CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111891_s0_p7 (12985)

Formula C₂₄H₂₅N₂

MW 341.47

InChIKey CKNBSYUQDPSTTN-GGKBFACENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.67

logP 5.207

PSA 27.09

MR 117.247

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.22854

PM7_Total_Energy_ev -3650.48903

PM7_Electronic_Energy_ev -32551.11673

PM7_Dipole_Debye 5.29904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.489

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 370.48

PM7_COSMO_Volue_cubic_ang 439.09

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 12.489

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -8.0135

PM7_Electronigativity_ev 8.0135

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 7.174190844598369

OPENEYE_Name (1~{S},5~{R})-3-ethyl-2-methyl-1,5-diphenyl-1,5-dihydro-2,4-benzodiazepin-4-ium

SMILES c1ccc(cc1)C2c3ccccc3C(N(C(=[NH+]2)CC)C)c4ccccc4

Canonical_SMILES CCC1=[NH][C@H](c2ccccc2)c2c([C@@H](N1C)c1ccccc1)cccc2

InChI 1/C24H24N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-24H,3H2,1-2H3/p+1/fC24H25N2/h25H/q+1

InChI_3D 1S/C24H25N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-25H,3H2,1-2H3/t23-,24+/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s15s17;s16s18;;;s19s22;d19s20;s19s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-.2,-4.5278,0;4.3769,3.4764,0;-.7675,-3.7044,0;.7973,-4.4538,0;4.5255,2.4874,0;3.4484,3.8476,0;3.9567,-.5076,0;3.9596,.4979,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.7375,1.8634,0;2.6603,3.2235,0;3.0837,-1.0052,0;3.0895,1.006,0;.6683,-2.7146,0;2.8009,2.2283,0;2.2192,-.5026,0;2.222,.5029,0;;1.4241,-1.1362,0;1.429,1.1418,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.4159,-4.9788,0;4.7689,3.7868,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.9906,2.3039,0;3.3762,4.3424,0;4.3887,-.7594,0;4.3936,.7462,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.8118,1.3689,0;2.1961,3.4091,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2129,1.5927,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;.1242,-1.3052,0;

Duplicates CHEMBL111891_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p7.sdf

Formula	C₂₄H₂₅N₂
MW	341.47
InChIKey	CKNBSYUQDPSTTN-GGKBFACENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.67
logP	5.207
PSA	27.09
MR	117.247
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.22854
PM7_Total_Energy_ev	-3650.48903
PM7_Electronic_Energy_ev	-32551.11673
PM7_Dipole_Debye	5.29904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.489
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	370.48
PM7_COSMO_Volue_cubic_ang	439.09
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	12.489
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-8.0135
PM7_Electronigativity_ev	8.0135
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	7.174190844598369
OPENEYE_Name	(1~{S},5~{R})-3-ethyl-2-methyl-1,5-diphenyl-1,5-dihydro-2,4-benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2c3ccccc3C(N(C(=[NH+]2)CC)C)c4ccccc4
Canonical_SMILES	CCC1=[NH][C@H](c2ccccc2)c2c([C@@H](N1C)c1ccccc1)cccc2
InChI	1/C24H24N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-24H,3H2,1-2H3/p+1/fC24H25N2/h25H/q+1
InChI_3D	1S/C24H25N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-25H,3H2,1-2H3/t23-,24+/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s15s17;s16s18;;;s19s22;d19s20;s19s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-.2,-4.5278,0;4.3769,3.4764,0;-.7675,-3.7044,0;.7973,-4.4538,0;4.5255,2.4874,0;3.4484,3.8476,0;3.9567,-.5076,0;3.9596,.4979,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.7375,1.8634,0;2.6603,3.2235,0;3.0837,-1.0052,0;3.0895,1.006,0;.6683,-2.7146,0;2.8009,2.2283,0;2.2192,-.5026,0;2.222,.5029,0;;1.4241,-1.1362,0;1.429,1.1418,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.4159,-4.9788,0;4.7689,3.7868,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.9906,2.3039,0;3.3762,4.3424,0;4.3887,-.7594,0;4.3936,.7462,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.8118,1.3689,0;2.1961,3.4091,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2129,1.5927,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;.1242,-1.3052,0;
Duplicates	CHEMBL111891_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p7.sdf