CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15265_p0 (12348)

Formula C₂₄H₃₄N₆O

MW 422.57

InChIKey XNUNVQKARNSSEO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1276

PSA 64.6

MR 135.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.97314

PM7_Total_Energy_ev -4818.83252

PM7_Electronic_Energy_ev -45272.15971

PM7_Dipole_Debye 7.90977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 442.21

PM7_COSMO_Volue_cubic_ang 537.9

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 2.8727389310977207

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

SMILES c1cc(nc(c1)N2CCCN(CC2)C3CCN(CC3)C(C)C)C(=O)Nc4ccncc4

Canonical_SMILES CC(N1CCC(CC1)N1CCCN(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)/f/h26H

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)

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:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;1.4519,4.106,0;.1267,2.9862,0;.6314,-.7843,0;.2149,.9798,0;.8031,4.8738,0;-.5221,3.754,0;2.2562,.0066,0;2.0276,.9866,0;1.1104,3.1661,0;-.5528,6.6838,0;-2.0805,5.393,0;-1.3166,6.0384,0;.1578,-7.6435,0;1.501,-2.5131,0;1.6314,-.783,0;1.1181,1.4161,0;-.1872,4.7017,0;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;1.8853,3.8566,0;1.7724,4.4898,0;-.3052,2.7343,0;.3002,2.5173,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;1.2358,5.1244,0;.6324,5.3437,0;-.9569,4.0008,0;-.8414,3.3692,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;1.603,3.0805,0;-.8755,7.0657,0;-.2301,6.3019,0;-.1709,7.0065,0;-1.7578,5.0111,0;-2.4032,5.7749,0;-2.4624,5.0703,0;-1.6393,6.4203,0;2.3315,-5.1751,0;

Duplicates DB15265_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p0.sdf

Formula	C₂₄H₃₄N₆O
MW	422.57
InChIKey	XNUNVQKARNSSEO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1276
PSA	64.6
MR	135.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.97314
PM7_Total_Energy_ev	-4818.83252
PM7_Electronic_Energy_ev	-45272.15971
PM7_Dipole_Debye	7.90977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	442.21
PM7_COSMO_Volue_cubic_ang	537.9
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	2.8727389310977207
OPENEYE_Name	6-[(1~{S},4~{S})-4-(1-isopropyl-4-piperidyl)-1,4-diazepan-1-yl]-~{N}-(4-pyridyl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)N2CCCN(CC2)C3CCN(CC3)C(C)C)C(=O)Nc4ccncc4
Canonical_SMILES	CC(N1CCC(CC1)N1CCCN(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)/f/h26H
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)
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:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;1.4519,4.106,0;.1267,2.9862,0;.6314,-.7843,0;.2149,.9798,0;.8031,4.8738,0;-.5221,3.754,0;2.2562,.0066,0;2.0276,.9866,0;1.1104,3.1661,0;-.5528,6.6838,0;-2.0805,5.393,0;-1.3166,6.0384,0;.1578,-7.6435,0;1.501,-2.5131,0;1.6314,-.783,0;1.1181,1.4161,0;-.1872,4.7017,0;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;1.8853,3.8566,0;1.7724,4.4898,0;-.3052,2.7343,0;.3002,2.5173,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;1.2358,5.1244,0;.6324,5.3437,0;-.9569,4.0008,0;-.8414,3.3692,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;1.603,3.0805,0;-.8755,7.0657,0;-.2301,6.3019,0;-.1709,7.0065,0;-1.7578,5.0111,0;-2.4032,5.7749,0;-2.4624,5.0703,0;-1.6393,6.4203,0;2.3315,-5.1751,0;
Duplicates	DB15265_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15265_p0.sdf