CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182703_p0 (97705)

Formula C₁₇H₂₁N₃

MW 267.37

InChIKey OMGIBPZQATWNBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.9575

PSA 40.71

MR 85.5614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.56171

PM7_Total_Energy_ev -2929.95496

PM7_Electronic_Energy_ev -21729.53884

PM7_Dipole_Debye 4.41431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 317.13

PM7_COSMO_Volue_cubic_ang 345.18

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.5738015332739534

OPENEYE_Name ~{N}-methyl-4-(1-methyl-9~{H}-pyrido[3,4-b]indol-4-yl)butan-1-amine

SMILES c1ccc2c(c1)c3c(cnc(c3[nH]2)C)CCCCNC

Canonical_SMILES CNCCCCc1cnc(c2c1c1ccccc1[nH]2)C

InChI 1/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3

InChI_3D 1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,15,16,14,3,4,17,5,11,8,6,9,7,10,20,18,19/rA:41nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d5s7;d4s6;d7;s10;s11;;s8;s14;s15;s16;s5d11;s9s10;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;.7904,-5.1622,0;3.0145,-1.1555,0;2.7031,-2.1058,0;2.3918,-3.0561,0;2.0804,-4.0064,0;4.6201,.9615,0;2.1552,2.0893,0;1.7691,-4.9567,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;.8932,-5.6515,0;.6877,-4.6729,0;.3011,-5.265,0;3.4896,-1.3112,0;2.5393,-.9998,0;3.1783,-2.2615,0;2.228,-1.9501,0;2.8669,-3.2118,0;1.9166,-2.9004,0;2.5556,-4.1621,0;1.6053,-3.8507,0;2.1548,2.5893,0;2.1028,-5.3291,0;

Duplicates ChEBI182703_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p0.sdf

Formula	C₁₇H₂₁N₃
MW	267.37
InChIKey	OMGIBPZQATWNBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.9575
PSA	40.71
MR	85.5614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.56171
PM7_Total_Energy_ev	-2929.95496
PM7_Electronic_Energy_ev	-21729.53884
PM7_Dipole_Debye	4.41431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	317.13
PM7_COSMO_Volue_cubic_ang	345.18
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.5738015332739534
OPENEYE_Name	~{N}-methyl-4-(1-methyl-9~{H}-pyrido[3,4-b]indol-4-yl)butan-1-amine
SMILES	c1ccc2c(c1)c3c(cnc(c3[nH]2)C)CCCCNC
Canonical_SMILES	CNCCCCc1cnc(c2c1c1ccccc1[nH]2)C
InChI	1/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3
InChI_3D	1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,15,16,14,3,4,17,5,11,8,6,9,7,10,20,18,19/rA:41nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d5s7;d4s6;d7;s10;s11;;s8;s14;s15;s16;s5d11;s9s10;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;.7904,-5.1622,0;3.0145,-1.1555,0;2.7031,-2.1058,0;2.3918,-3.0561,0;2.0804,-4.0064,0;4.6201,.9615,0;2.1552,2.0893,0;1.7691,-4.9567,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;.8932,-5.6515,0;.6877,-4.6729,0;.3011,-5.265,0;3.4896,-1.3112,0;2.5393,-.9998,0;3.1783,-2.2615,0;2.228,-1.9501,0;2.8669,-3.2118,0;1.9166,-2.9004,0;2.5556,-4.1621,0;1.6053,-3.8507,0;2.1548,2.5893,0;2.1028,-5.3291,0;
Duplicates	ChEBI182703_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p0.sdf