CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101694_s0_p7 (1823)

Formula C₂₉H₃₂NO₄

MW 458.58

InChIKey XALNSWJGDWVXQW-IUYZNBNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.4627

PSA 71.2

MR 132.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.29519

PM7_Total_Energy_ev -5352.03726

PM7_Electronic_Energy_ev -55055.70545

PM7_Dipole_Debye 16.0829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.11

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 427.87

PM7_COSMO_Volue_cubic_ang 548.35

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 11.11

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -7.339

PM7_Electronigativity_ev 7.339

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 7.141463935295677

OPENEYE_Name (3~{R},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-spiro[2,3,4,5,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,2'-tetralin]-7-one

SMILES c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)[NH+](CC6)CC8CC8

Canonical_SMILES Oc1ccc2c3c1O[C@@H]1[C@]43CC[N@@H+]([C@@H](C2)[C@@]4(O)C[C@]2(C1=O)CCc1c(C2)cccc1)CC1CC1

InChI 1/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/p+1/fC29H32NO4/h30H/q+1

InChI_3D 1S/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/p+1/t22-,26-,27-,28+,29-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,19,5,6,14,17,20,22,15,16,29,21,24,7,9,8,12,25,10,11,13,23,27,26,28,30,33,31,34,32/E:(5,6)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;s18;;;s20;s13;s18s19;s15;s10s20s23;s13s16s17s21;s21s25s26;s24;s22s25s29;d13;s11s23;s12;s28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s29;s33;s34;s30;/rC:-7.654,7.2647,0;-7.6885,6.2653,0;-6.7712,7.7345,0;-6.8403,5.7357,0;-.2249,3.6789,0;.3905,4.4672,0;-5.9229,7.2049,0;-5.9575,6.2055,0;-1.2152,3.8177,0;-1.5902,4.7448,0;-.9748,5.533,0;.0155,5.3942,0;-3.3437,6.6155,0;-5.0402,7.6747,0;-2.5991,3.0877,0;-5.1092,5.6759,0;-4.1919,7.1451,0;;1,0,0;-1.5902,4.7448,0;-4.261,5.1463,0;-1.4162,3.7601,0;-2.4954,6.0859,0;.5,.8682,0;-3.4473,3.6173,0;-2.53,5.0865,0;-4.2265,6.1457,0;-3.4128,4.6167,0;-.841,1.9926,0;-2.182,3.117,0;-3.3091,7.6149,0;-1.5343,6.3619,0;.6309,6.1824,0;-3.3782,5.6161,0;-8.0781,7.5296,0;-8.1299,6.0304,0;-6.7539,8.2342,0;-6.8575,5.236,0;-.0374,3.2154,0;.8856,4.3978,0;-5.3481,8.0686,0;-4.7057,8.0464,0;-2.2911,2.6938,0;-2.9335,2.716,0;-4.8013,5.282,0;-5.4437,5.3042,0;-4.0048,7.6088,0;-3.7028,7.0413,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.5035,5.2372,0;-1.0902,4.745,0;-4.4481,4.6826,0;-4.7501,5.2501,0;-.9464,3.9312,0;-1.166,3.3271,0;-2.426,6.581,0;.8831,1.1895,0;-3.8887,3.3824,0;-1.1622,1.6095,0;-.5197,2.3757,0;.4434,6.646,0;-3.8023,5.8809,0;-2.4318,2.6839,0;

Duplicates CHEMBL101694_s0_p7;CHEMBL105081_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p7.sdf

Formula	C₂₉H₃₂NO₄
MW	458.58
InChIKey	XALNSWJGDWVXQW-IUYZNBNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.4627
PSA	71.2
MR	132.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.29519
PM7_Total_Energy_ev	-5352.03726
PM7_Electronic_Energy_ev	-55055.70545
PM7_Dipole_Debye	16.0829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.11
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	427.87
PM7_COSMO_Volue_cubic_ang	548.35
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	11.11
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-7.339
PM7_Electronigativity_ev	7.339
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	7.141463935295677
OPENEYE_Name	(3~{R},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-spiro[2,3,4,5,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,2'-tetralin]-7-one
SMILES	c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)[NH+](CC6)CC8CC8
Canonical_SMILES	Oc1ccc2c3c1O[C@@H]1[C@]43CC[N@@H+]([C@@H](C2)[C@@]4(O)C[C@]2(C1=O)CCc1c(C2)cccc1)CC1CC1
InChI	1/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/p+1/fC29H32NO4/h30H/q+1
InChI_3D	1S/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/p+1/t22-,26-,27-,28+,29-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,19,5,6,14,17,20,22,15,16,29,21,24,7,9,8,12,25,10,11,13,23,27,26,28,30,33,31,34,32/E:(5,6)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;s18;;;s20;s13;s18s19;s15;s10s20s23;s13s16s17s21;s21s25s26;s24;s22s25s29;d13;s11s23;s12;s28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s29;s33;s34;s30;/rC:-7.654,7.2647,0;-7.6885,6.2653,0;-6.7712,7.7345,0;-6.8403,5.7357,0;-.2249,3.6789,0;.3905,4.4672,0;-5.9229,7.2049,0;-5.9575,6.2055,0;-1.2152,3.8177,0;-1.5902,4.7448,0;-.9748,5.533,0;.0155,5.3942,0;-3.3437,6.6155,0;-5.0402,7.6747,0;-2.5991,3.0877,0;-5.1092,5.6759,0;-4.1919,7.1451,0;;1,0,0;-1.5902,4.7448,0;-4.261,5.1463,0;-1.4162,3.7601,0;-2.4954,6.0859,0;.5,.8682,0;-3.4473,3.6173,0;-2.53,5.0865,0;-4.2265,6.1457,0;-3.4128,4.6167,0;-.841,1.9926,0;-2.182,3.117,0;-3.3091,7.6149,0;-1.5343,6.3619,0;.6309,6.1824,0;-3.3782,5.6161,0;-8.0781,7.5296,0;-8.1299,6.0304,0;-6.7539,8.2342,0;-6.8575,5.236,0;-.0374,3.2154,0;.8856,4.3978,0;-5.3481,8.0686,0;-4.7057,8.0464,0;-2.2911,2.6938,0;-2.9335,2.716,0;-4.8013,5.282,0;-5.4437,5.3042,0;-4.0048,7.6088,0;-3.7028,7.0413,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.5035,5.2372,0;-1.0902,4.745,0;-4.4481,4.6826,0;-4.7501,5.2501,0;-.9464,3.9312,0;-1.166,3.3271,0;-2.426,6.581,0;.8831,1.1895,0;-3.8887,3.3824,0;-1.1622,1.6095,0;-.5197,2.3757,0;.4434,6.646,0;-3.8023,5.8809,0;-2.4318,2.6839,0;
Duplicates	CHEMBL101694_s0_p7;CHEMBL105081_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p7.sdf