CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09304_p7 (8947)

Formula C₁₉H₂₀N

MW 262.37

InChIKey GVPIXRLYKVFFMK-PTSQQJSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.9892

PSA 4.44

MR 89.7107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.91406

PM7_Total_Energy_ev -2783.02975

PM7_Electronic_Energy_ev -21894.61404

PM7_Dipole_Debye 12.86148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.87

PM7_LUMO_Energy_ev -3.792

PM7_COSMO_Area_square_ang 293.18

PM7_COSMO_Volue_cubic_ang 337.77

PM7_Electron_Affinity_ev 3.792

PM7_Ionization_Energy_ev 11.87

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -7.831

PM7_Electronigativity_ev 7.831

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 7.591552488239663

OPENEYE_Name (4~{S})-4-methyl-4-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),2(7),8,10,12,15,17-heptaene

SMILES c1ccc2c(c1)C3=C(c4ccccc4C2)C[NH+](CC3)C

Canonical_SMILES C[N@H+]1CCC2=C(C1)c1ccccc1Cc1c2cccc1

InChI 1/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3/p+1/fC19H20N/h20H/q+1

InChI_3D 1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3/p+1

AuxInfo 1/1/N:19,3,4,1,2,7,8,5,6,16,18,15,17,11,12,9,10,13,14,20/F:m/rA:40cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;s13;s14;s16;;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:-.2319,.986,0;5.4423,1.0288,0;;5.2314,.0433,0;.5074,1.6773,0;4.6939,1.7071,0;.9712,-.2948,0;4.2724,-.2641,0;1.472,1.3866,0;3.7392,1.3931,0;1.7038,.4006,0;3.5284,.4074,0;2.1035,2.1801,0;3.1091,2.183,0;2.6192,-.0318,0;1.5956,3.0447,0;3.6067,3.0505,0;2.0986,3.9177,0;4.748,4.5209,0;3.1042,3.9206,0;-.7105,1.1309,0;5.9182,1.1822,0;-.3646,-.3421,0;5.6021,-.2923,0;.3936,2.1642,0;4.7978,2.1962,0;1.0863,-.7814,0;4.1672,-.7529,0;2.9322,-.4217,0;2.3096,-.4244,0;1.2143,2.7213,0;1.2116,3.3649,0;3.9894,3.3723,0;3.9903,2.7298,0;1.6285,4.088,0;2.1843,4.4103,0;4.9195,4.0512,0;4.5765,4.9905,0;5.2177,4.6924,0;3.0164,4.4128,0;

Duplicates DB09304_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09304_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09304_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09304_p7.sdf

Formula	C₁₉H₂₀N
MW	262.37
InChIKey	GVPIXRLYKVFFMK-PTSQQJSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.9892
PSA	4.44
MR	89.7107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.91406
PM7_Total_Energy_ev	-2783.02975
PM7_Electronic_Energy_ev	-21894.61404
PM7_Dipole_Debye	12.86148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.87
PM7_LUMO_Energy_ev	-3.792
PM7_COSMO_Area_square_ang	293.18
PM7_COSMO_Volue_cubic_ang	337.77
PM7_Electron_Affinity_ev	3.792
PM7_Ionization_Energy_ev	11.87
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-7.831
PM7_Electronigativity_ev	7.831
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	7.591552488239663
OPENEYE_Name	(4~{S})-4-methyl-4-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
SMILES	c1ccc2c(c1)C3=C(c4ccccc4C2)C[NH+](CC3)C
Canonical_SMILES	C[N@H+]1CCC2=C(C1)c1ccccc1Cc1c2cccc1
InChI	1/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3/p+1/fC19H20N/h20H/q+1
InChI_3D	1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3/p+1
AuxInfo	1/1/N:19,3,4,1,2,7,8,5,6,16,18,15,17,11,12,9,10,13,14,20/F:m/rA:40cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;s13;s14;s16;;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:-.2319,.986,0;5.4423,1.0288,0;;5.2314,.0433,0;.5074,1.6773,0;4.6939,1.7071,0;.9712,-.2948,0;4.2724,-.2641,0;1.472,1.3866,0;3.7392,1.3931,0;1.7038,.4006,0;3.5284,.4074,0;2.1035,2.1801,0;3.1091,2.183,0;2.6192,-.0318,0;1.5956,3.0447,0;3.6067,3.0505,0;2.0986,3.9177,0;4.748,4.5209,0;3.1042,3.9206,0;-.7105,1.1309,0;5.9182,1.1822,0;-.3646,-.3421,0;5.6021,-.2923,0;.3936,2.1642,0;4.7978,2.1962,0;1.0863,-.7814,0;4.1672,-.7529,0;2.9322,-.4217,0;2.3096,-.4244,0;1.2143,2.7213,0;1.2116,3.3649,0;3.9894,3.3723,0;3.9903,2.7298,0;1.6285,4.088,0;2.1843,4.4103,0;4.9195,4.0512,0;4.5765,4.9905,0;5.2177,4.6924,0;3.0164,4.4128,0;
Duplicates	DB09304_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09304_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09304_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09304_p7.sdf