CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112375_s0_p7 (13562)

Formula C₂₂H₂₃N₂

MW 315.44

InChIKey HFAFFMCKWZOLRU-ADLQSFDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.7708

PSA 27.09

MR 110.266

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.96125

PM7_Total_Energy_ev -3378.25304

PM7_Electronic_Energy_ev -28747.39942

PM7_Dipole_Debye 7.01872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.492

PM7_LUMO_Energy_ev -3.815

PM7_COSMO_Area_square_ang 343.46

PM7_COSMO_Volue_cubic_ang 403.17

PM7_Electron_Affinity_ev 3.815

PM7_Ionization_Energy_ev 11.492

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -7.6535

PM7_Electronigativity_ev 7.6535

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 7.630071935651947

OPENEYE_Name (5~{R})-3-ethyl-2-methyl-5-phenyl-1,5-dihydrobenzo[i][2,4]benzodiazepin-4-ium

SMILES c1ccc(cc1)C2c3ccc4ccccc4c3CN(C(=[NH+]2)CC)C

Canonical_SMILES CCC1=[NH][C@H](c2ccccc2)c2c(CN1C)c1ccccc1cc2

InChI 1/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3/p+1/fC22H23N2/h23H/q+1

InChI_3D 1S/C22H23N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22-23H,3,15H2,1-2H3/t22-/m1/s1

AuxInfo 1/1/N:20,21,22,1,4,5,2,3,6,9,10,7,8,11,18,12,14,13,15,16,17,19,23,24/E:(5,6)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s11;s13d15;;s16;s14s15;;;s17s20;d17s19;s17s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;1.69,8.0411,0;.6928,8.1158,0;-.8675,.4975,0;.8675,.4975,0;2.1238,7.1401,0;.1294,7.2895,0;1.9944,5.4129,0;-.8675,1.5027,0;.8675,1.5027,0;1.4311,4.5866,0;1.5605,6.3138,0;.5633,6.3886,0;0,2.0104,0;.4339,4.6614,0;0,5.5623,0;-1.7568,4.1614,0;-.9749,5.7849,0;0,3.7604,0;-4.2344,2.9682,0;-2.6577,5.5953,0;-3.3335,3.4021,0;-.9749,3.5379,0;-1.7568,5.1614,0;0,-.5,0;1.9716,8.4542,0;.4758,8.5663,0;-1.3001,.2469,0;1.3001,.2469,0;2.6224,7.1027,0;-.3692,7.3269,0;2.493,5.3755,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.648,4.1362,0;-1.3658,6.0966,0;-.758,6.2353,0;.4875,3.6491,0;-4.4514,3.4187,0;-4.0175,2.5177,0;-4.6849,2.7512,0;-2.8747,5.1448,0;-2.4408,6.0457,0;-3.1082,5.8122,0;-3.1165,2.9516,0;-3.5504,3.8526,0;-1.0862,3.0504,0;

Duplicates CHEMBL112375_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p7.sdf

Formula	C₂₂H₂₃N₂
MW	315.44
InChIKey	HFAFFMCKWZOLRU-ADLQSFDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.7708
PSA	27.09
MR	110.266
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.96125
PM7_Total_Energy_ev	-3378.25304
PM7_Electronic_Energy_ev	-28747.39942
PM7_Dipole_Debye	7.01872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.492
PM7_LUMO_Energy_ev	-3.815
PM7_COSMO_Area_square_ang	343.46
PM7_COSMO_Volue_cubic_ang	403.17
PM7_Electron_Affinity_ev	3.815
PM7_Ionization_Energy_ev	11.492
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-7.6535
PM7_Electronigativity_ev	7.6535
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	7.630071935651947
OPENEYE_Name	(5~{R})-3-ethyl-2-methyl-5-phenyl-1,5-dihydrobenzo[i][2,4]benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2c3ccc4ccccc4c3CN(C(=[NH+]2)CC)C
Canonical_SMILES	CCC1=[NH][C@H](c2ccccc2)c2c(CN1C)c1ccccc1cc2
InChI	1/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3/p+1/fC22H23N2/h23H/q+1
InChI_3D	1S/C22H23N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22-23H,3,15H2,1-2H3/t22-/m1/s1
AuxInfo	1/1/N:20,21,22,1,4,5,2,3,6,9,10,7,8,11,18,12,14,13,15,16,17,19,23,24/E:(5,6)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s11;s13d15;;s16;s14s15;;;s17s20;d17s19;s17s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;1.69,8.0411,0;.6928,8.1158,0;-.8675,.4975,0;.8675,.4975,0;2.1238,7.1401,0;.1294,7.2895,0;1.9944,5.4129,0;-.8675,1.5027,0;.8675,1.5027,0;1.4311,4.5866,0;1.5605,6.3138,0;.5633,6.3886,0;0,2.0104,0;.4339,4.6614,0;0,5.5623,0;-1.7568,4.1614,0;-.9749,5.7849,0;0,3.7604,0;-4.2344,2.9682,0;-2.6577,5.5953,0;-3.3335,3.4021,0;-.9749,3.5379,0;-1.7568,5.1614,0;0,-.5,0;1.9716,8.4542,0;.4758,8.5663,0;-1.3001,.2469,0;1.3001,.2469,0;2.6224,7.1027,0;-.3692,7.3269,0;2.493,5.3755,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.648,4.1362,0;-1.3658,6.0966,0;-.758,6.2353,0;.4875,3.6491,0;-4.4514,3.4187,0;-4.0175,2.5177,0;-4.6849,2.7512,0;-2.8747,5.1448,0;-2.4408,6.0457,0;-3.1082,5.8122,0;-3.1165,2.9516,0;-3.5504,3.8526,0;-1.0862,3.0504,0;
Duplicates	CHEMBL112375_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p7.sdf