CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15265_p7 (12349)

Formula C₂₄H₃₆N₆O

MW 424.59

InChIKey XNUNVQKARNSSEO-RVULBCMUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.556

PSA 67

MR 137.585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 375.34008

PM7_Total_Energy_ev -4830.23615

PM7_Electronic_Energy_ev -46490.57966

PM7_Dipole_Debye 39.66673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.922

PM7_LUMO_Energy_ev -6.848

PM7_COSMO_Area_square_ang 443.23

PM7_COSMO_Volue_cubic_ang 546.18

PM7_Electron_Affinity_ev 6.848

PM7_Ionization_Energy_ev 12.922

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -9.885

PM7_Electronigativity_ev 9.885

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 16.087129568653275

OPENEYE_Name 6-[(1~{S},4~{S})-4-(1-isopropylpiperidin-1-ium-4-yl)-1,4-diazepan-4-ium-1-yl]-~{N}-(4-pyridyl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)N2CCC[NH+](CC2)C3CC[NH+](CC3)C(C)C)C(=O)Nc4ccncc4

Canonical_SMILES CC([N@@H+]1CC[C@H](CC1)[N@H+]1CCCN(CC1)c1cccc(n1)C(=O)Nc1ccncc1)C

InChI 1/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)/p+2/fC24H36N6O/h26,28-29H/q+2

InChI_3D 1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)/p+2

AuxInfo 1/1/N:22,23,1,12,2,3,4,5,13,14,6,7,16,15,17,18,20,19,24,8,21,9,10,11,25,30,26,29,28,27,31/E:(1,2)(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s4d5;s2;d3;s9;;;;s12;s12;s13;s14;;s19;s13s14;;;s22s23;s6d7;d9s10;s10s15s19;s16s20s21;s17s18s24;s8s11;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s30;s28;s29;/rC:3.5066,-2.6523,0;2.9502,-3.4833,0;3.0704,-1.7525,0;1.7204,-6.8689,0;.2786,-5.9037,0;1.1612,-7.7042,0;-.2806,-6.739,0;1.2763,-5.9729,0;1.9474,-3.4137,0;2.0676,-1.6829,0;1.3911,-4.2447,0;;-.8346,3.2959,0;.9,3.2602,0;.6314,-.7843,0;.2149,.9798,0;-.8139,4.3009,0;.9207,4.2651,0;2.2562,.0066,0;2.0276,.9866,0;.0224,2.7807,0;-1.6642,6.9299,0;-.2579,6.7803,0;-1.0358,6.152,0;.1578,-7.6435,0;1.501,-2.5131,0;1.6314,-.783,0;1.1181,1.4161,0;.0639,4.7906,0;1.8326,-5.1419,0;.3933,-4.1784,0;4.0054,-2.687,0;3.1703,-3.9323,0;3.3503,-1.3382,0;2.2193,-6.9013,0;.0586,-5.4547,0;1.3832,-8.1522,0;-.7794,-6.7044,0;-.3094,-.3927,0;-.452,.2137,0;-1.0144,2.8294,0;-1.3252,3.3924,0;1.3942,3.3363,0;1.0604,2.7866,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;-1.3078,4.2233,0;-.977,4.7736,0;1.1032,4.7306,0;1.4111,4.1672,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;-.3064,2.404,0;-1.2752,7.2441,0;-2.0531,6.6157,0;-1.9783,7.3188,0;-.5721,7.1693,0;.0563,6.3914,0;.1311,7.0945,0;-1.4247,5.8378,0;2.3315,-5.1751,0;1.4277,1.8087,0;.3939,5.1663,0;

Duplicates DB15265_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p7.sdf

Formula	C₂₄H₃₆N₆O
MW	424.59
InChIKey	XNUNVQKARNSSEO-RVULBCMUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.556
PSA	67
MR	137.585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	375.34008
PM7_Total_Energy_ev	-4830.23615
PM7_Electronic_Energy_ev	-46490.57966
PM7_Dipole_Debye	39.66673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.922
PM7_LUMO_Energy_ev	-6.848
PM7_COSMO_Area_square_ang	443.23
PM7_COSMO_Volue_cubic_ang	546.18
PM7_Electron_Affinity_ev	6.848
PM7_Ionization_Energy_ev	12.922
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-9.885
PM7_Electronigativity_ev	9.885
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	16.087129568653275
OPENEYE_Name	6-[(1~{S},4~{S})-4-(1-isopropylpiperidin-1-ium-4-yl)-1,4-diazepan-4-ium-1-yl]-~{N}-(4-pyridyl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)N2CCC[NH+](CC2)C3CC[NH+](CC3)C(C)C)C(=O)Nc4ccncc4
Canonical_SMILES	CC([N@@H+]1CC[C@H](CC1)[N@H+]1CCCN(CC1)c1cccc(n1)C(=O)Nc1ccncc1)C
InChI	1/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)/p+2/fC24H36N6O/h26,28-29H/q+2
InChI_3D	1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)/p+2
AuxInfo	1/1/N:22,23,1,12,2,3,4,5,13,14,6,7,16,15,17,18,20,19,24,8,21,9,10,11,25,30,26,29,28,27,31/E:(1,2)(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s4d5;s2;d3;s9;;;;s12;s12;s13;s14;;s19;s13s14;;;s22s23;s6d7;d9s10;s10s15s19;s16s20s21;s17s18s24;s8s11;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s30;s28;s29;/rC:3.5066,-2.6523,0;2.9502,-3.4833,0;3.0704,-1.7525,0;1.7204,-6.8689,0;.2786,-5.9037,0;1.1612,-7.7042,0;-.2806,-6.739,0;1.2763,-5.9729,0;1.9474,-3.4137,0;2.0676,-1.6829,0;1.3911,-4.2447,0;;-.8346,3.2959,0;.9,3.2602,0;.6314,-.7843,0;.2149,.9798,0;-.8139,4.3009,0;.9207,4.2651,0;2.2562,.0066,0;2.0276,.9866,0;.0224,2.7807,0;-1.6642,6.9299,0;-.2579,6.7803,0;-1.0358,6.152,0;.1578,-7.6435,0;1.501,-2.5131,0;1.6314,-.783,0;1.1181,1.4161,0;.0639,4.7906,0;1.8326,-5.1419,0;.3933,-4.1784,0;4.0054,-2.687,0;3.1703,-3.9323,0;3.3503,-1.3382,0;2.2193,-6.9013,0;.0586,-5.4547,0;1.3832,-8.1522,0;-.7794,-6.7044,0;-.3094,-.3927,0;-.452,.2137,0;-1.0144,2.8294,0;-1.3252,3.3924,0;1.3942,3.3363,0;1.0604,2.7866,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;-1.3078,4.2233,0;-.977,4.7736,0;1.1032,4.7306,0;1.4111,4.1672,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;-.3064,2.404,0;-1.2752,7.2441,0;-2.0531,6.6157,0;-1.9783,7.3188,0;-.5721,7.1693,0;.0563,6.3914,0;.1311,7.0945,0;-1.4247,5.8378,0;2.3315,-5.1751,0;1.4277,1.8087,0;.3939,5.1663,0;
Duplicates	DB15265_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p7.sdf