CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07061_p7 (6413)

Formula C₂₂H₃₃N₂O

MW 341.52

InChIKey AXYFCRIRLKSCRR-AOIGRXIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.0855

PSA 41.77

MR 107.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.25024

PM7_Total_Energy_ev -3810.06792

PM7_Electronic_Energy_ev -34230.99741

PM7_Dipole_Debye 11.67534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -3.419

PM7_COSMO_Area_square_ang 385.93

PM7_COSMO_Volue_cubic_ang 455.58

PM7_Electron_Affinity_ev 3.419

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -6.9485

PM7_Electronigativity_ev 6.9485

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 6.8397297421731125

OPENEYE_Name cyclohexyl-[(2~{S})-2-hydroxy-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propyl]ammonium

SMILES c1cc2c(cc1C)c3c(n2CC(C[NH2+]C4CCCCC4)O)CCCC3

Canonical_SMILES O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)C[NH2+]C1CCCCC1

InChI 1/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/p+1/fC22H33N2O/h23H/q+1

InChI_3D 1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:19,13,14,15,11,12,16,17,9,10,1,2,3,21,20,6,18,22,5,4,8,7,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s5;s8;s9;s10s11;;s13;s13;s14;s15;s16s17;s6;;;s20s21;s7s8s20;s18s21;s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s24;/rC:;.6786,.7423,0;1.2916,-1.175,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;3.7519,8.4113,0;4.0961,7.4724,0;2.7676,8.5884,0;3.4495,6.7027,0;2.121,7.8187,0;2.4587,6.872,0;-.3669,-1.698,0;2.4652,2.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4666,1.122,0;2.4611,5.122,0;1.4638,3.1206,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;3.7526,8.9113,0;4.2442,8.4983,0;4.5287,7.7229,0;4.4176,7.0895,0;2.335,8.8391,0;2.9398,9.0578,0;3.8828,6.4533,0;3.28,6.2323,0;1.6869,7.5707,0;1.8006,8.2026,0;1.9661,6.7864,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;2.9638,3.1227,0;2.9611,5.1227,0;1.2144,2.6873,0;1.9611,5.1213,0;

Duplicates DB07061_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p7.sdf

Formula	C₂₂H₃₃N₂O
MW	341.52
InChIKey	AXYFCRIRLKSCRR-AOIGRXIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.0855
PSA	41.77
MR	107.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.25024
PM7_Total_Energy_ev	-3810.06792
PM7_Electronic_Energy_ev	-34230.99741
PM7_Dipole_Debye	11.67534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-3.419
PM7_COSMO_Area_square_ang	385.93
PM7_COSMO_Volue_cubic_ang	455.58
PM7_Electron_Affinity_ev	3.419
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-6.9485
PM7_Electronigativity_ev	6.9485
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	6.8397297421731125
OPENEYE_Name	cyclohexyl-[(2~{S})-2-hydroxy-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propyl]ammonium
SMILES	c1cc2c(cc1C)c3c(n2CC(C[NH2+]C4CCCCC4)O)CCCC3
Canonical_SMILES	O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)C[NH2+]C1CCCCC1
InChI	1/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/p+1/fC22H33N2O/h23H/q+1
InChI_3D	1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:19,13,14,15,11,12,16,17,9,10,1,2,3,21,20,6,18,22,5,4,8,7,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s5;s8;s9;s10s11;;s13;s13;s14;s15;s16s17;s6;;;s20s21;s7s8s20;s18s21;s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s24;/rC:;.6786,.7423,0;1.2916,-1.175,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;3.7519,8.4113,0;4.0961,7.4724,0;2.7676,8.5884,0;3.4495,6.7027,0;2.121,7.8187,0;2.4587,6.872,0;-.3669,-1.698,0;2.4652,2.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4666,1.122,0;2.4611,5.122,0;1.4638,3.1206,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;3.7526,8.9113,0;4.2442,8.4983,0;4.5287,7.7229,0;4.4176,7.0895,0;2.335,8.8391,0;2.9398,9.0578,0;3.8828,6.4533,0;3.28,6.2323,0;1.6869,7.5707,0;1.8006,8.2026,0;1.9661,6.7864,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;2.9638,3.1227,0;2.9611,5.1227,0;1.2144,2.6873,0;1.9611,5.1213,0;
Duplicates	DB07061_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p7.sdf