CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13496_p0 (11255)

Formula C₁₉H₂₈N₂

MW 284.44

InChIKey PLIGPBGDXASWPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.252

PSA 8.17

MR 92.37

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.62938

PM7_Total_Energy_ev -3084.04297

PM7_Electronic_Energy_ev -25676.08083

PM7_Dipole_Debye 4.53998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.871

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 333.99

PM7_COSMO_Volue_cubic_ang 388.91

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 7.871

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -3.807

PM7_Electronigativity_ev 3.807

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 1.7831261072834645

OPENEYE_Name 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc2c(c1)c3c(n2CCCN(C)C)CCCCCC3

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.1136,6.6968,0;1.5806,7.0569,0;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;-.2681,6.2213,0;.0409,7.1723,0;-.5891,6.8513,0;1.9152,6.6853,0;1.9522,7.3915,0;1.2461,7.4285,0;.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;

Duplicates DB13496_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p0.sdf

Formula	C₁₉H₂₈N₂
MW	284.44
InChIKey	PLIGPBGDXASWPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.252
PSA	8.17
MR	92.37
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.62938
PM7_Total_Energy_ev	-3084.04297
PM7_Electronic_Energy_ev	-25676.08083
PM7_Dipole_Debye	4.53998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.871
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	333.99
PM7_COSMO_Volue_cubic_ang	388.91
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	7.871
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-3.807
PM7_Electronigativity_ev	3.807
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	1.7831261072834645
OPENEYE_Name	3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)c3c(n2CCCN(C)C)CCCCCC3
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.1136,6.6968,0;1.5806,7.0569,0;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;-.2681,6.2213,0;.0409,7.1723,0;-.5891,6.8513,0;1.9152,6.6853,0;1.9522,7.3915,0;1.2461,7.4285,0;.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;
Duplicates	DB13496_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13496_p0.sdf