CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13496_p7 (11256)

Formula C₁₉H₂₉N₂

MW 285.45

InChIKey PLIGPBGDXASWPX-QWQBVXMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 2.8349

PSA 9.37

MR 93.6277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.90669

PM7_Total_Energy_ev -3091.0651

PM7_Electronic_Energy_ev -26043.55866

PM7_Dipole_Debye 22.65742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 336.33

PM7_COSMO_Volue_cubic_ang 392.8

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 6.004

PM7_Global_Hardness_ev 3.002

PM7_Global_Softness_ev 0.3331112591605596

PM7_Chemical_Potential_ev -7.199

PM7_Electronigativity_ev 7.199

PM7_Back_Donation_Energy_ev -0.7505

PM7_Electrophilicity_ev 8.63184560293138

OPENEYE_Name 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c3c(n2CCC[NH+](C)C)CCCCCC3

Canonical_SMILES C[NH+](CCCn1c2CCCCCCc2c2c1cccc2)C

InChI 1/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3/p+1/fC19H29N2/h20H/q+1

InChI_3D 1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,13,14,11,12,1,2,17,9,3,10,4,19,18,6,5,8,7,21,20/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;s10;s11;s12s13;;;;s17;s17;s7s8s18;s15s16s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.1075,.2968,0;3.3598,2.6978,0;4.102,.1923,0;4.3543,2.5932,0;4.8791,.8216,0;4.9837,1.8161,0;-.1407,6.1799,0;.6296,7.3659,0;1.2533,4.4315,0;1.4612,3.4533,0;1.0454,5.4096,0;1.6691,2.4752,0;.8375,6.3878,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.1857,-.1971,0;2.6507,.0934,0;2.9553,2.9917,0;3.539,3.1646,0;4.5065,-.1016,0;3.9228,-.2745,0;4.2761,3.0871,0;4.8111,2.7966,0;5.373,.8998,0;5.0825,.3648,0;5.2776,2.2206,0;5.4505,1.6369,0;-.0367,5.6908,0;-.2446,6.6689,0;-.6297,6.0759,0;1.1187,7.4699,0;.1405,7.262,0;.5256,7.855,0;.7642,4.3275,0;1.7424,4.5354,0;1.9503,3.5573,0;.9721,3.3494,0;.5563,5.3057,0;1.5345,5.5136,0;1.3266,6.4917,0;

Duplicates DB13496_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p7.sdf

Formula	C₁₉H₂₉N₂
MW	285.45
InChIKey	PLIGPBGDXASWPX-QWQBVXMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	2.8349
PSA	9.37
MR	93.6277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.90669
PM7_Total_Energy_ev	-3091.0651
PM7_Electronic_Energy_ev	-26043.55866
PM7_Dipole_Debye	22.65742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	336.33
PM7_COSMO_Volue_cubic_ang	392.8
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	6.004
PM7_Global_Hardness_ev	3.002
PM7_Global_Softness_ev	0.3331112591605596
PM7_Chemical_Potential_ev	-7.199
PM7_Electronigativity_ev	7.199
PM7_Back_Donation_Energy_ev	-0.7505
PM7_Electrophilicity_ev	8.63184560293138
OPENEYE_Name	3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c3c(n2CCC[NH+](C)C)CCCCCC3
Canonical_SMILES	C[NH+](CCCn1c2CCCCCCc2c2c1cccc2)C
InChI	1/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3/p+1/fC19H29N2/h20H/q+1
InChI_3D	1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,13,14,11,12,1,2,17,9,3,10,4,19,18,6,5,8,7,21,20/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;s10;s11;s12s13;;;;s17;s17;s7s8s18;s15s16s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.1075,.2968,0;3.3598,2.6978,0;4.102,.1923,0;4.3543,2.5932,0;4.8791,.8216,0;4.9837,1.8161,0;-.1407,6.1799,0;.6296,7.3659,0;1.2533,4.4315,0;1.4612,3.4533,0;1.0454,5.4096,0;1.6691,2.4752,0;.8375,6.3878,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.1857,-.1971,0;2.6507,.0934,0;2.9553,2.9917,0;3.539,3.1646,0;4.5065,-.1016,0;3.9228,-.2745,0;4.2761,3.0871,0;4.8111,2.7966,0;5.373,.8998,0;5.0825,.3648,0;5.2776,2.2206,0;5.4505,1.6369,0;-.0367,5.6908,0;-.2446,6.6689,0;-.6297,6.0759,0;1.1187,7.4699,0;.1405,7.262,0;.5256,7.855,0;.7642,4.3275,0;1.7424,4.5354,0;1.9503,3.5573,0;.9721,3.3494,0;.5563,5.3057,0;1.5345,5.5136,0;1.3266,6.4917,0;
Duplicates	DB13496_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p7.sdf