CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192294_p0 (2534665)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey IILNTLLMTGCHCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.0195

PSA 15.71

MR 106.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.38026

PM7_Total_Energy_ev -3597.10125

PM7_Electronic_Energy_ev -30208.88841

PM7_Dipole_Debye 1.86234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.395

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 358.17

PM7_COSMO_Volue_cubic_ang 415.08

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 7.395

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -3.5255

PM7_Electronigativity_ev 3.5255

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 1.6060408644527717

OPENEYE_Name (1~{R},3~{a}~{R},5~{S},9~{b}~{R})-8-methoxy-5-methyl-1-(p-tolylmethyl)-3,3~{a},4,9~{b}-tetrahydro-2~{H}-pyrrolo[3,2-c]quinoline

SMILES c1cc(ccc1C)CN2CCC3C2c4cc(ccc4N(C3)C)OC

Canonical_SMILES COc1ccc2c(c1)[C@H]1[C@@H](CN2C)CCN1Cc1ccc(cc1)C

InChI 1/C21H26N2O/c1-15-4-6-16(7-5-15)13-23-11-10-17-14-22(2)20-9-8-18(24-3)12-19(20)21(17)23/h4-9,12,17,21H,10-11,13-14H2,1-3H3

InChI_3D 1S/C21H26N2O/c1-15-4-6-16(7-5-15)13-23-11-10-17-14-22(2)20-9-8-18(24-3)12-19(20)21(17)23/h4-9,12,17,21H,10-11,13-14H2,1-3H3/t17-,21-/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,3,4,6,5,13,14,7,21,15,9,10,17,12,8,11,16,22,23,24/E:(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;s13;;s8;s13s15s16;s9;;;s10;s11s15s19;s14s16s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:1.1183,5.6941,0;-.1748,4.5372,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;.14,5.4864,0;1.4805,3.9881,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.5267,6.2317,0;2.6036,-2.2489,0;-.8704,2.5031,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;-.8675,1.5031,0;1.2736,6.1693,0;-.6643,4.4356,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;3.0394,.7556,0;-.1541,6.5651,0;-.8994,5.8983,0;-.8601,6.6043,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5192294_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p0.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	IILNTLLMTGCHCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.0195
PSA	15.71
MR	106.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.38026
PM7_Total_Energy_ev	-3597.10125
PM7_Electronic_Energy_ev	-30208.88841
PM7_Dipole_Debye	1.86234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.395
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	358.17
PM7_COSMO_Volue_cubic_ang	415.08
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	7.395
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-3.5255
PM7_Electronigativity_ev	3.5255
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	1.6060408644527717
OPENEYE_Name	(1~{R},3~{a}~{R},5~{S},9~{b}~{R})-8-methoxy-5-methyl-1-(p-tolylmethyl)-3,3~{a},4,9~{b}-tetrahydro-2~{H}-pyrrolo[3,2-c]quinoline
SMILES	c1cc(ccc1C)CN2CCC3C2c4cc(ccc4N(C3)C)OC
Canonical_SMILES	COc1ccc2c(c1)[C@H]1[C@@H](CN2C)CCN1Cc1ccc(cc1)C
InChI	1/C21H26N2O/c1-15-4-6-16(7-5-15)13-23-11-10-17-14-22(2)20-9-8-18(24-3)12-19(20)21(17)23/h4-9,12,17,21H,10-11,13-14H2,1-3H3
InChI_3D	1S/C21H26N2O/c1-15-4-6-16(7-5-15)13-23-11-10-17-14-22(2)20-9-8-18(24-3)12-19(20)21(17)23/h4-9,12,17,21H,10-11,13-14H2,1-3H3/t17-,21-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,3,4,6,5,13,14,7,21,15,9,10,17,12,8,11,16,22,23,24/E:(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;s13;;s8;s13s15s16;s9;;;s10;s11s15s19;s14s16s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:1.1183,5.6941,0;-.1748,4.5372,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;.14,5.4864,0;1.4805,3.9881,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.5267,6.2317,0;2.6036,-2.2489,0;-.8704,2.5031,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;-.8675,1.5031,0;1.2736,6.1693,0;-.6643,4.4356,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;3.0394,.7556,0;-.1541,6.5651,0;-.8994,5.8983,0;-.8601,6.6043,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5192294_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p0.sdf