CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187394_m1_p7 (2529303)

Formula C₃₀H₅₃N₃O₂

MW 487.77

InChIKey SBYUWOIELBWDQB-YGNKVIDZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 16

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 4.2258

PSA 93.58

MR 150.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.95732

PM7_Total_Energy_ev -5537.41478

PM7_Electronic_Energy_ev -60380.36037

PM7_Dipole_Debye 39.66034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.735

PM7_LUMO_Energy_ev -5.407

PM7_COSMO_Area_square_ang 531.83

PM7_COSMO_Volue_cubic_ang 678.58

PM7_Electron_Affinity_ev 5.407

PM7_Ionization_Energy_ev 11.735

PM7_Energy_Gap_ev 6.328

PM7_Global_Hardness_ev 3.164

PM7_Global_Softness_ev 0.31605562579013907

PM7_Chemical_Potential_ev -8.571

PM7_Electronigativity_ev 8.571

PM7_Back_Donation_Energy_ev -0.791

PM7_Electrophilicity_ev 11.609045670037927

OPENEYE_Name 3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(10-azaniumyldecyl)ammonium

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCCCCCC[NH3+])C)C)O

Canonical_SMILES [NH3+]CCCCCCCCCC[NH2+]CCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C

InChI 1/C30H51N3O2/c1-29-17-11-18-30(2,27(29)16-14-24-13-15-25(34)23-26(24)29)28(35)33-22-12-21-32-20-10-8-6-4-3-5-7-9-19-31/h13,15,23,27,32,34H,3-12,14,16-22,31H2,1-2H3,(H,33,35)/p+2/fC30H53N3O2/h31-33H/q+2

InChI_3D 1S/C30H51N3O2/c1-29-17-11-18-30(2,27(29)16-14-24-13-15-25(34)23-26(24)29)28(35)33-22-12-21-32-20-10-8-6-4-3-5-7-9-19-31/h13,15,23,27,32,34H,3-12,14,16-22,31H2,1-2H3,(H,33,35)/p+2/t27-,29-,30+/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,21,22,23,24,25,10,26,1,8,2,9,11,12,27,28,30,29,3,4,6,5,13,7,14,15,31,33,32,35,34/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;;s18;s18;s19;s20;s21;s22;s23;;s24;s25;s26;s26;s27;s7s29;s28s30;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s31;s33;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;15.7655,5.8297,0;14.8249,5.4899,0;15.4257,6.7702,0;13.8844,5.1502,0;15.086,7.7107,0;12.9439,4.8105,0;14.7463,8.6512,0;12.0034,4.4707,0;8.2413,3.1118,0;14.4065,9.5918,0;11.0629,4.131,0;7.3008,2.7721,0;9.1818,3.4515,0;14.0668,10.5323,0;6.3603,2.4323,0;10.1223,3.7913,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;16.2357,5.9995,0;15.9353,5.3594,0;14.9948,5.0197,0;14.6551,5.9602,0;14.9555,6.6003,0;15.896,6.9401,0;14.0543,4.6799,0;13.7146,5.6205,0;14.6157,7.5408,0;15.5563,7.8806,0;13.1138,4.3402,0;12.774,5.2807,0;14.276,8.4814,0;15.2165,8.8211,0;12.1733,4.0005,0;11.8335,4.941,0;8.0714,3.582,0;8.4112,2.6415,0;13.9363,9.4219,0;14.8768,9.7616,0;11.2327,3.6607,0;10.893,4.6013,0;7.4706,2.3018,0;7.1309,3.2423,0;9.012,3.9218,0;9.3517,2.9813,0;13.5965,10.3624,0;14.5371,10.7021,0;5.978,2.7546,0;10.2922,3.321,0;.2396,-2.1711,0;13.8969,11.0025,0;9.9525,4.2615,0;

Duplicates CHEMBL5187394_m1_p7;CHEMBL5221853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187394_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187394_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187394_m1_p7.sdf

Formula	C₃₀H₅₃N₃O₂
MW	487.77
InChIKey	SBYUWOIELBWDQB-YGNKVIDZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	16
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	4.2258
PSA	93.58
MR	150.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.95732
PM7_Total_Energy_ev	-5537.41478
PM7_Electronic_Energy_ev	-60380.36037
PM7_Dipole_Debye	39.66034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.735
PM7_LUMO_Energy_ev	-5.407
PM7_COSMO_Area_square_ang	531.83
PM7_COSMO_Volue_cubic_ang	678.58
PM7_Electron_Affinity_ev	5.407
PM7_Ionization_Energy_ev	11.735
PM7_Energy_Gap_ev	6.328
PM7_Global_Hardness_ev	3.164
PM7_Global_Softness_ev	0.31605562579013907
PM7_Chemical_Potential_ev	-8.571
PM7_Electronigativity_ev	8.571
PM7_Back_Donation_Energy_ev	-0.791
PM7_Electrophilicity_ev	11.609045670037927
OPENEYE_Name	3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(10-azaniumyldecyl)ammonium
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCCCCCC[NH3+])C)C)O
Canonical_SMILES	[NH3+]CCCCCCCCCC[NH2+]CCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C
InChI	1/C30H51N3O2/c1-29-17-11-18-30(2,27(29)16-14-24-13-15-25(34)23-26(24)29)28(35)33-22-12-21-32-20-10-8-6-4-3-5-7-9-19-31/h13,15,23,27,32,34H,3-12,14,16-22,31H2,1-2H3,(H,33,35)/p+2/fC30H53N3O2/h31-33H/q+2
InChI_3D	1S/C30H51N3O2/c1-29-17-11-18-30(2,27(29)16-14-24-13-15-25(34)23-26(24)29)28(35)33-22-12-21-32-20-10-8-6-4-3-5-7-9-19-31/h13,15,23,27,32,34H,3-12,14,16-22,31H2,1-2H3,(H,33,35)/p+2/t27-,29-,30+/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,21,22,23,24,25,10,26,1,8,2,9,11,12,27,28,30,29,3,4,6,5,13,7,14,15,31,33,32,35,34/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;;s18;s18;s19;s20;s21;s22;s23;;s24;s25;s26;s26;s27;s7s29;s28s30;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s31;s33;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;15.7655,5.8297,0;14.8249,5.4899,0;15.4257,6.7702,0;13.8844,5.1502,0;15.086,7.7107,0;12.9439,4.8105,0;14.7463,8.6512,0;12.0034,4.4707,0;8.2413,3.1118,0;14.4065,9.5918,0;11.0629,4.131,0;7.3008,2.7721,0;9.1818,3.4515,0;14.0668,10.5323,0;6.3603,2.4323,0;10.1223,3.7913,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;16.2357,5.9995,0;15.9353,5.3594,0;14.9948,5.0197,0;14.6551,5.9602,0;14.9555,6.6003,0;15.896,6.9401,0;14.0543,4.6799,0;13.7146,5.6205,0;14.6157,7.5408,0;15.5563,7.8806,0;13.1138,4.3402,0;12.774,5.2807,0;14.276,8.4814,0;15.2165,8.8211,0;12.1733,4.0005,0;11.8335,4.941,0;8.0714,3.582,0;8.4112,2.6415,0;13.9363,9.4219,0;14.8768,9.7616,0;11.2327,3.6607,0;10.893,4.6013,0;7.4706,2.3018,0;7.1309,3.2423,0;9.012,3.9218,0;9.3517,2.9813,0;13.5965,10.3624,0;14.5371,10.7021,0;5.978,2.7546,0;10.2922,3.321,0;.2396,-2.1711,0;13.8969,11.0025,0;9.9525,4.2615,0;
Duplicates	CHEMBL5187394_m1_p7;CHEMBL5221853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187394_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187394_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187394_m1_p7.sdf