CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31361_m2_p0 (9330)

Formula C₂₈H₃₈N₄O

MW 446.63

InChIKey NWPJLRSCSQHPJV-XIPNIRHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.7603

PSA 52.81

MR 146.47

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.14234

PM7_Total_Energy_ev -4992.10179

PM7_Electronic_Energy_ev -52040.9354

PM7_Dipole_Debye 2.91128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.748

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 439.36

PM7_COSMO_Volue_cubic_ang 578.07

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 7.748

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -3.732

PM7_Electronigativity_ev 3.732

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 1.7340418326693228

OPENEYE_Name 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(1-piperidyl)piperidine-4-carboxamide

SMILES c1ccc2c(c1)CCc3ccccc3N2CCCN4CCC(CC4)(C(=O)N)N5CCCCC5

Canonical_SMILES NC(=O)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1

InChI 1/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)/f/h29H2

InChI_3D 1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)

AuxInfo 1/1/N:16,1,2,3,4,17,18,26,5,6,7,8,14,15,19,20,28,21,22,27,23,24,9,10,11,12,13,25,32,31,30,29,33/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s11s12s27;s21s22s25;s23s24s28;s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s32;s32;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;4.0004,-8.3625,0;2.3292,1.193,0;3.3333,1.1944,0;.4693,-9.9193,0;.1195,-8.9824,0;1.4545,-10.0905,0;2.0013,-6.5321,0;3.7363,-6.5244,0;.7615,-8.2089,0;2.0965,-9.317,0;1.9969,-5.5269,0;3.7319,-5.5193,0;2.871,-7.0257,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;1.7533,-8.3723,0;2.8621,-5.0154,0;4.9846,-8.1855,0;3.6616,-9.3033,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;.4715,-10.4193,0;-.0226,-10.0092,0;-.3117,-9.2356,0;-.2043,-8.6014,0;1.8887,-10.3386,0;1.2851,-10.5609,0;1.8333,-7.003,0;1.5084,-6.4479,0;4.2284,-6.4359,0;3.9084,-6.9939,0;.3267,-7.9621,0;.9281,-7.7375,0;2.5292,-9.0664,0;2.4192,-9.699,0;1.505,-5.6168,0;1.822,-5.0585,0;3.9027,-5.0493,0;4.2245,-5.6049,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;5.154,-7.715,0;5.3073,-8.5674,0;

Duplicates ChEBI31361_m2_p0;ChEBI135729_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p0.sdf

Formula	C₂₈H₃₈N₄O
MW	446.63
InChIKey	NWPJLRSCSQHPJV-XIPNIRHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.7603
PSA	52.81
MR	146.47
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.14234
PM7_Total_Energy_ev	-4992.10179
PM7_Electronic_Energy_ev	-52040.9354
PM7_Dipole_Debye	2.91128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.748
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	439.36
PM7_COSMO_Volue_cubic_ang	578.07
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	7.748
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-3.732
PM7_Electronigativity_ev	3.732
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	1.7340418326693228
OPENEYE_Name	1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(1-piperidyl)piperidine-4-carboxamide
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCCN4CCC(CC4)(C(=O)N)N5CCCCC5
Canonical_SMILES	NC(=O)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1
InChI	1/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)/f/h29H2
InChI_3D	1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)
AuxInfo	1/1/N:16,1,2,3,4,17,18,26,5,6,7,8,14,15,19,20,28,21,22,27,23,24,9,10,11,12,13,25,32,31,30,29,33/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s11s12s27;s21s22s25;s23s24s28;s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s32;s32;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;4.0004,-8.3625,0;2.3292,1.193,0;3.3333,1.1944,0;.4693,-9.9193,0;.1195,-8.9824,0;1.4545,-10.0905,0;2.0013,-6.5321,0;3.7363,-6.5244,0;.7615,-8.2089,0;2.0965,-9.317,0;1.9969,-5.5269,0;3.7319,-5.5193,0;2.871,-7.0257,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;1.7533,-8.3723,0;2.8621,-5.0154,0;4.9846,-8.1855,0;3.6616,-9.3033,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;.4715,-10.4193,0;-.0226,-10.0092,0;-.3117,-9.2356,0;-.2043,-8.6014,0;1.8887,-10.3386,0;1.2851,-10.5609,0;1.8333,-7.003,0;1.5084,-6.4479,0;4.2284,-6.4359,0;3.9084,-6.9939,0;.3267,-7.9621,0;.9281,-7.7375,0;2.5292,-9.0664,0;2.4192,-9.699,0;1.505,-5.6168,0;1.822,-5.0585,0;3.9027,-5.0493,0;4.2245,-5.6049,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;5.154,-7.715,0;5.3073,-8.5674,0;
Duplicates	ChEBI31361_m2_p0;ChEBI135729_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p0.sdf