CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12868_p0 (10633)

Formula C₂₁H₂₄N₄O

MW 348.45

InChIKey QROONAIPJKQFMC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.3199

PSA 64.18

MR 109.524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.38848

PM7_Total_Energy_ev -3942.92683

PM7_Electronic_Energy_ev -33216.40614

PM7_Dipole_Debye 4.80933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.852

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 371.77

PM7_COSMO_Volue_cubic_ang 436.82

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 7.852

PM7_Energy_Gap_ev 6.957

PM7_Global_Hardness_ev 3.4785

PM7_Global_Softness_ev 0.2874802357337933

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -0.869625

PM7_Electrophilicity_ev 2.749389427914331

OPENEYE_Name 16-[3-(dimethylamino)propylamino]-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-5-ol

SMILES c1cc2c(c3c1cc(cc3)O)c4c([nH]2)c(cnc4NCCCN(C)C)C

Canonical_SMILES CN(CCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)O)C)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)/f/h22H

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)

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:50nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.5624,2.2493,0;-8.6934,3.7476,0;-6.9653,1.7441,0;-6.1003,1.2424,0;-7.8303,2.2458,0;-6.1172,-1.5142,0;-3.4873,-3.0381,0;-5.2352,.7407,0;-8.6954,2.7476,0;.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;-9.3132,1.8158,0;-9.8115,2.6828,0;-9.9959,2.0001,0;-9.1934,3.7486,0;-8.1934,3.7466,0;-8.6924,4.2476,0;-6.7144,2.1766,0;-7.2162,1.3116,0;-5.8494,1.6749,0;-6.3511,.8099,0;-7.5795,2.6784,0;-8.0812,1.8133,0;-3.4866,-3.5381,0;-4.8017,.9898,0;.8606,1.0047,0;

Duplicates DB12868_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p0.sdf

Formula	C₂₁H₂₄N₄O
MW	348.45
InChIKey	QROONAIPJKQFMC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.3199
PSA	64.18
MR	109.524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.38848
PM7_Total_Energy_ev	-3942.92683
PM7_Electronic_Energy_ev	-33216.40614
PM7_Dipole_Debye	4.80933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.852
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	371.77
PM7_COSMO_Volue_cubic_ang	436.82
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	7.852
PM7_Energy_Gap_ev	6.957
PM7_Global_Hardness_ev	3.4785
PM7_Global_Softness_ev	0.2874802357337933
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-0.869625
PM7_Electrophilicity_ev	2.749389427914331
OPENEYE_Name	16-[3-(dimethylamino)propylamino]-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-5-ol
SMILES	c1cc2c(c3c1cc(cc3)O)c4c([nH]2)c(cnc4NCCCN(C)C)C
Canonical_SMILES	CN(CCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)O)C)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)/f/h22H
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)
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:50nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.5624,2.2493,0;-8.6934,3.7476,0;-6.9653,1.7441,0;-6.1003,1.2424,0;-7.8303,2.2458,0;-6.1172,-1.5142,0;-3.4873,-3.0381,0;-5.2352,.7407,0;-8.6954,2.7476,0;.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;-9.3132,1.8158,0;-9.8115,2.6828,0;-9.9959,2.0001,0;-9.1934,3.7486,0;-8.1934,3.7466,0;-8.6924,4.2476,0;-6.7144,2.1766,0;-7.2162,1.3116,0;-5.8494,1.6749,0;-6.3511,.8099,0;-7.5795,2.6784,0;-8.0812,1.8133,0;-3.4866,-3.5381,0;-4.8017,.9898,0;.8606,1.0047,0;
Duplicates	DB12868_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12868_p0.sdf