CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04873_p7 (5227)

Formula C₂₂H₃₂N₃O₂

MW 370.51

InChIKey KVCSJPATKXABRQ-VYMCGFDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.2087

PSA 47.7

MR 114.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.69027

PM7_Total_Energy_ev -4277.57636

PM7_Electronic_Energy_ev -37359.48803

PM7_Dipole_Debye 17.71333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.306

PM7_LUMO_Energy_ev -3.355

PM7_COSMO_Area_square_ang 409.77

PM7_COSMO_Volue_cubic_ang 469.13

PM7_Electron_Affinity_ev 3.355

PM7_Ionization_Energy_ev 10.306

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -6.8305

PM7_Electronigativity_ev 6.8305

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 6.71208894403683

OPENEYE_Name ~{N}-[(1-butylpiperidin-1-ium-4-yl)methyl]-3,4-dihydro-2~{H}-[1,3]oxazino[3,2-a]indole-10-carboxamide

SMILES c1ccc2c(c1)c(c3n2CCCO3)C(=O)NCC4CC[NH+](CC4)CCCC

Canonical_SMILES CCCC[N@@H+]1CC[C@H](CC1)CNC(=O)c1c2OCCCn2c2c1cccc2

InChI 1/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)/p+1/fC22H32N3O2/h23-24H/q+1

InChI_3D 1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)/p+1

AuxInfo 1/1/N:18,20,21,1,2,10,3,4,11,12,22,13,14,15,16,19,17,5,7,6,9,8,25,24,23,26,27/E:(9,10)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;;s10;s11;s12;s10;s11s12;;s17;s18;s20;s21;s7s8s13;s14s15s22;s9s19;d9;s8s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;1.6566,.5296,0;2.4666,1.122,0;1.9631,-.4291,0;3.2835,.528,0;2.4652,2.122,0;4.6229,-.9863,0;.6105,5.1939,0;1.9391,6.3097,0;3.631,-1.1862,0;-.036,5.9637,0;1.2926,7.0794,0;4.9434,-.0258,0;1.5947,5.3708,0;-4.378,7.724,0;1.5971,3.6208,0;-3.3927,7.5527,0;-2.4075,7.3814,0;-1.4223,7.2101,0;2.9631,-.4326,0;.3018,6.9103,0;1.5985,2.6208,0;3.3306,2.6232,0;4.2719,.7349,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;5.1174,-1.0602,0;4.6355,-1.4861,0;.7826,4.7244,0;.1778,4.9433,0;2.2607,6.6925,0;2.3717,6.059,0;3.8138,-1.6516,0;3.2047,-1.4474,0;-.3565,5.5799,0;-.4701,6.2118,0;1.1233,7.5499,0;1.726,7.3288,0;5.2548,.3654,0;5.3829,-.2643,0;2.0871,5.2837,0;-4.4636,7.2314,0;-4.2923,8.2166,0;-4.8706,7.8097,0;2.0971,3.6215,0;1.0971,3.6201,0;-3.3071,8.0453,0;-3.4784,7.0601,0;-2.3219,7.874,0;-2.4932,6.8888,0;-1.3366,7.7027,0;-1.508,6.7175,0;1.1658,2.3702,0;.3026,7.4103,0;

Duplicates DB04873_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p7.sdf

Formula	C₂₂H₃₂N₃O₂
MW	370.51
InChIKey	KVCSJPATKXABRQ-VYMCGFDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.2087
PSA	47.7
MR	114.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.69027
PM7_Total_Energy_ev	-4277.57636
PM7_Electronic_Energy_ev	-37359.48803
PM7_Dipole_Debye	17.71333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.306
PM7_LUMO_Energy_ev	-3.355
PM7_COSMO_Area_square_ang	409.77
PM7_COSMO_Volue_cubic_ang	469.13
PM7_Electron_Affinity_ev	3.355
PM7_Ionization_Energy_ev	10.306
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-6.8305
PM7_Electronigativity_ev	6.8305
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	6.71208894403683
OPENEYE_Name	~{N}-[(1-butylpiperidin-1-ium-4-yl)methyl]-3,4-dihydro-2~{H}-[1,3]oxazino[3,2-a]indole-10-carboxamide
SMILES	c1ccc2c(c1)c(c3n2CCCO3)C(=O)NCC4CC[NH+](CC4)CCCC
Canonical_SMILES	CCCC[N@@H+]1CC[C@H](CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChI	1/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)/p+1/fC22H32N3O2/h23-24H/q+1
InChI_3D	1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)/p+1
AuxInfo	1/1/N:18,20,21,1,2,10,3,4,11,12,22,13,14,15,16,19,17,5,7,6,9,8,25,24,23,26,27/E:(9,10)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;;s10;s11;s12;s10;s11s12;;s17;s18;s20;s21;s7s8s13;s14s15s22;s9s19;d9;s8s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;1.6566,.5296,0;2.4666,1.122,0;1.9631,-.4291,0;3.2835,.528,0;2.4652,2.122,0;4.6229,-.9863,0;.6105,5.1939,0;1.9391,6.3097,0;3.631,-1.1862,0;-.036,5.9637,0;1.2926,7.0794,0;4.9434,-.0258,0;1.5947,5.3708,0;-4.378,7.724,0;1.5971,3.6208,0;-3.3927,7.5527,0;-2.4075,7.3814,0;-1.4223,7.2101,0;2.9631,-.4326,0;.3018,6.9103,0;1.5985,2.6208,0;3.3306,2.6232,0;4.2719,.7349,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;5.1174,-1.0602,0;4.6355,-1.4861,0;.7826,4.7244,0;.1778,4.9433,0;2.2607,6.6925,0;2.3717,6.059,0;3.8138,-1.6516,0;3.2047,-1.4474,0;-.3565,5.5799,0;-.4701,6.2118,0;1.1233,7.5499,0;1.726,7.3288,0;5.2548,.3654,0;5.3829,-.2643,0;2.0871,5.2837,0;-4.4636,7.2314,0;-4.2923,8.2166,0;-4.8706,7.8097,0;2.0971,3.6215,0;1.0971,3.6201,0;-3.3071,8.0453,0;-3.4784,7.0601,0;-2.3219,7.874,0;-2.4932,6.8888,0;-1.3366,7.7027,0;-1.508,6.7175,0;1.1658,2.3702,0;.3026,7.4103,0;
Duplicates	DB04873_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p7.sdf