096,-2.528,0;-4.367,-2.5302,0;;-5.2387,-1.0093,0;-5.2387,-4.0345,0;-8.1951,2.8626,0;-9.1986,1.1325,0;-6.9668,.9941,0;-6.1017,.4924,0;-7.8318,1.4959,0;-6.1172,-1.5142,0;-3.4873,-3.0381,0;-5.2367,-.0093,0;-8.6968,1.9976,0;.8633,.5047,0;-.4224,-2.777,0;-2.1757,.2377,0;-1.7345,-3.5343,0;-.8815,.9983,0;.4375,-1.2535,0;-6.548,-2.7826,0;-4.7387,-4.0339,0;-5.7387,-4.0351,0;-5.2381,-4.5345,0;-7.7626,2.6117,0;-8.6276,3.1135,0;-7.9443,3.2951,0;-9.6311,1.3834,0;-8.766,.8817,0;-9.4494,.7,0;-6.7159,1.4266,0;-7.2176,.5616,0;-5.8509,.9249,0;-6.3526,.0599,0;-7.581,1.9284,0;-8.0827,1.0633,0;-3.4866,-3.5381,0;-4.8032,.2398,0;.8606,1.0047,0;-9.1294,2.2484,0;

Duplicates DB12868_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p7.sdf

Formula	C₂₁H₂₅N₄O
MW	349.45
InChIKey	QROONAIPJKQFMC-GVAOMRKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.9028
PSA	65.38
MR	110.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.43485
PM7_Total_Energy_ev	-3950.27774
PM7_Electronic_Energy_ev	-33527.32885
PM7_Dipole_Debye	20.21986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	375.72
PM7_COSMO_Volue_cubic_ang	432.8
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	6.403
PM7_Global_Hardness_ev	3.2015
PM7_Global_Softness_ev	0.31235358425737936
PM7_Chemical_Potential_ev	-6.8995
PM7_Electronigativity_ev	6.8995
PM7_Back_Donation_Energy_ev	-0.800375
PM7_Electrophilicity_ev	7.4344994924254255
OPENEYE_Name	3-[(5-hydroxy-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-16-yl)amino]propyl-dimethyl-ammonium
SMILES	c1cc2c(c3c1cc(cc3)O)c4c([nH]2)c(cnc4NCCC[NH+](C)C)C
Canonical_SMILES	Oc1ccc2c(c1)ccc1c2c2c(NCCC[NH+](C)C)ncc(c2[nH]1)C
InChI	1/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)/p+1/fC21H25N4O/h22,25H/q+1
InChI_3D	1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)/p+1
AuxInfo	1/1/N:16,17,18,19,1,4,2,3,20,21,5,6,11,7,14,8,12,9,10,13,15,24,22,23,25,26/E:(2,3)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2d7;s8;s9;d6;s3d9;d10s11;s4d5;s10;s11;;;;s19;s19;s6d15;s12s13;s15s20;s17s18s21;s14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s26;s25;/rC:-.8562,-2.5284,0;-1.741,-.0093,0;-1.7341,-3.0343,0;-.8777,.4983,0;.0036,-1.0051,0;-6.1155,-2.5317,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-2.6076,-1.5144,0;-4.3639,-1.5167,0;-5.24,-3.0345,0;-2.6096,-2.528,0;-4.367,-2.5302,0;;-5.2387,-1.0093,0;-5.2387,-4.0345,0;-8.1951,2.8626,0;-9.1986,1.1325,0;-6.9668,.9941,0;-6.1017,.4924,0;-7.8318,1.4959,0;-6.1172,-1.5142,0;-3.4873,-3.0381,0;-5.2367,-.0093,0;-8.6968,1.9976,0;.8633,.5047,0;-.4224,-2.777,0;-2.1757,.2377,0;-1.7345,-3.5343,0;-.8815,.9983,0;.4375,-1.2535,0;-6.548,-2.7826,0;-4.7387,-4.0339,0;-5.7387,-4.0351,0;-5.2381,-4.5345,0;-7.7626,2.6117,0;-8.6276,3.1135,0;-7.9443,3.2951,0;-9.6311,1.3834,0;-8.766,.8817,0;-9.4494,.7,0;-6.7159,1.4266,0;-7.2176,.5616,0;-5.8509,.9249,0;-6.3526,.0599,0;-7.581,1.9284,0;-8.0827,1.0633,0;-3.4866,-3.5381,0;-4.8032,.2398,0;.8606,1.0047,0;-9.1294,2.2484,0;
Duplicates	DB12868_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p7.sdf