CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04859_p7 (5204)

Formula C₂₅H₃₃N₂O

MW 377.55

InChIKey PMBLXLOXUGVTGB-PTAVVKFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.6

PSA 33.54

MR 125.139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.66188

PM7_Total_Energy_ev -4177.89135

PM7_Electronic_Energy_ev -35604.34021

PM7_Dipole_Debye 17.89744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 431.97

PM7_COSMO_Volue_cubic_ang 493.86

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 5.818

PM7_Global_Hardness_ev 2.909

PM7_Global_Softness_ev 0.3437607425232039

PM7_Chemical_Potential_ev -6.71

PM7_Electronigativity_ev 6.71

PM7_Back_Donation_Energy_ev -0.72725

PM7_Electrophilicity_ev 7.738759023719491

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CCC(=O)c3ccc4c(c3)NCCCC4

Canonical_SMILES O=C(c1ccc2c(c1)NCCCC2)CC[C@@H]1CC[N@H+](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/p+1/fC25H33N2O/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:14.1805,2.8695,0;14.1821,1.8694,0;13.3165,3.3731,0;3.9596,.4979,0;3.0895,1.006,0;13.3109,1.368,0;12.4453,2.8716,0;3.0837,-1.0052,0;3.9567,-.5076,0;2.222,.5029,0;12.4381,1.8665,0;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;11.5715,1.3676,0;5.6887,-.5149,0;6.5569,-.0185,0;1.4241,-1.1362,0;10.0548,.4945,0;4.8164,-2.0112,0;14.6138,3.1189,0;14.6151,1.6195,0;13.3179,3.8731,0;4.3936,.7462,0;3.0902,1.506,0;13.3117,.868,0;12.0134,3.1234,0;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;11.8209,.9343,0;11.322,1.8009,0;5.4406,-.0808,0;5.9369,-.949,0;6.805,-.4526,0;6.3087,.4155,0;1.5361,-1.6235,0;10.3742,.1099,0;

Duplicates DB04859_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p7.sdf

Formula	C₂₅H₃₃N₂O
MW	377.55
InChIKey	PMBLXLOXUGVTGB-PTAVVKFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.6
PSA	33.54
MR	125.139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.66188
PM7_Total_Energy_ev	-4177.89135
PM7_Electronic_Energy_ev	-35604.34021
PM7_Dipole_Debye	17.89744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	431.97
PM7_COSMO_Volue_cubic_ang	493.86
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	5.818
PM7_Global_Hardness_ev	2.909
PM7_Global_Softness_ev	0.3437607425232039
PM7_Chemical_Potential_ev	-6.71
PM7_Electronigativity_ev	6.71
PM7_Back_Donation_Energy_ev	-0.72725
PM7_Electrophilicity_ev	7.738759023719491
OPENEYE_Name	3-(1-benzylpiperidin-1-ium-4-yl)-1-(2,3,4,5-tetrahydro-1~{H}-1-benzazepin-8-yl)propan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CCC(=O)c3ccc4c(c3)NCCCC4
Canonical_SMILES	O=C(c1ccc2c(c1)NCCCC2)CC[C@@H]1CC[N@H+](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/p+1/fC25H33N2O/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:14.1805,2.8695,0;14.1821,1.8694,0;13.3165,3.3731,0;3.9596,.4979,0;3.0895,1.006,0;13.3109,1.368,0;12.4453,2.8716,0;3.0837,-1.0052,0;3.9567,-.5076,0;2.222,.5029,0;12.4381,1.8665,0;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;11.5715,1.3676,0;5.6887,-.5149,0;6.5569,-.0185,0;1.4241,-1.1362,0;10.0548,.4945,0;4.8164,-2.0112,0;14.6138,3.1189,0;14.6151,1.6195,0;13.3179,3.8731,0;4.3936,.7462,0;3.0902,1.506,0;13.3117,.868,0;12.0134,3.1234,0;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;11.8209,.9343,0;11.322,1.8009,0;5.4406,-.0808,0;5.9369,-.949,0;6.805,-.4526,0;6.3087,.4155,0;1.5361,-1.6235,0;10.3742,.1099,0;
Duplicates	DB04859_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04859_p7.sdf