CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104457_m2 (4633)

Formula C₂₇H₃₂N₂O₄P

MW 479.53

InChIKey MPBQTRIZAVVVNY-CMVQFWODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.5853

PSA 79.81

MR 143.793

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.99283

PM7_Total_Energy_ev -5472.3215

PM7_Electronic_Energy_ev -51076.70115

PM7_Dipole_Debye 4.91023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.585

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 481.87

PM7_COSMO_Volue_cubic_ang 592.33

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 11.585

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -7.7645

PM7_Electronigativity_ev 7.7645

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 7.889996106530559

OPENEYE_Name [4-benzhydryl-1-[(~{E})-cinnamyl]piperazin-1-ium-1-yl]methyl dihydrogen phosphate

SMILES c1ccc(cc1)C=CC[N+]2(CCN(CC2)C(c3ccccc3)c4ccccc4)COP(=O)(O)O

Canonical_SMILES OP(=O)(OC[N+]1(C/C=C/c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1)O

InChI 1/C27H31N2O4P/c30-34(31,32)33-23-29(20-10-13-24-11-4-1-5-12-24)21-18-28(19-22-29)27(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,27H,18-23H2,(H-,30,31,32)/p+1/fC27H32N2O4P/h30-31H/q+1

InChI_3D 1S/C27H31N2O4P/c30-34(31,32)33-23-29(20-10-13-24-11-4-1-5-12-24)21-18-28(19-22-29)27(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,27H,18-23H2,(H-,30,31,32)/p+1/b13-10+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,21,22,25,23,24,26,16,17,18,27,28,29,30,31,32,33,34/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(18,19)(21,22)(25,26)(30,31,32)/F:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,21,22,25,23,24,26,16,17,18,27,28,29,31,32,30,33,34/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(18,19)(21,22)(25,26)(30,31)/CRV:29+1,31-1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;;s17s18;s21s22s27;s23s24s25s26;;;;s26;d30s31s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:-3.8283,5.7426,0;.8674,-6.008,0;-2.893,-2.2476,0;-2.8443,5.921,0;-4.1712,4.8032,0;-.0001,-5.5105,0;1.7349,-5.5105,0;-2.3955,-1.3801,0;-2.3955,-3.1151,0;-2.1967,5.1523,0;-3.5236,4.0345,0;-.0001,-4.5053,0;1.7349,-4.5053,0;-1.3903,-1.3801,0;-1.3903,-3.1151,0;-2.5331,4.2051,0;.8674,-3.9976,0;-.8826,-2.2476,0;-1.8888,3.4403,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-2.2476,0;.8674,-.4976,0;.8674,1.5126,0;3.9276,5.1454,0;4.0482,3.7364,0;2.5186,5.0249,0;2.6391,3.6158,0;3.2834,4.3806,0;-4.1504,6.125,0;.8674,-6.508,0;-3.393,-2.2476,0;-2.6749,6.3915,0;-4.6636,4.7162,0;-.4328,-5.7611,0;2.1675,-5.7611,0;-2.6461,-.9474,0;-2.6461,-3.5477,0;-1.7047,5.2415,0;-3.6951,3.5648,0;-.4338,-4.2566,0;2.1686,-4.2566,0;-1.1416,-.9464,0;-1.1416,-3.5488,0;-2.0589,2.9701,0;-.7342,4.086,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;1.6125,3.1731,0;2.3773,2.5289,0;1.3674,-2.2476,0;4.5184,3.9065,0;2.0484,4.8548,0;

Duplicates CHEMBL104457_m2;CHEMBL1179916

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104457_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104457_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104457_m2.sdf

Formula	C₂₇H₃₂N₂O₄P
MW	479.53
InChIKey	MPBQTRIZAVVVNY-CMVQFWODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.5853
PSA	79.81
MR	143.793
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.99283
PM7_Total_Energy_ev	-5472.3215
PM7_Electronic_Energy_ev	-51076.70115
PM7_Dipole_Debye	4.91023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.585
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	481.87
PM7_COSMO_Volue_cubic_ang	592.33
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	11.585
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-7.7645
PM7_Electronigativity_ev	7.7645
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	7.889996106530559
OPENEYE_Name	[4-benzhydryl-1-[(~{E})-cinnamyl]piperazin-1-ium-1-yl]methyl dihydrogen phosphate
SMILES	c1ccc(cc1)C=CC[N+]2(CCN(CC2)C(c3ccccc3)c4ccccc4)COP(=O)(O)O
Canonical_SMILES	OP(=O)(OC[N+]1(C/C=C/c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1)O
InChI	1/C27H31N2O4P/c30-34(31,32)33-23-29(20-10-13-24-11-4-1-5-12-24)21-18-28(19-22-29)27(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,27H,18-23H2,(H-,30,31,32)/p+1/fC27H32N2O4P/h30-31H/q+1
InChI_3D	1S/C27H31N2O4P/c30-34(31,32)33-23-29(20-10-13-24-11-4-1-5-12-24)21-18-28(19-22-29)27(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,27H,18-23H2,(H-,30,31,32)/p+1/b13-10+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,21,22,25,23,24,26,16,17,18,27,28,29,30,31,32,33,34/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(18,19)(21,22)(25,26)(30,31,32)/F:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,21,22,25,23,24,26,16,17,18,27,28,29,31,32,30,33,34/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(18,19)(21,22)(25,26)(30,31)/CRV:29+1,31-1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;;s17s18;s21s22s27;s23s24s25s26;;;;s26;d30s31s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:-3.8283,5.7426,0;.8674,-6.008,0;-2.893,-2.2476,0;-2.8443,5.921,0;-4.1712,4.8032,0;-.0001,-5.5105,0;1.7349,-5.5105,0;-2.3955,-1.3801,0;-2.3955,-3.1151,0;-2.1967,5.1523,0;-3.5236,4.0345,0;-.0001,-4.5053,0;1.7349,-4.5053,0;-1.3903,-1.3801,0;-1.3903,-3.1151,0;-2.5331,4.2051,0;.8674,-3.9976,0;-.8826,-2.2476,0;-1.8888,3.4403,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-2.2476,0;.8674,-.4976,0;.8674,1.5126,0;3.9276,5.1454,0;4.0482,3.7364,0;2.5186,5.0249,0;2.6391,3.6158,0;3.2834,4.3806,0;-4.1504,6.125,0;.8674,-6.508,0;-3.393,-2.2476,0;-2.6749,6.3915,0;-4.6636,4.7162,0;-.4328,-5.7611,0;2.1675,-5.7611,0;-2.6461,-.9474,0;-2.6461,-3.5477,0;-1.7047,5.2415,0;-3.6951,3.5648,0;-.4338,-4.2566,0;2.1686,-4.2566,0;-1.1416,-.9464,0;-1.1416,-3.5488,0;-2.0589,2.9701,0;-.7342,4.086,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;1.6125,3.1731,0;2.3773,2.5289,0;1.3674,-2.2476,0;4.5184,3.9065,0;2.0484,4.8548,0;
Duplicates	CHEMBL104457_m2;CHEMBL1179916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104457_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104457_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104457_m2.sdf