CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104811_p0 (5007)

Formula C₂₁H₂₂N₂

MW 302.42

InChIKey HYGVAWHIRZFQON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

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 4.32

logP 4.388

PSA 19.03

MR 99.4947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.42405

PM7_Total_Energy_ev -3247.99544

PM7_Electronic_Energy_ev -27383.15828

PM7_Dipole_Debye 3.05409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 321.68

PM7_COSMO_Volue_cubic_ang 377.92

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.115

PM7_Electronigativity_ev 4.115

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.0690646383186704

OPENEYE_Name (2~{S},10~{S},11~{R})-10-propyl-10,15-diazapentacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(20),3,5,7,13,16,18-heptaene

SMILES c1ccc2c(c1)CN(C3C2c4cccc5c4c(c[nH]5)C3)CCC

Canonical_SMILES CCCN1Cc2ccccc2[C@@H]2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI 1/C21H22N2/c1-2-10-23-13-14-6-3-4-7-16(14)21-17-8-5-9-18-20(17)15(12-22-18)11-19(21)23/h3-9,12,19,21-22H,2,10-11,13H2,1H3

InChI_3D 1S/C21H22N2/c1-2-10-23-13-14-6-3-4-7-16(14)21-17-8-5-9-18-20(17)15(12-22-18)11-19(21)23/h3-9,12,19,21-22H,2,10-11,13H2,1H3/t19-,21+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,21,15,8,16,11,13,12,10,14,18,9,17,22,23/rA:45cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s19;s20;s8s14;s16s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;.8867,.5127,0;4.3917,.5061,0;.0014,-1.0164,0;1.7684,0,0;3.5147,-.0129,0;5.2742,.0048,0;6.1692,-2.5428,0;4.4083,-1.5232,0;3.5282,-1.0128,0;.8798,-1.5245,0;1.7655,-1.018,0;4.4051,-2.5428,0;5.2814,-1.0081,0;3.527,-3.05,0;.884,-2.55,0;2.6468,-1.5228,0;2.6461,-2.5443,0;1.7786,-6.0545,0;1.775,-5.0545,0;1.7713,-4.0545,0;6.1692,-1.5208,0;1.7676,-3.0545,0;-.4333,.2496,0;.8873,1.0127,0;4.3873,1.0061,0;-.4315,-1.2665,0;2.2022,.2487,0;3.0787,.2318,0;5.7054,.2578,0;6.5228,-2.8964,0;3.8488,-3.4327,0;3.2063,-3.4336,0;.7151,-3.0206,0;.3912,-2.4653,0;2.6457,-1.0228,0;2.2129,-2.2947,0;2.2786,-6.0526,0;1.2786,-6.0563,0;1.7805,-6.5545,0;1.275,-5.0563,0;2.275,-5.0526,0;1.2713,-4.0563,0;2.2713,-4.0527,0;6.6022,-1.2708,0;

Duplicates CHEMBL104811_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104811_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104811_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104811_p0.sdf

Formula	C₂₁H₂₂N₂
MW	302.42
InChIKey	HYGVAWHIRZFQON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
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	4.32
logP	4.388
PSA	19.03
MR	99.4947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.42405
PM7_Total_Energy_ev	-3247.99544
PM7_Electronic_Energy_ev	-27383.15828
PM7_Dipole_Debye	3.05409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	321.68
PM7_COSMO_Volue_cubic_ang	377.92
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.115
PM7_Electronigativity_ev	4.115
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.0690646383186704
OPENEYE_Name	(2~{S},10~{S},11~{R})-10-propyl-10,15-diazapentacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(20),3,5,7,13,16,18-heptaene
SMILES	c1ccc2c(c1)CN(C3C2c4cccc5c4c(c[nH]5)C3)CCC
Canonical_SMILES	CCCN1Cc2ccccc2[C@@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C21H22N2/c1-2-10-23-13-14-6-3-4-7-16(14)21-17-8-5-9-18-20(17)15(12-22-18)11-19(21)23/h3-9,12,19,21-22H,2,10-11,13H2,1H3
InChI_3D	1S/C21H22N2/c1-2-10-23-13-14-6-3-4-7-16(14)21-17-8-5-9-18-20(17)15(12-22-18)11-19(21)23/h3-9,12,19,21-22H,2,10-11,13H2,1H3/t19-,21+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,21,15,8,16,11,13,12,10,14,18,9,17,22,23/rA:45cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s19;s20;s8s14;s16s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;.8867,.5127,0;4.3917,.5061,0;.0014,-1.0164,0;1.7684,0,0;3.5147,-.0129,0;5.2742,.0048,0;6.1692,-2.5428,0;4.4083,-1.5232,0;3.5282,-1.0128,0;.8798,-1.5245,0;1.7655,-1.018,0;4.4051,-2.5428,0;5.2814,-1.0081,0;3.527,-3.05,0;.884,-2.55,0;2.6468,-1.5228,0;2.6461,-2.5443,0;1.7786,-6.0545,0;1.775,-5.0545,0;1.7713,-4.0545,0;6.1692,-1.5208,0;1.7676,-3.0545,0;-.4333,.2496,0;.8873,1.0127,0;4.3873,1.0061,0;-.4315,-1.2665,0;2.2022,.2487,0;3.0787,.2318,0;5.7054,.2578,0;6.5228,-2.8964,0;3.8488,-3.4327,0;3.2063,-3.4336,0;.7151,-3.0206,0;.3912,-2.4653,0;2.6457,-1.0228,0;2.2129,-2.2947,0;2.2786,-6.0526,0;1.2786,-6.0563,0;1.7805,-6.5545,0;1.275,-5.0563,0;2.275,-5.0526,0;1.2713,-4.0563,0;2.2713,-4.0527,0;6.6022,-1.2708,0;
Duplicates	CHEMBL104811_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104811_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104811_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104811_p0.sdf