CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188043_s0_p0 (102407)

Formula C₁₇H₁₈N₂

MW 250.34

InChIKey ZBILSSSEXRZGKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.1355

PSA 15.27

MR 85.2987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.47597

PM7_Total_Energy_ev -2702.39199

PM7_Electronic_Energy_ev -20646.96306

PM7_Dipole_Debye 1.73859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.93

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 269.16

PM7_COSMO_Volue_cubic_ang 310.66

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 7.93

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -3.813

PM7_Electronigativity_ev 3.813

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 1.765723706582463

OPENEYE_Name (2~{S},7~{R})-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

SMILES c1ccc2c(c1)Cc3ccccc3N4C2CNCC4

Canonical_SMILES c1ccc2c(c1)Cc1ccccc1[C@H]1N2CCNC1

InChI 1/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

InChI_3D 1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m0/s1

AuxInfo 1/0/N:1,3,2,4,5,7,6,8,14,15,13,16,9,11,10,12,17,18,19/rA:37cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;s14s16;s12s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.1042,3.9206,0;3.6067,3.0505,0;1.5956,3.0447,0;2.1035,2.1801,0;2.0986,3.9177,0;3.1091,2.183,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.0164,4.4128,0;3.5739,4.0921,0;3.9894,3.3723,0;3.9903,2.7298,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.8478,4.3502,0;

Duplicates ChEBI188043_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p0.sdf

Formula	C₁₇H₁₈N₂
MW	250.34
InChIKey	ZBILSSSEXRZGKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.1355
PSA	15.27
MR	85.2987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.47597
PM7_Total_Energy_ev	-2702.39199
PM7_Electronic_Energy_ev	-20646.96306
PM7_Dipole_Debye	1.73859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.93
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	269.16
PM7_COSMO_Volue_cubic_ang	310.66
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	7.93
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-3.813
PM7_Electronigativity_ev	3.813
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	1.765723706582463
OPENEYE_Name	(2~{S},7~{R})-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene
SMILES	c1ccc2c(c1)Cc3ccccc3N4C2CNCC4
Canonical_SMILES	c1ccc2c(c1)Cc1ccccc1[C@H]1N2CCNC1
InChI	1/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2
InChI_3D	1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m0/s1
AuxInfo	1/0/N:1,3,2,4,5,7,6,8,14,15,13,16,9,11,10,12,17,18,19/rA:37cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;s14s16;s12s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.1042,3.9206,0;3.6067,3.0505,0;1.5956,3.0447,0;2.1035,2.1801,0;2.0986,3.9177,0;3.1091,2.183,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.0164,4.4128,0;3.5739,4.0921,0;3.9894,3.3723,0;3.9903,2.7298,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.8478,4.3502,0;
Duplicates	ChEBI188043_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p0.sdf