CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14882_p0 (12091)

Formula C₂₄H₂₆N₄O₃

MW 418.49

InChIKey CTLOSZHDGZLOQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.012

PSA 70.57

MR 130.949

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.17593

PM7_Total_Energy_ev -4928.02204

PM7_Electronic_Energy_ev -45151.2638

PM7_Dipole_Debye 4.63559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 409.71

PM7_COSMO_Volue_cubic_ang 489.32

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 3.264926446727961

OPENEYE_Name 14-methoxy-9-[(4-methylpiperazin-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1,6,11,13(18),14,16-hexaene-8,10-dione

SMILES c1cc2c(c3c4c(c5c(c3[nH]2)CCC5)C(=O)N(C4=O)CN6CCN(CC6)C)c(c1)OC

Canonical_SMILES COc1cccc2c1c1c([nH]2)c2CCCc2c2c1c(=O)n(c2=O)CN1CCN(CC1)C

InChI 1/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3

InChI_3D 1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3

AuxInfo 1/0/N:22,23,17,1,15,16,2,3,18,19,20,21,24,8,9,10,12,7,5,4,6,11,14,13,25,27,28,26,30,29,31/E:(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s6;d7;s8;s2d5;s4d9;d3s5;s6;s7;s8;s9;s15s16;;;s18;s19;;;;s10s11;s13s14s24;s18s19s22;s20s21s24;d13;d14;s12s23;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:4.6726,6.9389,0;3.8636,7.5266,0;4.5681,5.9443,0;1.8674,5.9175,0;2.8455,6.1254,0;1.3674,5.0514,0;.3674,5.0514,0;-.1326,5.9175,0;.3674,6.7835,0;2.9501,7.1199,0;1.3674,6.7835,0;3.6546,5.5376,0;1.6764,4.1004,0;.0584,4.1004,0;-1.1107,6.1254,0;-.3017,7.5266,0;-1.2153,7.1199,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;4.3591,3.9553,0;.8674,2.5126,0;2.0365,7.5266,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6275,3.7914,0;-.8927,3.7914,0;3.55,4.5431,0;5.1294,7.1422,0;3.9159,8.0239,0;4.9726,5.6504,0;-1.163,5.6281,0;-1.6107,6.1254,0;-.5517,7.9596,0;.1028,7.8205,0;-1.7044,7.0159,0;-1.3698,7.5954,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.6529,4.3598,0;4.0652,3.5508,0;4.7636,3.6614,0;1.3674,2.5126,0;.3674,2.5126,0;1.9326,8.0157,0;

Duplicates DB14882_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p0.sdf

Formula	C₂₄H₂₆N₄O₃
MW	418.49
InChIKey	CTLOSZHDGZLOQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.012
PSA	70.57
MR	130.949
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.17593
PM7_Total_Energy_ev	-4928.02204
PM7_Electronic_Energy_ev	-45151.2638
PM7_Dipole_Debye	4.63559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	409.71
PM7_COSMO_Volue_cubic_ang	489.32
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	3.264926446727961
OPENEYE_Name	14-methoxy-9-[(4-methylpiperazin-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1,6,11,13(18),14,16-hexaene-8,10-dione
SMILES	c1cc2c(c3c4c(c5c(c3[nH]2)CCC5)C(=O)N(C4=O)CN6CCN(CC6)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1c1c([nH]2)c2CCCc2c2c1c(=O)n(c2=O)CN1CCN(CC1)C
InChI	1/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3
InChI_3D	1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3
AuxInfo	1/0/N:22,23,17,1,15,16,2,3,18,19,20,21,24,8,9,10,12,7,5,4,6,11,14,13,25,27,28,26,30,29,31/E:(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s6;d7;s8;s2d5;s4d9;d3s5;s6;s7;s8;s9;s15s16;;;s18;s19;;;;s10s11;s13s14s24;s18s19s22;s20s21s24;d13;d14;s12s23;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:4.6726,6.9389,0;3.8636,7.5266,0;4.5681,5.9443,0;1.8674,5.9175,0;2.8455,6.1254,0;1.3674,5.0514,0;.3674,5.0514,0;-.1326,5.9175,0;.3674,6.7835,0;2.9501,7.1199,0;1.3674,6.7835,0;3.6546,5.5376,0;1.6764,4.1004,0;.0584,4.1004,0;-1.1107,6.1254,0;-.3017,7.5266,0;-1.2153,7.1199,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;4.3591,3.9553,0;.8674,2.5126,0;2.0365,7.5266,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6275,3.7914,0;-.8927,3.7914,0;3.55,4.5431,0;5.1294,7.1422,0;3.9159,8.0239,0;4.9726,5.6504,0;-1.163,5.6281,0;-1.6107,6.1254,0;-.5517,7.9596,0;.1028,7.8205,0;-1.7044,7.0159,0;-1.3698,7.5954,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.6529,4.3598,0;4.0652,3.5508,0;4.7636,3.6614,0;1.3674,2.5126,0;.3674,2.5126,0;1.9326,8.0157,0;
Duplicates	DB14882_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p0.sdf