CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04859_p0 (5203)

Formula C₂₅H₃₂N₂O

MW 376.54

InChIKey PMBLXLOXUGVTGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.3858

PSA 32.34

MR 124.176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.72475

PM7_Total_Energy_ev -4170.31344

PM7_Electronic_Energy_ev -35152.91946

PM7_Dipole_Debye 4.77611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 430.54

PM7_COSMO_Volue_cubic_ang 491.22

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 2.237281781557744

OPENEYE_Name 3-(1-benzyl-4-piperidyl)-1-(2,3,4,5-tetrahydro-1~{H}-1-benzazepin-8-yl)propan-1-one

SMILES c1ccc(cc1)CN2CCC(CC2)CCC(=O)c3ccc4c(c3)NCCCC4

Canonical_SMILES O=C(c1ccc2c(c1)NCCCC2)CCC1CCN(CC1)Cc1ccccc1

InChI 1/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2

InChI_3D 1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2

AuxInfo 1/0/N:1,2,3,15,16,6,7,14,25,5,4,24,17,18,19,20,21,8,23,22,11,10,9,12,13,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s5;d6s7;s8d10;s9;s10;s14;s15;;;s16;s17;s18;s17s18;s11;s13;s22s24;s12s19;s20s21s23;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;s23;s23;s24;s24;s25;s25;s26;/rC:14.002,-.2147,0;13.3589,-.9805,0;13.6657,.7271,0;3.9596,.4979,0;3.0895,1.006,0;12.3696,-.8028,0;12.6764,.9049,0;3.0837,-1.0052,0;3.9567,-.5076,0;2.222,.5029,0;12.0233,.1409,0;2.2192,-.5026,0;4.8206,-1.0112,0;1.429,1.1418,0;.4384,.9159,0;;8.7191,1.6159,0;8.4123,-.0917,0;.436,-.9143,0;9.7085,1.4382,0;9.4017,-.2695,0;8.0761,.8501,0;11.039,.3177,0;5.6887,-.5149,0;6.5569,-.0185,0;1.4241,-1.1362,0;10.0548,.4945,0;4.8164,-2.0112,0;14.4941,-.3031,0;13.5291,-1.4507,0;13.9889,1.1087,0;4.3936,.7462,0;3.0902,1.506,0;12.0481,-1.1857,0;12.5083,1.3758,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;8.2865,1.8665,0;8.8912,2.0854,0;8.4102,-.5917,0;7.9195,-.176,0;.4365,-1.4143,0;-.0516,-1.0249,0;9.7091,1.9382,0;10.2008,1.5253,0;9.8329,-.5226,0;9.2282,-.7385,0;7.7556,1.2338,0;10.9506,-.1744,0;11.1274,.8098,0;5.4406,-.0808,0;5.9369,-.949,0;6.805,-.4526,0;6.3087,.4155,0;1.5361,-1.6235,0;

Duplicates DB04859_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p0.sdf

Formula	C₂₅H₃₂N₂O
MW	376.54
InChIKey	PMBLXLOXUGVTGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.3858
PSA	32.34
MR	124.176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.72475
PM7_Total_Energy_ev	-4170.31344
PM7_Electronic_Energy_ev	-35152.91946
PM7_Dipole_Debye	4.77611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	430.54
PM7_COSMO_Volue_cubic_ang	491.22
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	2.237281781557744
OPENEYE_Name	3-(1-benzyl-4-piperidyl)-1-(2,3,4,5-tetrahydro-1~{H}-1-benzazepin-8-yl)propan-1-one
SMILES	c1ccc(cc1)CN2CCC(CC2)CCC(=O)c3ccc4c(c3)NCCCC4
Canonical_SMILES	O=C(c1ccc2c(c1)NCCCC2)CCC1CCN(CC1)Cc1ccccc1
InChI	1/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2
InChI_3D	1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2
AuxInfo	1/0/N:1,2,3,15,16,6,7,14,25,5,4,24,17,18,19,20,21,8,23,22,11,10,9,12,13,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s5;d6s7;s8d10;s9;s10;s14;s15;;;s16;s17;s18;s17s18;s11;s13;s22s24;s12s19;s20s21s23;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;s23;s23;s24;s24;s25;s25;s26;/rC:14.002,-.2147,0;13.3589,-.9805,0;13.6657,.7271,0;3.9596,.4979,0;3.0895,1.006,0;12.3696,-.8028,0;12.6764,.9049,0;3.0837,-1.0052,0;3.9567,-.5076,0;2.222,.5029,0;12.0233,.1409,0;2.2192,-.5026,0;4.8206,-1.0112,0;1.429,1.1418,0;.4384,.9159,0;;8.7191,1.6159,0;8.4123,-.0917,0;.436,-.9143,0;9.7085,1.4382,0;9.4017,-.2695,0;8.0761,.8501,0;11.039,.3177,0;5.6887,-.5149,0;6.5569,-.0185,0;1.4241,-1.1362,0;10.0548,.4945,0;4.8164,-2.0112,0;14.4941,-.3031,0;13.5291,-1.4507,0;13.9889,1.1087,0;4.3936,.7462,0;3.0902,1.506,0;12.0481,-1.1857,0;12.5083,1.3758,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;8.2865,1.8665,0;8.8912,2.0854,0;8.4102,-.5917,0;7.9195,-.176,0;.4365,-1.4143,0;-.0516,-1.0249,0;9.7091,1.9382,0;10.2008,1.5253,0;9.8329,-.5226,0;9.2282,-.7385,0;7.7556,1.2338,0;10.9506,-.1744,0;11.1274,.8098,0;5.4406,-.0808,0;5.9369,-.949,0;6.805,-.4526,0;6.3087,.4155,0;1.5361,-1.6235,0;
Duplicates	DB04859_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p0.sdf