CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192294_p7 (2534666)

Formula C₂₁H₂₇N₂O

MW 323.46

InChIKey IILNTLLMTGCHCD-WEOHXHPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.2337

PSA 16.91

MR 107.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.71304

PM7_Total_Energy_ev -3604.97145

PM7_Electronic_Energy_ev -30750.79494

PM7_Dipole_Debye 5.152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.629

PM7_LUMO_Energy_ev -3.522

PM7_COSMO_Area_square_ang 357.63

PM7_COSMO_Volue_cubic_ang 416.44

PM7_Electron_Affinity_ev 3.522

PM7_Ionization_Energy_ev 10.629

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -7.0755

PM7_Electronigativity_ev 7.0755

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 7.044139615871676

OPENEYE_Name (1~{R},3~{a}~{R},9~{b}~{R})-8-methoxy-5-methyl-1-(p-tolylmethyl)-1,2,3,3~{a},4,9~{b}-hexahydropyrrolo[3,2-c]quinolin-1-ium

SMILES c1cc(ccc1C)C[NH+]2CCC3C2c4cc(ccc4N(C3)C)OC

Canonical_SMILES COc1ccc2c(c1)[C@H]1[C@@H](CN2C)CC[N@@H+]1Cc1ccc(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/p+1/fC21H27N2O/h23H/q+1

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/p+1/t17-,21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.3089,5.9427,0;3.0338,5.7558,0;1.2006,4.9433,0;2.9255,4.7564,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;2.2249,6.3438,0;2.0083,4.3451,0;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;2.3327,7.338,0;2.6036,-2.2489,0;-1.732,1.0006,0;1.8198,2.6053,0;2.6038,-.4989,0;2.814,2.4976,0;-.8675,1.5031,0;.9057,6.2385,0;3.4909,5.9583,0;.7426,4.7428,0;3.3299,4.4624,0;.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;2.6019,1.0124,0;3.422,1.5028,0;2.8297,7.2842,0;1.8356,7.3919,0;2.3865,7.8351,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;1.766,2.1082,0;1.3227,2.6592,0;2.8156,2.9976,0;

Duplicates CHEMBL5192294_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p7.sdf

Formula	C₂₁H₂₇N₂O
MW	323.46
InChIKey	IILNTLLMTGCHCD-WEOHXHPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.2337
PSA	16.91
MR	107.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.71304
PM7_Total_Energy_ev	-3604.97145
PM7_Electronic_Energy_ev	-30750.79494
PM7_Dipole_Debye	5.152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.629
PM7_LUMO_Energy_ev	-3.522
PM7_COSMO_Area_square_ang	357.63
PM7_COSMO_Volue_cubic_ang	416.44
PM7_Electron_Affinity_ev	3.522
PM7_Ionization_Energy_ev	10.629
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-7.0755
PM7_Electronigativity_ev	7.0755
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	7.044139615871676
OPENEYE_Name	(1~{R},3~{a}~{R},9~{b}~{R})-8-methoxy-5-methyl-1-(p-tolylmethyl)-1,2,3,3~{a},4,9~{b}-hexahydropyrrolo[3,2-c]quinolin-1-ium
SMILES	c1cc(ccc1C)C[NH+]2CCC3C2c4cc(ccc4N(C3)C)OC
Canonical_SMILES	COc1ccc2c(c1)[C@H]1[C@@H](CN2C)CC[N@@H+]1Cc1ccc(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/p+1/fC21H27N2O/h23H/q+1
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/p+1/t17-,21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.3089,5.9427,0;3.0338,5.7558,0;1.2006,4.9433,0;2.9255,4.7564,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;2.2249,6.3438,0;2.0083,4.3451,0;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;2.3327,7.338,0;2.6036,-2.2489,0;-1.732,1.0006,0;1.8198,2.6053,0;2.6038,-.4989,0;2.814,2.4976,0;-.8675,1.5031,0;.9057,6.2385,0;3.4909,5.9583,0;.7426,4.7428,0;3.3299,4.4624,0;.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;2.6019,1.0124,0;3.422,1.5028,0;2.8297,7.2842,0;1.8356,7.3919,0;2.3865,7.8351,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;1.766,2.1082,0;1.3227,2.6592,0;2.8156,2.9976,0;
Duplicates	CHEMBL5192294_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192294_p7.sdf