CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102150_p7 (2313)

Formula C₃₀H₄₄N₃O₂

MW 478.7

InChIKey CYJXAMPRIJGYPS-RYVRAVOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.31

logP 5.7174

PSA 37.22

MR 154.772

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.70997

PM7_Total_Energy_ev -5421.19864

PM7_Electronic_Energy_ev -57223.00961

PM7_Dipole_Debye 9.37199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.254

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 512.78

PM7_COSMO_Volue_cubic_ang 659.22

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 11.254

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -7.422

PM7_Electronigativity_ev 7.422

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 7.187641440501044

OPENEYE_Name 4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-ium-1-yl]-(3-methoxyphenyl)methyl]-~{N}-butyl-~{N}-ethyl-benzamide

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CCCC)[NH+]3CC(N(CC3C)CC=C)C

Canonical_SMILES CCCCN(C(=O)c1ccc(cc1)[C@@H]([N@@H+]1C[C@@H](C)N(C[C@@H]1C)CC=C)c1cccc(c1)OC)CC

InChI 1/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3/p+1/fC30H44N3O2/h33H/q+1

InChI_3D 1S/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3/p+1/t23-,24+,29-/m1/s1

AuxInfo 1/1/N:22,13,23,21,20,24,26,14,28,27,1,4,7,5,6,2,3,25,29,8,16,17,19,18,10,9,11,12,30,15,33,31,32,34,35/E:(14,15)(16,17)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s26;s23;s27;s10s11;s16s19s25;s17s18s30;s15s28s29;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;/rC:-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.0823,2.978,0;2.5087,2.0634,0;1.3909,3.3903,0;-1.7131,3.5706,0;-1.411,1.8621,0;3.0991,3.695,0;1.5615,2.3998,0;-.4211,2.0371,0;-2.062,2.6279,0;.0014,-4.7527,0;.8674,-4.2527,0;3.8639,4.3392,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;7.8635,6.5761,0;5.1554,2.0301,0;-3.6898,3.2196,0;.8674,-3.2527,0;7.0987,5.9318,0;6.3339,5.2876,0;4.9798,3.0146,0;5.5691,4.6433,0;.2231,1.2723,0;.8674,-1.5027,0;.8674,.5075,0;4.8043,3.999,0;3.6884,5.3237,0;-3.0467,2.4538,0;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;.4101,3.065,0;2.598,1.5714,0;.9213,3.5618,0;-2.0335,3.9544,0;-1.5804,1.3917,0;.0014,-5.2527,0;-.4316,-4.5027,0;1.3004,-4.5027,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;-.8967,-.6678,0;-1.0722,.3167,0;-1.4767,-.2633,0;1.6049,-2.1156,0;2.5452,-1.7753,0;2.2452,-2.4156,0;8.1856,6.1937,0;7.5414,6.9585,0;8.2459,6.8982,0;4.6631,1.9423,0;5.6476,2.1179,0;5.2431,1.5379,0;-3.307,3.5411,0;-4.0727,2.898,0;-4.0114,3.6024,0;.3674,-3.2527,0;1.3674,-3.2527,0;6.7765,6.3142,0;7.4208,5.5494,0;6.0117,5.67,0;6.656,4.9052,0;5.472,3.1023,0;4.4876,2.9268,0;5.2469,5.0257,0;5.8912,4.2609,0;-.1593,.9502,0;1.1895,.8899,0;

Duplicates CHEMBL102150_p7;CHEMBL431250_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p7.sdf

Formula	C₃₀H₄₄N₃O₂
MW	478.7
InChIKey	CYJXAMPRIJGYPS-RYVRAVOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.31
logP	5.7174
PSA	37.22
MR	154.772
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.70997
PM7_Total_Energy_ev	-5421.19864
PM7_Electronic_Energy_ev	-57223.00961
PM7_Dipole_Debye	9.37199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.254
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	512.78
PM7_COSMO_Volue_cubic_ang	659.22
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	11.254
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-7.422
PM7_Electronigativity_ev	7.422
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	7.187641440501044
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-ium-1-yl]-(3-methoxyphenyl)methyl]-~{N}-butyl-~{N}-ethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CCCC)[NH+]3CC(N(CC3C)CC=C)C
Canonical_SMILES	CCCCN(C(=O)c1ccc(cc1)[C@@H]([N@@H+]1C[C@@H](C)N(C[C@@H]1C)CC=C)c1cccc(c1)OC)CC
InChI	1/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3/p+1/fC30H44N3O2/h33H/q+1
InChI_3D	1S/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3/p+1/t23-,24+,29-/m1/s1
AuxInfo	1/1/N:22,13,23,21,20,24,26,14,28,27,1,4,7,5,6,2,3,25,29,8,16,17,19,18,10,9,11,12,30,15,33,31,32,34,35/E:(14,15)(16,17)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s26;s23;s27;s10s11;s16s19s25;s17s18s30;s15s28s29;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;/rC:-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.0823,2.978,0;2.5087,2.0634,0;1.3909,3.3903,0;-1.7131,3.5706,0;-1.411,1.8621,0;3.0991,3.695,0;1.5615,2.3998,0;-.4211,2.0371,0;-2.062,2.6279,0;.0014,-4.7527,0;.8674,-4.2527,0;3.8639,4.3392,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;7.8635,6.5761,0;5.1554,2.0301,0;-3.6898,3.2196,0;.8674,-3.2527,0;7.0987,5.9318,0;6.3339,5.2876,0;4.9798,3.0146,0;5.5691,4.6433,0;.2231,1.2723,0;.8674,-1.5027,0;.8674,.5075,0;4.8043,3.999,0;3.6884,5.3237,0;-3.0467,2.4538,0;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;.4101,3.065,0;2.598,1.5714,0;.9213,3.5618,0;-2.0335,3.9544,0;-1.5804,1.3917,0;.0014,-5.2527,0;-.4316,-4.5027,0;1.3004,-4.5027,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;-.8967,-.6678,0;-1.0722,.3167,0;-1.4767,-.2633,0;1.6049,-2.1156,0;2.5452,-1.7753,0;2.2452,-2.4156,0;8.1856,6.1937,0;7.5414,6.9585,0;8.2459,6.8982,0;4.6631,1.9423,0;5.6476,2.1179,0;5.2431,1.5379,0;-3.307,3.5411,0;-4.0727,2.898,0;-4.0114,3.6024,0;.3674,-3.2527,0;1.3674,-3.2527,0;6.7765,6.3142,0;7.4208,5.5494,0;6.0117,5.67,0;6.656,4.9052,0;5.472,3.1023,0;4.4876,2.9268,0;5.2469,5.0257,0;5.8912,4.2609,0;-.1593,.9502,0;1.1895,.8899,0;
Duplicates	CHEMBL102150_p7;CHEMBL431250_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p7.sdf